Creating Spin-One Fermions in the Presence of Artificial Spin-Orbit Fields: Emergent Spinor Physics and Spectroscopic Properties

NASA Astrophysics Data System (ADS)

Kurkcuoglu, Doga Murat; de Melo, C. A. R. Sá

2018-05-01

We propose the creation and investigation of a system of spin-one fermions in the presence of artificial spin-orbit coupling, via the interaction of three hyperfine states of fermionic atoms to Raman laser fields. We explore the emergence of spinor physics in the Hamiltonian described by the interaction between light and atoms, and analyze spectroscopic properties such as dispersion relation, Fermi surfaces, spectral functions, spin-dependent momentum distributions and density of states. Connections to spin-one bosons and SU(3) systems is made, as well relations to the Lifshitz transition and Pomeranchuk instability are presented.

Quantized spin-momentum transfer in atom-sized magnetic systems

NASA Astrophysics Data System (ADS)

Loth, Sebastian

2010-03-01

Our ability to quickly access the vast amounts of information linked in the internet is owed to the miniaturization of magnetic data storage. In modern disk drives the tunnel magnetoresistance effect (TMR) serves as sensitive reading mechanism for the nanoscopic magnetic bits [1]. At its core lies the ability to control the flow of electrons with a material's magnetization. The inverse effect, spin transfer torque (STT), allows one to influence a magnetic layer by high current densities of spin-polarized electrons and carries high hopes for applications in non-volatile magnetic memory [2]. We show that equivalent processes are active in quantum spin systems. We use a scanning tunneling microscope (STM) operating at low temperature and high magnetic field to address individual magnetic structures and probe their spin excitations by inelastic electron tunneling [3]. As model system we investigate transition metal atoms adsorbed to a copper nitride layer grown on a Cu crystal. The magnetic atoms on the surface possess well-defined spin states [4]. Transfer of one magnetic atom to the STM tip's apex creates spin-polarization in the probe tip. The combination of functionalized tip and surface adsorbed atom resembles a TMR structure where the magnetic layers now consist of one magnetic atom each. Spin-polarized current emitted from the probe tip not only senses the magnetic orientation of the atomic spin system, it efficiently transfers spin angular momentum and pumps the quantum spin system between the different spin states. This enables further exploration of the microscopic mechanisms for spin-relaxation and stability of quantum spin systems. [4pt] [1] Zhu and Park, Mater. Today 9, 36 (2006).[0pt] [2] Huai, AAPPS Bulletin 18, 33 (2008).[0pt] [3] Heinrich et al., Science 306, 466 (2004).[0pt] [4] Hirjibehedin et al., Science 317, 1199 (2007).

Spin-Imbalanced Quasi-Two-Dimensional Fermi Gases

NASA Astrophysics Data System (ADS)

Ong, W.; Cheng, Chingyun; Arakelyan, I.; Thomas, J. E.

2015-03-01

We measure the density profiles for a Fermi gas of Li 6 containing N1 spin-up atoms and N2 spin-down atoms, confined in a quasi-two-dimensional geometry. The spatial profiles are measured as a function of spin imbalance N2/N1 and interaction strength, which is controlled by means of a collisional (Feshbach) resonance. The measured cloud radii and central densities are in disagreement with mean-field Bardeen-Cooper-Schrieffer theory for a true two-dimensional system. We find that the data for normal-fluid mixtures are reasonably well fit by a simple two-dimensional polaron model of the free energy. Not predicted by the model is a phase transition to a spin-balanced central core, which is observed above a critical value of N2/N1. Our observations provide important benchmarks for predictions of the phase structure of quasi-two-dimensional Fermi gases.

First spin-resolved electron distributions in crystals from combined polarized neutron and X-ray diffraction experiments.

PubMed

Deutsch, Maxime; Gillon, Béatrice; Claiser, Nicolas; Gillet, Jean-Michel; Lecomte, Claude; Souhassou, Mohamed

2014-05-01

Since the 1980s it has been possible to probe crystallized matter, thanks to X-ray or neutron scattering techniques, to obtain an accurate charge density or spin distribution at the atomic scale. Despite the description of the same physical quantity (electron density) and tremendous development of sources, detectors, data treatment software etc., these different techniques evolved separately with one model per experiment. However, a breakthrough was recently made by the development of a common model in order to combine information coming from all these different experiments. Here we report the first experimental determination of spin-resolved electron density obtained by a combined treatment of X-ray, neutron and polarized neutron diffraction data. These experimental spin up and spin down densities compare very well with density functional theory (DFT) calculations and also confirm a theoretical prediction made in 1985 which claims that majority spin electrons should have a more contracted distribution around the nucleus than minority spin electrons. Topological analysis of the resulting experimental spin-resolved electron density is also briefly discussed.

Gauge-origin dependence in electronic g-tensor calculations

NASA Astrophysics Data System (ADS)

Glasbrenner, Michael; Vogler, Sigurd; Ochsenfeld, Christian

2018-06-01

We present a benchmark study on the gauge-origin dependence of the electronic g-tensor using data from unrestricted density functional theory calculations with the spin-orbit mean field ansatz. Our data suggest in accordance with previous studies that g-tensor calculations employing a common gauge-origin are sufficiently accurate for small molecules; however, for extended molecules, the introduced errors can become relevant and significantly exceed the basis set error. Using calculations with the spin-orbit mean field ansatz and gauge-including atomic orbitals as a reference, we furthermore show that the accuracy and reliability of common gauge-origin approaches in larger molecules depends strongly on the locality of the spin density distribution. We propose a new pragmatic ansatz for choosing the gauge-origin which takes the spin density distribution into account and gives reasonably accurate values for molecules with a single localized spin center. For more general cases like molecules with several spatially distant spin centers, common gauge-origin approaches are shown to be insufficient for consistently achieving high accuracy. Therefore the computation of g-tensors using distributed gauge-origin methods like gauge-including atomic orbitals is considered as the ideal approach and is recommended for larger molecular systems.

Electronic and Magnetic Properties of Ni-Doped Zinc-Blende ZnO: A First-Principles Study.

PubMed

Xue, Suqin; Zhang, Fuchun; Zhang, Shuili; Wang, Xiaoyang; Shao, Tingting

2018-04-26

The electronic structure, band structure, density of state, and magnetic properties of Ni-doped zinc-blende (ZB) ZnO are studied by using the first-principles method based on the spin-polarized density-functional theory. The calculated results show that Ni atoms can induce a stable ferromagnetic (FM) ground state in Ni-doped ZB ZnO. The magnetic moments mainly originate from the unpaired Ni 3 d orbitals, and the O 2 p orbitals contribute a little to the magnetic moments. The magnetic moment of a supercell including a single Ni atom is 0.79 μ B . The electronic structure shows that Ni-doped ZB ZnO is a half-metallic FM material. The strong spin-orbit coupling appears near the Fermi level and shows obvious asymmetry for spin-up and spin-down density of state, which indicates a significant hybrid effects from the Ni 3 d and O 2 p states. However, the coupling of the anti-ferromagnetic (AFM) state show metallic characteristic, the spin-up and spin-down energy levels pass through the Fermi surface. The magnetic moment of a single Ni atom is 0.74 μ B . Moreover, the results show that the Ni 3 d and O 2 p states have a strong p - d hybridization effect near the Fermi level and obtain a high stability. The above theoretical results demonstrate that Ni-doped zinc blende ZnO can be considered as a potential half-metal FM material and dilute magnetic semiconductors.

Momentum-resolved radio-frequency spectroscopy of a spin-orbit-coupled atomic Fermi gas near a Feshbach resonance in harmonic traps

NASA Astrophysics Data System (ADS)

Peng, Shi-Guo; Liu, Xia-Ji; Hu, Hui; Jiang, Kaijun

2012-12-01

We theoretically investigate the momentum-resolved radio-frequency spectroscopy of a harmonically trapped atomic Fermi gas near a Feshbach resonance in the presence of equal Rashba and Dresselhaus spin-orbit coupling. The system is qualitatively modeled as an ideal gas mixture of atoms and molecules, in which the properties of molecules, such as the wave function, binding energy, and effective mass, are determined from the two-particle solution of two interacting atoms. We calculate separately the radio-frequency response from atoms and molecules at finite temperatures by using the standard Fermi golden rule and take into account the effect of harmonic traps within local density approximation. The total radio-frequency spectroscopy is discussed as functions of temperature and spin-orbit coupling strength. Our results give a qualitative picture of radio-frequency spectroscopy of a resonantly interacting spin-orbit-coupled Fermi gas and can be directly tested in atomic Fermi gases of 40K atoms at Shanxi University and 6Li atoms at the Massachusetts Institute of Technology.

Unified Description of Dynamics of a Repulsive Two-Component Fermi Gas

NASA Astrophysics Data System (ADS)

Grochowski, Piotr T.; Karpiuk, Tomasz; Brewczyk, Mirosław; Rzążewski, Kazimierz

2017-11-01

We study a binary spin mixture of a zero-temperature repulsively interacting Li 6 atoms using both the atomic-orbital and density-functional approaches. The gas is initially prepared in a configuration of two magnetic domains and we determine the frequency of the spin-dipole oscillations which are emerging after the repulsive barrier, initially separating the domains, is removed. We find, in agreement with recent experiment [G. Valtolina et al., Nat. Phys. 13, 704 (2017), 10.1038/nphys4108], the occurrence of a ferromagnetic instability in an atomic gas while the interaction strength between different spin states is increased, after which the system becomes ferromagnetic. The ferromagnetic instability is preceded by the softening of the spin-dipole mode.

Fluorescent Fe K Emission from High Density Accretion Disks

NASA Astrophysics Data System (ADS)

Bautista, Manuel; Mendoza, Claudio; Garcia, Javier; Kallman, Timothy R.; Palmeri, Patrick; Deprince, Jerome; Quinet, Pascal

2018-06-01

Iron K-shell lines emitted by gas closely orbiting black holes are observed to be grossly broadened and skewed by Doppler effects and gravitational redshift. Accordingly, models for line profiles are widely used to measure the spin (i.e., the angular momentum) of astrophysical black holes. The accuracy of these spin estimates is called into question because fitting the data requires very high iron abundances, several times the solar value. Meanwhile, no plausible physical explanation has been proffered for why these black hole systems should be so iron rich. The most likely explanation for the super-solar iron abundances is a deficiency in the models, and the leading candidate cause is that current models are inapplicable at densities above 1018 cm-3. We study the effects of high densities on the atomic parameters and on the spectral models for iron ions. At high densities, Debye plasma can affect the effective atomic potential of the ions, leading to observable changes in energy levels and atomic rates with respect to the low density case. High densities also have the effec of lowering energy the atomic continuum and reducing the recombination rate coefficients. On the spectral modeling side, high densities drive level populations toward a Boltzman distribution and very large numbers of excited atomic levels, typically accounted for in theoretical spectral models, may contribute to the K-shell spectrum.

Spin switch in iron phthalocyanine on Au(111) surface by hydrogen adsorption

NASA Astrophysics Data System (ADS)

Wang, Yu; Li, Xiaoguang; Zheng, Xiao; Yang, Jinlong

2017-10-01

The manipulation of spin states at the molecular scale is of fundamental importance for the development of molecular spintronic devices. One of the feasible approaches for the modification of a molecular spin state is through the adsorption of certain specific atoms or molecules including H, NO, CO, NH3, and O2. In this paper, we demonstrate that the local spin state of an individual iron phthalocyanine (FePc) molecule adsorbed on an Au(111) surface exhibits controllable switching by hydrogen adsorption, as evidenced by using first-principles calculations based on density functional theory. Our theoretical calculations indicate that different numbers of hydrogen adsorbed at the pyridinic N sites of the FePc molecule largely modify the structural and electronic properties of the FePc/Au(111) composite by forming extra N-H bonds. In particular, the adsorption of one or up to three hydrogen atoms induces a redistribution of charge (spin) density within the FePc molecule, and hence a switching to a low spin state (S = 1/2) from an intermediate spin state (S = 1) is achieved, while the adsorption of four hydrogen atoms distorts the molecular conformation by increasing Fe-N bond lengths in FePc and thus breaks the ligand field exerted on the Fe 3d orbitals via stronger hybridization with the substrate, leading to an opposite switching to a high-spin state (S = 2). These findings obtained from the theoretical simulations could be useful for experimental manipulation or design of single-molecule spintronic devices.

Defect Induced Electronic Structure of Uranofullerene

PubMed Central

Dai, Xing; Cheng, Cheng; Zhang, Wei; Xin, Minsi; Huai, Ping; Zhang, Ruiqin; Wang, Zhigang

2013-01-01

The interaction between the inner atoms/cluster and the outer fullerene cage is the source of various novel properties of endohedral metallofullerenes. Herein, we introduce an adatom-type spin polarization defect on the surface of a typical endohedral stable U2@C60 to predict the associated structure and electronic properties of U2@C61 based on the density functional theory method. We found that defect induces obvious changes in the electronic structure of this metallofullerene. More interestingly, the ground state of U2@C61 is nonet spin in contrast to the septet of U2@C60. Electronic structure analysis shows that the inner U atoms and the C ad-atom on the surface of the cage contribute together to this spin state, which is brought about by a ferromagnetic coupling between the spin of the unpaired electrons of the U atoms and the C ad-atom. This discovery may provide a possible approach to adapt the electronic structure properties of endohedral metallofullerenes. PMID:23439318

Investigation of magnetism in aluminum-doped silicon carbide nanotubes

NASA Astrophysics Data System (ADS)

Behzad, Somayeh; Chegel, Raad

2013-11-01

The effect of aluminum doping on the structural, electronic and magnetic properties of (8,0) silicon carbide nanotube (SiCNT) is investigated using spin-polarized density functional theory. It is found from the calculation of the formation energies that aluminum substitution for silicon atom is preferred. Our results show that the magnetization depends on the substitutional site, aluminum substitution at silicon site does not introduce any spin-polarization, whereas the aluminum substitution for carbon atom yields a spin polarized, almost dispersionless π band within the original band gap.

Exchange-correlation energies of atoms from efficient density functionals: influence of the electron density

DOE PAGES

Tao, Jianmin; Ye, Lin -Hui; Duan, Yuhua

2017-11-20

The primary goal of Kohn–Sham density functional theory is to evaluate the exchange-correlation contribution to electronic properties. However, the accuracy of a density functional can be affected by the electron density. Here we apply the nonempirical Tao–Mo (TM) semilocal functional to study the influence of the electron density on the exchange and correlation energies of atoms and ions, and compare the results with the commonly used nonempirical semilocal functionals local spin-density approximation (LSDA), Perdew–Burke–Ernzerhof (PBE), Tao–Perdew–Staroverov–Scuseria (TPSS), and hybrid functional PBE0. We find that the spin-restricted Hartree–Fock density yields the exchange and correlation energies in good agreement with the Optimizedmore » Effective Potential method, particularly for spherical atoms and ions. However, the errors of these semilocal and hybrid functionals become larger for self-consistent densities. We further find that the quality of the electron density have greater effect on the exchange-correlation energies of kinetic energy density-dependent meta-GGA functionals TPSS and TM than on those of the LSDA and GGA, and therefore, should have greater influence on the performance of meta-GGA functionals. Lastly, we show that the influence of the density quality on PBE0 is slightly reduced, compared to that of PBE, due to the exact mixing.« less

Exchange-correlation energies of atoms from efficient density functionals: influence of the electron density

NASA Astrophysics Data System (ADS)

Tao, Jianmin; Ye, Lin-Hui; Duan, Yuhua

2017-12-01

The primary goal of Kohn-Sham density functional theory is to evaluate the exchange-correlation contribution to electronic properties. However, the accuracy of a density functional can be affected by the electron density. Here we apply the nonempirical Tao-Mo (TM) semilocal functional to study the influence of the electron density on the exchange and correlation energies of atoms and ions, and compare the results with the commonly used nonempirical semilocal functionals local spin-density approximation (LSDA), Perdew-Burke-Ernzerhof (PBE), Tao-Perdew-Staroverov-Scuseria (TPSS), and hybrid functional PBE0. We find that the spin-restricted Hartree-Fock density yields the exchange and correlation energies in good agreement with the Optimized Effective Potential method, particularly for spherical atoms and ions. However, the errors of these semilocal and hybrid functionals become larger for self-consistent densities. We further find that the quality of the electron density have greater effect on the exchange-correlation energies of kinetic energy density-dependent meta-GGA functionals TPSS and TM than on those of the LSDA and GGA, and therefore, should have greater influence on the performance of meta-GGA functionals. Finally, we show that the influence of the density quality on PBE0 is slightly reduced, compared to that of PBE, due to the exact mixing.

Exchange-correlation energies of atoms from efficient density functionals: influence of the electron density

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tao, Jianmin; Ye, Lin -Hui; Duan, Yuhua

The primary goal of Kohn–Sham density functional theory is to evaluate the exchange-correlation contribution to electronic properties. However, the accuracy of a density functional can be affected by the electron density. Here we apply the nonempirical Tao–Mo (TM) semilocal functional to study the influence of the electron density on the exchange and correlation energies of atoms and ions, and compare the results with the commonly used nonempirical semilocal functionals local spin-density approximation (LSDA), Perdew–Burke–Ernzerhof (PBE), Tao–Perdew–Staroverov–Scuseria (TPSS), and hybrid functional PBE0. We find that the spin-restricted Hartree–Fock density yields the exchange and correlation energies in good agreement with the Optimizedmore » Effective Potential method, particularly for spherical atoms and ions. However, the errors of these semilocal and hybrid functionals become larger for self-consistent densities. We further find that the quality of the electron density have greater effect on the exchange-correlation energies of kinetic energy density-dependent meta-GGA functionals TPSS and TM than on those of the LSDA and GGA, and therefore, should have greater influence on the performance of meta-GGA functionals. Lastly, we show that the influence of the density quality on PBE0 is slightly reduced, compared to that of PBE, due to the exact mixing.« less

Calculations with the quasirelativistic local-spin-density-functional theory for high-Z atoms

DOE Office of Scientific and Technical Information (OSTI.GOV)

Guo, Y.; Whitehead, M.A.

1988-10-01

The generalized-exchange local-spin-density-functional theory (LSD-GX) with relativistic corrections of the mass velocity and Darwin terms has been used to calculate statistical total energies for the neutral atoms, the positive ions, and the negative ions for high-Z elements. The effect of the correlation and relaxation correction on the statistical total energy is discussed. Comparing the calculated results for the ionization potentials and electron affinities for the atoms (atomic number Z from 37 to 56 and 72 to 80) with experiment, shows that for the atoms rubidium to barium both the LSD-GX and the quasirelativistic LSD-GX, with self-interaction correction, Gopinathan, Whitehead, andmore » Bogdanovic's Fermi-hole parameters (Phys. Rev. A 14, 1 (1976)), and Vosko, Wilk, and Nusair's correlation correction (Can. J. Phys. 58, 1200 (1980)), are very good methods for calculating ionization potentials and electron affinities. For the atoms hafnium to mercury the relativistic effect has to be considered.« less

Spin-orbit-coupled fermions in an optical lattice clock

NASA Astrophysics Data System (ADS)

Kolkowitz, S.; Bromley, S. L.; Bothwell, T.; Wall, M. L.; Marti, G. E.; Koller, A. P.; Zhang, X.; Rey, A. M.; Ye, J.

2017-02-01

Engineered spin-orbit coupling (SOC) in cold-atom systems can enable the study of new synthetic materials and complex condensed matter phenomena. However, spontaneous emission in alkali-atom spin-orbit-coupled systems is hindered by heating, limiting the observation of many-body effects and motivating research into potential alternatives. Here we demonstrate that spin-orbit-coupled fermions can be engineered to occur naturally in a one-dimensional optical lattice clock. In contrast to previous SOC experiments, here the SOC is both generated and probed using a direct ultra-narrow optical clock transition between two electronic orbital states in 87Sr atoms. We use clock spectroscopy to prepare lattice band populations, internal electronic states and quasi-momenta, and to produce spin-orbit-coupled dynamics. The exceptionally long lifetime of the excited clock state (160 seconds) eliminates decoherence and atom loss from spontaneous emission at all relevant experimental timescales, allowing subsequent momentum- and spin-resolved in situ probing of the SOC band structure and eigenstates. We use these capabilities to study Bloch oscillations, spin-momentum locking and Van Hove singularities in the transition density of states. Our results lay the groundwork for using fermionic optical lattice clocks to probe new phases of matter.

Studies on Electronic Structure and Magnetic Properties of an Organic Magnet with Metallic Mn2+ and Cu2+ Ions

NASA Astrophysics Data System (ADS)

Yao, Jian-Guo; Peng, Guang-Xiong

2004-11-01

The electronic structure and the magnetic properties of the non-pure organic ferromagnetic compound MnCu(pbaOH)(H2O)3 with pbaOH = 2-hydroxy-1, 3-propylenebis (oxamato) are studied by using the density-functional theory with local-spin-density approximation. The density of states, total energy, and the spin magnetic moment are calculated. The calculations reveal that the compound MnCu(pbaOH)(H20)3 has a stable metal-ferromagnetic ground state, and the spin magnetic moment per molecule is 2.208 μB, and the spin magnetic moment is mainly from Mn ion and Cu ion. An antiferromagnetic order is expected and the antiferromagnetic exchange interaction of d-electrons of Cu and Mn passes through the antiferromagnetic interaction between the adjacent C, O, and N atoms along the path linking the atoms Cu and Mn. The project supported by National Natural Science Foundation of China under Grant No. 10375074 and Hubei Automotive Industries Institute Foundation under Grant No. QY2002-16

Spin-Multiplet Components and Energy Splittings by Multistate Density Functional Theory.

PubMed

Grofe, Adam; Chen, Xin; Liu, Wenjian; Gao, Jiali

2017-10-05

Kohn-Sham density functional theory has been tremendously successful in chemistry and physics. Yet, it is unable to describe the energy degeneracy of spin-multiplet components with any approximate functional. This work features two contributions. (1) We present a multistate density functional theory (MSDFT) to represent spin-multiplet components and to determine multiplet energies. MSDFT is a hybrid approach, taking advantage of both wave function theory and density functional theory. Thus, the wave functions, electron densities and energy density-functionals for ground and excited states and for different components are treated on the same footing. The method is illustrated on valence excitations of atoms and molecules. (2) Importantly, a key result is that for cases in which the high-spin components can be determined separately by Kohn-Sham density functional theory, the transition density functional in MSDFT (which describes electronic coupling) can be defined rigorously. The numerical results may be explored to design and optimize transition density functionals for configuration coupling in multiconfigurational DFT.

Tunable charge donation and spin polarization of metal adsorbates on graphene using an applied electric field

NASA Astrophysics Data System (ADS)

Parq, Jae-Hyeon; Yu, Jaejun; Kwon, Young-Kyun; Kim, Gunn

2010-11-01

Metal atoms on graphene, when ionized, can act as a point-charge impurity to probe a charge response of graphene with the Dirac cone band structure. To understand the microscopic physics of the metal-atom-induced charge and spin polarization in graphene, we present scanning tunneling spectroscopy (STS) simulations based on density-functional theory calculations. We find that a Cs atom on graphene is fully ionized with a significant band-bending feature in the STS whereas the charge and magnetic states of Ba and La atoms on graphene appear to be complicated due to orbital hybridization and Coulomb interaction. By applying external electric field, we observe changes in charge donations and spin magnetic moments of the metal adsorbates on graphene.

Internal Spin Control, Squeezing and Decoherence in Ensembles of Alkali Atomic Spins

NASA Astrophysics Data System (ADS)

Norris, Leigh Morgan

Large atomic ensembles interacting with light are one of the most promising platforms for quantum information processing. In the past decade, novel applications for these systems have emerged in quantum communication, quantum computing, and metrology. Essential to all of these applications is the controllability of the atomic ensemble, which is facilitated by a strong coupling between the atoms and light. Non-classical spin squeezed states are a crucial step in attaining greater ensemble control. The degree of entanglement present in these states, furthermore, serves as a benchmark for the strength of the atom-light interaction. Outside the broader context of quantum information processing with atomic ensembles, spin squeezed states have applications in metrology, where their quantum correlations can be harnessed to improve the precision of magnetometers and atomic clocks. This dissertation focuses upon the production of spin squeezed states in large ensembles of cold trapped alkali atoms interacting with optical fields. While most treatments of spin squeezing consider only the case in which the ensemble is composed of two level systems or qubits, we utilize the entire ground manifold of an alkali atom with hyperfine spin f greater than or equal to 1/2, a qudit. Spin squeezing requires non-classical correlations between the constituent atomic spins, which are generated through the atoms' collective coupling to the light. Either through measurement or multiple interactions with the atoms, the light mediates an entangling interaction that produces quantum correlations. Because the spin squeezing treated in this dissertation ultimately originates from the coupling between the light and atoms, conventional approaches of improving this squeezing have focused on increasing the optical density of the ensemble. The greater number of internal degrees of freedom and the controllability of the spin-f ground hyperfine manifold enable novel methods of enhancing squeezing. In particular, we find that state preparation using control of the internal hyperfine spin increases the entangling power of squeezing protocols when f>1/2. Post-processing of the ensemble using additional internal spin control converts this entanglement into metrologically useful spin squeezing. By employing a variation of the Holstein-Primakoff approximation, in which the collective spin observables of the atomic ensemble are treated as quadratures of a bosonic mode, we model entanglement generation, spin squeezing and the effects of internal spin control. The Holstein-Primakoff formalism also enables us to take into account the decoherence of the ensemble due to optical pumping. While most works ignore or treat optical pumping phenomenologically, we employ a master equation derived from first principles. Our analysis shows that state preparation and the hyperfine spin size have a substantial impact upon both the generation of spin squeezing and the decoherence of the ensemble. Through a numerical search, we determine state preparations that enhance squeezing protocols while remaining robust to optical pumping. Finally, most work on spin squeezing in atomic ensembles has treated the light as a plane wave that couples identically to all atoms. In the final part of this dissertation, we go beyond the customary plane wave approximation on the light and employ focused paraxial beams, which are more efficiently mode matched to the radiation pattern of the atomic ensemble. The mathematical formalism and the internal spin control techniques that we applied in the plane wave case are generalized to accommodate the non-homogeneous paraxial probe. We find the optimal geometries of the atomic ensemble and the probe for mode matching and generation of spin squeezing.

Internal Spin Control, Squeezing and Decoherence in Ensembles of Alkali Atomic Spins

NASA Astrophysics Data System (ADS)

Norris, Leigh Morgan

Large atomic ensembles interacting with light are one of the most promising platforms for quantum information processing. In the past decade, novel applications for these systems have emerged in quantum communication, quantum computing, and metrology. Essential to all of these applications is the controllability of the atomic ensemble, which is facilitated by a strong coupling between the atoms and light. Non-classical spin squeezed states are a crucial step in attaining greater ensemble control. The degree of entanglement present in these states, furthermore, serves as a benchmark for the strength of the atom-light interaction. Outside the broader context of quantum information processing with atomic ensembles, spin squeezed states have applications in metrology, where their quantum correlations can be harnessed to improve the precision of magnetometers and atomic clocks. This dissertation focuses upon the production of spin squeezed states in large ensembles of cold trapped alkali atoms interacting with optical fields. While most treatments of spin squeezing consider only the case in which the ensemble is composed of two level systems or qubits, we utilize the entire ground manifold of an alkali atom with hyperfine spin f greater or equal to 1/2, a qudit. Spin squeezing requires non-classical correlations between the constituent atomic spins, which are generated through the atoms' collective coupling to the light. Either through measurement or multiple interactions with the atoms, the light mediates an entangling interaction that produces quantum correlations. Because the spin squeezing treated in this dissertation ultimately originates from the coupling between the light and atoms, conventional approaches of improving this squeezing have focused on increasing the optical density of the ensemble. The greater number of internal degrees of freedom and the controllability of the spin-f ground hyperfine manifold enable novel methods of enhancing squeezing. In particular, we find that state preparation using control of the internal hyperfine spin increases the entangling power of squeezing protocols when f >1/2. Post-processing of the ensemble using additional internal spin control converts this entanglement into metrologically useful spin squeezing. By employing a variation of the Holstein-Primakoff approximation, in which the collective spin observables of the atomic ensemble are treated as quadratures of a bosonic mode, we model entanglement generation, spin squeezing and the effects of internal spin control. The Holstein-Primakoff formalism also enables us to take into account the decoherence of the ensemble due to optical pumping. While most works ignore or treat optical pumping phenomenologically, we employ a master equation derived from first principles. Our analysis shows that state preparation and the hyperfine spin size have a substantial impact upon both the generation of spin squeezing and the decoherence of the ensemble. Through a numerical search, we determine state preparations that enhance squeezing protocols while remaining robust to optical pumping. Finally, most work on spin squeezing in atomic ensembles has treated the light as a plane wave that couples identically to all atoms. In the final part of this dissertation, we go beyond the customary plane wave approximation on the light and employ focused paraxial beams, which are more efficiently mode matched to the radiation pattern of the atomic ensemble. The mathematical formalism and the internal spin control techniques that we applied in the plane wave case are generalized to accommodate the non-homogeneous paraxial probe. We find the optimal geometries of the atomic ensemble and the probe for mode matching and generation of spin squeezing.

First-principles study of low-spin LaCoO3 with structurally consistent Hubbard U

NASA Astrophysics Data System (ADS)

Hsu, H.; Umemoto, K.; Cococcioni, M.; Wentzcovitch, R.

2008-12-01

We use the local density approximation + Hubbard U (LDA+U) method to calculate the structural and electronic properties of low-spin LaCoO3. The Hubbard U is obtained by first principles and consistent with each fully-optimized atomic structure at different pressures. With structurally consistent U, the fully-optimized atomic structure agrees with experimental data better than the calculations with fixed or vanishing U. A discussion on how the Hubbard U affects the electronic and atomic structure of LaCoO3 is also given.

Atomic-scale inversion of spin polarization at an organic-antiferromagnetic interface

NASA Astrophysics Data System (ADS)

Caffrey, Nuala M.; Ferriani, Paolo; Marocchi, Simone; Heinze, Stefan

2013-10-01

Using first-principles calculations, we show that the magnetic properties of a two-dimensional antiferromagnetic transition-metal surface are modified on the atomic scale by the adsorption of small organic molecules. We consider benzene (C6H6), cyclooctatetraene (C8H8), and a small transition-metal-benzene complex (BzV) adsorbed on a single atomic layer of Mn deposited on the W(110) surface—a surface which exhibits a nearly antiferromagnetic alignment of the magnetic moments in adjacent Mn rows. Due to the spin dependent hybridization of the molecular pz orbitals with the d states of the Mn monolayer, there is a significant reduction of the magnetic moments in the Mn film. Furthermore, the spin polarization at this organic-antiferromagnetic interface is found to be modulated on the atomic scale, both enhanced and inverted, as a result of the molecular adsorption. We show that this effect can be resolved by spin-polarized scanning tunneling microscopy (SP-STM). Our simulated SP-STM images display a spatially dependent spin resolved vacuum charge density above an adsorbed molecule—i.e., different regions above the molecule sustain different signs of spin polarization. While states with s and p symmetry dominate the vacuum charge density in the vicinity of the Fermi energy for the clean magnetic surface, we demonstrate that after a molecule is adsorbed those d states, which are normally suppressed due to their symmetry, can play a crucial role in the vacuum due to their interaction with the molecular orbitals. We also model the effect of small deviations from perfect antiferromagnetic ordering, induced by the slight canting of magnetic moments due to the spin spiral ground state of Mn/W(110).

Effect of structural defects on electronic and magnetic properties of ZrS2 monolayer

NASA Astrophysics Data System (ADS)

Wang, Haiyang; Zhao, Xu; Gao, Yonghui; Wang, Tianxing; Wei, Shuyi

2018-04-01

We aimed at ten configurations of vacancy defects and used the first-principles methods based on density functional theory to research electronic and magnetic properties of ZrS2 monolayer. Results show that the system of two-zirconium vacancy (V2zr) and one Zr atom + one S atom vacancy (V1Zr+1S) can induce to total spin magnetic moment of 0.245μB and 0.196μB, respectively. In addition, three and six S atoms vacancy can induce corresponding system to manifest spin magnetic moment of 0.728μB and 3.311μB, respectively. In S atom vacancy defects, vacancy defects can transform the system from semiconductor to metal, several of the Zr atoms and adjacent S atoms display antiferromagnetism coupling in three apart S atom vacancy defects. Vacancy defects can make the intrisic monolayer ZrS2 transform semiconductor into metal. These results are important for the achievement of spin devices based on ZrS2 semiconductor.

Polarized internal target apparatus

DOEpatents

Holt, Roy J.

1986-01-01

A polarized internal target apparatus with a polarized gas target of improved polarization and density achieved by mixing target gas atoms with a small amount of alkali metal gas atoms, and passing a high intensity polarized light source into the mixture to cause the alkali metal gas atoms to become polarized which interact in spin exchange collisions with target gas atoms yielding polarized target gas atoms.

Two-component hybrid time-dependent density functional theory within the Tamm-Dancoff approximation.

PubMed

Kühn, Michael; Weigend, Florian

2015-01-21

We report the implementation of a two-component variant of time-dependent density functional theory (TDDFT) for hybrid functionals that accounts for spin-orbit effects within the Tamm-Dancoff approximation (TDA) for closed-shell systems. The influence of the admixture of Hartree-Fock exchange on excitation energies is investigated for several atoms and diatomic molecules by comparison to numbers for pure density functionals obtained previously [M. Kühn and F. Weigend, J. Chem. Theory Comput. 9, 5341 (2013)]. It is further related to changes upon switching to the local density approximation or using the full TDDFT formalism instead of TDA. Efficiency is demonstrated for a comparably large system, Ir(ppy)3 (61 atoms, 1501 basis functions, lowest 10 excited states), which is a prototype molecule for organic light-emitting diodes, due to its "spin-forbidden" triplet-singlet transition.

Magnetic anisotropy of heteronuclear dimers in the gas phase and supported on graphene: relativistic density-functional calculations.

PubMed

Błoński, Piotr; Hafner, Jürgen

2014-04-09

The structural and magnetic properties of mixed PtCo, PtFe, and IrCo dimers in the gas phase and supported on a free-standing graphene layer have been calculated using density-functional theory, both in the scalar-relativistic limit and self-consistently including spin-orbit coupling. The influence of the strong magnetic moments of the 3d atoms on the spin and orbital moments of the 5d atoms, and the influence of the strong spin-orbit coupling contributed by the 5d atom on the orbital moments of the 3d atoms have been studied in detail. The magnetic anisotropy energy is found to depend very sensitively on the nature of the eigenstates in the vicinity of the Fermi level, as determined by band filling, exchange splitting and spin-orbit coupling. The large magnetic anisotropy energy of free PtCo and IrCo dimers relative to the easy direction parallel to the dimer axis is coupled to a strong anisotropy of the orbital magnetic moments of the Co atom for both dimers, and also on the Ir atom in IrCo. In contrast the PtFe dimer shows a weak perpendicular anisotropy and only small spin and orbital anisotropies of opposite sign on the two atoms. For dimers supported on graphene, the strong binding within the dimer and the stronger interaction of the 3d atom with the substrate stabilizes an upright geometry. Spin and orbital moments on the 3d atom are strongly quenched, but due to the weaker binding within the dimer the properties of the 5d atom are more free-atom-like with increased spin and orbital moments. The changes in the magnetic moment are reflected in the structure of the electronic eigenstates near the Fermi level, for all three dimers the easy magnetic direction is now parallel to the dimer axis and perpendicular to the graphene layer. The already very large magnetic anisotropy energy (MAE) of IrCo is further enhanced by the interaction with the support, the MAE of PtFe changes sign, and that of the PtCo dimer is reduced. These changes are discussed in relation to the relativistic electronic structure of free and supported dimers and it is demonstrated that the existence of a partially occupied quasi-degenerate state at the Fermi level favors the formation of a large magnetic anisotropy.

Spin polarization properties of benzene/graphene with transition metals as dopants: First principles calculations

NASA Astrophysics Data System (ADS)

Yuan, X. B.; Tian, Y. L.; Zhao, X. W.; Yue, W. W.; Hu, G. C.; Ren, J. F.

2018-05-01

First principles calculations are used to study the spin polarization properties of benzene molecule adsorbed on the graphene surface which doped with transition metals including Mn, Cr, Fe, Co, and Ni. The densities of states (DOS) of the benzene molecule can be induced to be spin split at the Fermi level only when it is adsorbed on Mn-, and Cr-doped graphene. The p-orbital of the benzene molecule will interact with the d orbital of the doped atoms, which will generate new spin coupling states and lead to obvious spin polarization of the benzene molecule. The spin-polarized density distributions as well as the differential charge density distributions of the systems also suggest that Mn-doped graphene will induce bigger spin polarization than that of Cr-doped graphene. Benzene molecule could be spin-polarized when it is adsorbed on the graphene surface with transition metal dopants, which could be a new method for researching graphene-based organic spintronic devices.

A state interaction spin-orbit coupling density matrix renormalization group method

NASA Astrophysics Data System (ADS)

Sayfutyarova, Elvira R.; Chan, Garnet Kin-Lic

2016-06-01

We describe a state interaction spin-orbit (SISO) coupling method using density matrix renormalization group (DMRG) wavefunctions and the spin-orbit mean-field (SOMF) operator. We implement our DMRG-SISO scheme using a spin-adapted algorithm that computes transition density matrices between arbitrary matrix product states. To demonstrate the potential of the DMRG-SISO scheme we present accurate benchmark calculations for the zero-field splitting of the copper and gold atoms, comparing to earlier complete active space self-consistent-field and second-order complete active space perturbation theory results in the same basis. We also compute the effects of spin-orbit coupling on the spin-ladder of the iron-sulfur dimer complex [Fe2S2(SCH3)4]3-, determining the splitting of the lowest quartet and sextet states. We find that the magnitude of the zero-field splitting for the higher quartet and sextet states approaches a significant fraction of the Heisenberg exchange parameter.

Electronic Structures of Silicene Nanoribbons: Two-Edge-Chemistry Modification and First-Principles Study.

PubMed

Yao, Yin; Liu, Anping; Bai, Jianhui; Zhang, Xuanmei; Wang, Rui

2016-12-01

In this paper, we investigate the structural and electronic properties of zigzag silicene nanoribbons (ZSiNRs) with edge-chemistry modified by H, F, OH, and O, using the ab initio density functional theory method and local spin-density approximation. Three kinds of spin polarized configurations are considered: nonspin polarization (NM), ferromagnetic spin coupling for all electrons (FM), ferromagnetic ordering along each edge, and antiparallel spin orientation between the two edges (AFM). The H, F, and OH groups modified 8-ZSiNRs have the AFM ground state. The directly edge oxidized (O1) ZSiNRs yield the same energy and band structure for NM, FM, and AFM configurations, owning to the same s p (2) hybridization. And replacing the Si atoms on the two edges with O atoms (O2) yields FM ground state. The edge-chemistry-modified ZSiNRs all exhibit metallic band structures. And the modifications introduce special edge state strongly localized at the Si atoms in the edge, except for the O1 form. The modification of the zigzag edges of silicene nanoribbons is a key issue to apply the silicene into the field effect transistors (FETs) and gives more necessity to better understand the experimental findings.

On-top density functionals for the short-range dynamic correlation between electrons of opposite and parallel spin

NASA Astrophysics Data System (ADS)

Hollett, Joshua W.; Pegoretti, Nicholas

2018-04-01

Separate, one-parameter, on-top density functionals are derived for the short-range dynamic correlation between opposite and parallel-spin electrons, in which the electron-electron cusp is represented by an exponential function. The combination of both functionals is referred to as the Opposite-spin exponential-cusp and Fermi-hole correction (OF) functional. The two parameters of the OF functional are set by fitting the ionization energies and electron affinities, of the atoms He to Ar, predicted by ROHF in combination with the OF functional to the experimental values. For ionization energies, the overall performance of ROHF-OF is better than completely renormalized coupled-cluster [CR-CC(2,3)] and better than, or as good as, conventional density functional methods. For electron affinities, the overall performance of ROHF-OF is less impressive. However, for both ionization energies and electron affinities of third row atoms, the mean absolute error of ROHF-OF is only 3 kJ mol-1.

Implementation of Magnetic Dipole Interaction in the Planewave-Basis Approach for Slab Systems

NASA Astrophysics Data System (ADS)

Oda, Tatsuki; Obata, Masao

2018-06-01

We implemented the magnetic dipole interaction (MDI) in a first-principles planewave-basis electronic structure calculation based on spin density functional theory. This implementation, employing the two-dimensional Ewald summation, enables us to obtain the total magnetic anisotropy energy of slab materials with contributions originating from both spin-orbit and magnetic dipole-dipole couplings on the same footing. The implementation was demonstrated using an iron square lattice. The result indicates that the magnetic anisotropy of the MDI is much less than that obtained from the atomic magnetic moment model due to the prolate quadrupole component of the spin magnetic moment density. We discuss the reduction in the anisotropy of the MDI in the case of modulation of the quadrupole component and the effect of magnetic field arising from the MDI on atomic scale.

Polarized internal target apparatus

DOEpatents

Holt, R.J.

1984-10-10

A polarized internal target apparatus with a polarized gas target of improved polarization and density (achieved by mixing target gas atoms with a small amount of alkali metal gas atoms, and passing a high intensity polarized light source into the mixture to cause the alkali metal gas atoms to become polarized which interact in spin exchange collisions with target gas atoms yielding polarized target gas atoms) is described.

Phonon induced magnetism in ionic materials

NASA Astrophysics Data System (ADS)

Restrepo, Oscar D.; Antolin, Nikolas; Jin, Hyungyu; Heremans, Joseph P.; Windl, Wolfgang

2014-03-01

Thermoelectric phenomena in magnetic materials create exciting possibilities in future spin caloritronic devices by manipulating spin information using heat. An accurate understanding of the spin-lattice interactions, i.e. the coupling between magnetic excitations (magnons) and lattice vibrations (phonons), holds the key to unraveling their underlying physics. We report ab initio frozen-phonon calculations of CsI that result in non-zero magnetization when the degeneracy between spin-up and spin-down electronic density of states is lifted for certain phonon displacement patterns. For those, the magnetization as a function of atomic displacement shows a sharp resonance due to the electronic states on the displaced Cs atoms, while the electrons on indium form a continuous background magnetization. We relate this resonance to the generation of a two-level system in the spin-polarized Cs partial density of states as a function of displacement, which we propose to be described by a simple resonant-susceptibility model. Current work extends these investigations to semiconductors such as InSb. ODR and WW are supported by the Center for Emergent Materials, an NSF MRSEC at OSU (Grant DMR-0820414).HJ and JPH are supported by AFOSR MURI Cryogenic Peltier Cooling, Contract #FA9550-10-1-0533.

Lithium doping and vacancy effects on the structural, electronic and magnetic properties of hexagonal boron nitride sheet: A first-principles calculation

NASA Astrophysics Data System (ADS)

Fartab, Dorsa S.; Kordbacheh, Amirhossein Ahmadkhan

2018-06-01

The first-principles calculations based on spin-polarized density functional theory is carried out to investigate the structural, electronic and magnetic properties of a hexagonal boron nitride sheet (h-BNS) doped by one or two lithium atom(s). Moreover, a vacancy in the neighborhood of one Li-substituted atom is introduced into the system. All optimized structures indicate significant local deformations with Li atom(s) protruded to the exterior of the sheet. The defects considered at N site are energetically more favorable than their counterpart structures at B site. The spin-polarized impurity states appear within the bandgap region of the pristine h-BNS, which lead to a spontaneous magnetization with the largest magnetic moments of about 2 μB in where a single or two B atom(s) are replaced by Li atom(s). Furthermore, the Li substitution for a single B atom increases the density of holes compared to that of electrons forming a p-type semiconductor. More interestingly, the structure in which two Li are substituted two neighboring B atoms appears to show desired half-metallic behavior that may be applicable in spintronic. The results provide a way to enhance the conductivity and magnetism of the pristine h-BNS for potential applications in BN-based nanoscale devices.

Half-metallic properties, single-spin negative differential resistance, and large single-spin Seebeck effects induced by chemical doping in zigzag-edged graphene nanoribbons

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yang, Xi-Feng; Zhou, Wen-Qian; Hong, Xue-Kun

2015-01-14

Ab initio calculations combining density-functional theory and nonequilibrium Green’s function are performed to investigate the effects of either single B atom or single N atom dopant in zigzag-edged graphene nanoribbons (ZGNRs) with the ferromagnetic state on the spin-dependent transport properties and thermospin performances. A spin-up (spin-down) localized state near the Fermi level can be induced by these dopants, resulting in a half-metallic property with 100% negative (positive) spin polarization at the Fermi level due to the destructive quantum interference effects. In addition, the highly spin-polarized electric current in the low bias-voltage regime and single-spin negative differential resistance in the highmore » bias-voltage regime are also observed in these doped ZGNRs. Moreover, the large spin-up (spin-down) Seebeck coefficient and the very weak spin-down (spin-up) Seebeck effect of the B(N)-doped ZGNRs near the Fermi level are simultaneously achieved, indicating that the spin Seebeck effect is comparable to the corresponding charge Seebeck effect.« less

Magnetic trapping of buffer-gas-cooled chromium atoms and prospects for the extension to paramagnetic molecules

NASA Astrophysics Data System (ADS)

Bakker, Joost M.; Stoll, Michael; Weise, Dennis R.; Vogelsang, Oliver; Meijer, Gerard; Peters, Achim

2006-10-01

We report the successful buffer-gas cooling and magnetic trapping of chromium atoms with densities exceeding 1012 atoms per cm3 at a temperature of 350 mK for the trapped sample. The possibilities of extending the method to buffer-gas cool and magnetically trap molecules are discussed. To minimize the most important loss mechanism in magnetic trapping, molecules with a small spin spin interaction and a large rotational constant are preferred. Both the CrH (6Σ+ ground state) and MnH (7Σ+) radicals appear to be suitable systems for future experiments.

Interconfigurational energies in transition-metal atoms using gradient-corrected density-functional theory

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kutzler, F.W.; Painter, G.S.

1991-03-15

The rapid variation of charge and spin densities in atoms and molecules provides a severe test for local-density-functional theory and for the use of gradient corrections. In the study reported in this paper, we use the Langreth, Mehl, and Hu (LMH) functional and the generalized gradient approximation (GGA) of Perdew and Yue to calculate {ital s}-{ital d} transition energies, 4{ital s} ionization energies, and 3{ital d} ionization energies for the 3{ital d} transition-metal atoms. These calculations are compared with results from the local-density functional of Vosko, Wilk, and Nusair. By comparison with experimental energies, we find that the gradient functionalsmore » are only marginally more successful than the local-density approximation in calculating energy differences between states in transition-metal atoms. The GGA approximation is somewhat better than the LMH functional for most of the atoms studied, although there are several exceptions.« less

Triangular lattice atomic layer of Sn(1 × 1) at graphene/SiC(0001) interface

NASA Astrophysics Data System (ADS)

Hayashi, Shingo; Visikovskiy, Anton; Kajiwara, Takashi; Iimori, Takushi; Shirasawa, Tetsuroh; Nakastuji, Kan; Miyamachi, Toshio; Nakashima, Shuhei; Yaji, Koichiro; Mase, Kazuhiko; Komori, Fumio; Tanaka, Satoru

2018-01-01

Sn atomic layers attract considerable interest owing to their spin-related physical properties caused by their strong spin-orbit interactions. We performed Sn intercalation into the graphene/SiC(0001) interface and found a new type of Sn atomic layer. Sn atoms occupy on-top sites of Si-terminated SiC(0001) with in-plane Sn-Sn bondings, resulting in a triangular lattice. Angle-resolved photoemission spectroscopy revealed characteristic dispersions at \\bar{\\text{K}} and \\bar{\\text{M}} points, which agreed well with density functional theory calculations. The Sn triangular lattice atomic layer at the interface showed no oxidation upon exposure to air, which is useful for characterization and device fabrication ex situ.

Quantum phases of spinful Fermi gases in optical cavities

NASA Astrophysics Data System (ADS)

Colella, E.; Citro, R.; Barsanti, M.; Rossini, D.; Chiofalo, M.-L.

2018-04-01

We explore the quantum phases emerging from the interplay between spin and motional degrees of freedom of a one-dimensional quantum fluid of spinful fermionic atoms, effectively interacting via a photon-mediating mechanism with tunable sign and strength g , as it can be realized in present-day experiments with optical cavities. We find the emergence, in the very same system, of spin- and atomic-density wave ordering, accompanied by the occurrence of superfluidity for g >0 , while cavity photons are seen to drive strong correlations at all g values, with fermionic character for g >0 , and bosonic character for g <0 . Due to the long-range nature of interactions, to infer these results we combine mean-field and exact-diagonalization methods supported by bosonization analysis.

FAST TRACK COMMUNICATION: Spin waves in the (0, π) and (0, π, π) ordered SDW states of the t-t' Hubbard model: application to doped iron pnictides

NASA Astrophysics Data System (ADS)

Raghuvanshi, Nimisha; Singh, Avinash

2010-10-01

Spin waves in the (0, π) and (0, π, π) ordered spin-density-wave (SDW) states of the t-t' Hubbard model are investigated at finite doping. In the presence of small t', these composite ferro-antiferromagnetic (F-AF) states are found to be strongly stabilized at finite hole doping due to enhanced carrier-induced ferromagnetic spin couplings as in metallic ferromagnets. Anisotropic spin-wave velocities, a spin-wave energy scale of around 200 meV, reduced magnetic moment and rapid suppression of magnetic order with electron doping x (corresponding to F substitution of O atoms in LaO1 - xFxFeAs or Ni substitution of Fe atoms in BaFe2 - xNixAs2) obtained in this model are in agreement with observed magnetic properties of doped iron pnictides.

A state interaction spin-orbit coupling density matrix renormalization group method

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sayfutyarova, Elvira R.; Chan, Garnet Kin-Lic

We describe a state interaction spin-orbit (SISO) coupling method using density matrix renormalization group (DMRG) wavefunctions and the spin-orbit mean-field (SOMF) operator. We implement our DMRG-SISO scheme using a spin-adapted algorithm that computes transition density matrices between arbitrary matrix product states. To demonstrate the potential of the DMRG-SISO scheme we present accurate benchmark calculations for the zero-field splitting of the copper and gold atoms, comparing to earlier complete active space self-consistent-field and second-order complete active space perturbation theory results in the same basis. We also compute the effects of spin-orbit coupling on the spin-ladder of the iron-sulfur dimer complex [Fe{submore » 2}S{sub 2}(SCH{sub 3}){sub 4}]{sup 3−}, determining the splitting of the lowest quartet and sextet states. We find that the magnitude of the zero-field splitting for the higher quartet and sextet states approaches a significant fraction of the Heisenberg exchange parameter.« less

Spin-Lattice Coupling and Superconductivity in Fe Pnictides

DOE PAGES

Egami, T.; Fine, B. V.; Parshall, D.; ...

2010-01-01

We consider strong spin-lattice and spin-phonon coupling in iron pnictides and discuss its implications on superconductivity. Strong magneto-volume effect in iron compounds has long been known as the Invar effect. Fe pnictides also exhibit this effect, reflected in particular on the dependence of the magnetic moment on the atomic volume of Fe defined by the positions of the nearest neighbor atoms. Through the phenomenological Landau theory, developed on the basis of the calculations by the density functional theory (DFT) and the experimental results, we quantify the strength of the spin-lattice interaction as it relates to the Stoner criterion for themore » onset of magnetism. We suggest that the coupling between electrons and phonons through the spin channel may be sufficiently strong to be an important part of the superconductivity mechanism in Fe pnictides.« less

Dark solitons with Majorana fermions in spin-orbit-coupled Fermi gases.

PubMed

Xu, Yong; Mao, Li; Wu, Biao; Zhang, Chuanwei

2014-09-26

We show that a single dark soliton can exist in a spin-orbit-coupled Fermi gas with a high spin imbalance, where spin-orbit coupling favors uniform superfluids over nonuniform Fulde-Ferrell-Larkin-Ovchinnikov states, leading to dark soliton excitations in highly imbalanced gases. Above a critical spin imbalance, two topological Majorana fermions without interactions can coexist inside a dark soliton, paving a way for manipulating Majorana fermions through controlling solitons. At the topological transition point, the atom density contrast across the soliton suddenly vanishes, suggesting a signature for identifying topological solitons.

Bond Dissociation Energies of the Tungsten Fluorides and Their Singly-Charged Ions: A Density Functional Survey

NASA Technical Reports Server (NTRS)

Dyall, Kenneth G.; Arnold, James (Technical Monitor)

1999-01-01

The dissociation of WF6 and the related singly-charged cations and anions into the lower fluorides and fluorine atoms has been investigated theoretically using density functional theory (B3LYP) and relativistic effective core potentials, with estimates of spin-orbit effects included using a simple model. The inclusion of spin-orbit is essential for a correct description of the thermochemistry. The total atomization energy of the neutral and anionic WF6 is reproduced to within 25 kcal/mol, but comparison of individual bond dissociation energies with available experimental data shows discrepancies of up to 10 kcal/mol. The results are nevertheless useful to help resolve discrepancies in experimental data and provide estimates of missing data.

Emergence and Frustration of Magnetism with Variable-Range Interactions in a Quantum Simulator

DTIC Science & Technology

2013-05-03

quantum entanglement . Here, we engineer frustrated antiferromagnetic interactions between spins stored in a crystal of up to 16 trapped 171Yb+ atoms. We...individual trapped ion spins (10–14) and the observation of spin frus- tration and quantum entanglement in the smallest system of three spins (15). Here...monroe@umd.edu www.sciencemag.org SCIENCE VOL 340 3 MAY 2013 583 and the excitation gap (Fig. 1A) closes, leading to a finite entropy density in the

Communication: Density functional theory model for multi-reference systems based on the exact-exchange hole normalization

NASA Astrophysics Data System (ADS)

Laqua, Henryk; Kussmann, Jörg; Ochsenfeld, Christian

2018-03-01

The correct description of multi-reference electronic ground states within Kohn-Sham density functional theory (DFT) requires an ensemble-state representation, employing fractionally occupied orbitals. However, the use of fractional orbital occupation leads to non-normalized exact-exchange holes, resulting in large fractional-spin errors for conventional approximative density functionals. In this communication, we present a simple approach to directly include the exact-exchange-hole normalization into DFT. Compared to conventional functionals, our model strongly improves the description for multi-reference systems, while preserving the accuracy in the single-reference case. We analyze the performance of our proposed method at the example of spin-averaged atoms and spin-restricted bond dissociation energy surfaces.

Communication: Density functional theory model for multi-reference systems based on the exact-exchange hole normalization.

PubMed

Laqua, Henryk; Kussmann, Jörg; Ochsenfeld, Christian

2018-03-28

The correct description of multi-reference electronic ground states within Kohn-Sham density functional theory (DFT) requires an ensemble-state representation, employing fractionally occupied orbitals. However, the use of fractional orbital occupation leads to non-normalized exact-exchange holes, resulting in large fractional-spin errors for conventional approximative density functionals. In this communication, we present a simple approach to directly include the exact-exchange-hole normalization into DFT. Compared to conventional functionals, our model strongly improves the description for multi-reference systems, while preserving the accuracy in the single-reference case. We analyze the performance of our proposed method at the example of spin-averaged atoms and spin-restricted bond dissociation energy surfaces.

Topological Material-Based Spin Devices

NASA Astrophysics Data System (ADS)

Zhang, Minhao; Wang, Xuefeng

Three-dimensional topological insulators have insulating bulk and gapless helical surface states. One of the most fascinating properties of the metallic surface states is the spin-momentum helical locking. The giant current-driven torques on the magnetic layer have been discovered in TI/ferromagnet bilayers originating from the spin-momentum helical locking, enabling the efficient magnetization switching with a low current density. We demonstrated the current-direction dependent on-off state in TIs-based spin valve devices for memory and logic applications. Further, we demonstrated the Bi2Se3 system will go from a topologically nontrivial state to a topologically trivial state when Bi atoms are replaced by lighter In atoms. Here, topologically trivial metal (BixIny)2 Se3 with high mobility also facilitates the realization of its application in multifunctional spintronic devices.

Relativistic Spin-Orbit Heavy Atom on the Light Atom NMR Chemical Shifts: General Trends Across the Periodic Table Explained.

PubMed

Vícha, Jan; Komorovsky, Stanislav; Repisky, Michal; Marek, Radek; Straka, Michal

2018-06-12

The importance of relativistic effects on the NMR parameters in heavy-atom (HA) compounds, particularly the SO-HALA (Spin-Orbit Heavy Atom on the Light Atom) effect on NMR chemical shifts, has been known for about 40 years. Yet, a general correlation between the electronic structure and SO-HALA effect has been missing. By analyzing 1 H NMR chemical shifts of the sixth-period hydrides (Cs-At), we discovered general electronic-structure principles and mechanisms that dictate the size and sign of the SO-HALA NMR chemical shifts. In brief, partially occupied HA valence shells induce relativistic shielding at the light atom (LA) nuclei, while empty HA valence shells induce relativistic deshielding. In particular, the LA nucleus is relativistically shielded in 5d 2 -5d 8 and 6p 4 HA hydrides and deshielded in 4f 0 , 5d 0 , 6s 0 , and 6p 0 HA hydrides. This general and intuitive concept explains periodic trends in the 1 H NMR chemical shifts along the sixth-period hydrides (Cs-At) studied in this work. We present substantial evidence that the introduced principles have a general validity across the periodic table and can be extended to nonhydride LAs. The decades-old question of why compounds with occupied frontier π molecular orbitals (MOs) cause SO-HALA shielding at the LA nuclei, while the frontier σ MOs cause deshielding is answered. We further derive connection between the SO-HALA NMR chemical shifts and Spin-Orbit-induced Electron Deformation Density (SO-EDD), a property that can be obtained easily from differential electron densities and can be represented graphically. SO-EDD provides an intuitive understanding of the SO-HALA effect in terms of the depletion/concentration of the electron density at LA nuclei caused by spin-orbit coupling due to HA in the presence of a magnetic field. Using an analogy between the SO-EDD concept and arguments from classic NMR theory, the complex question of the SO-HALA NMR chemical shifts becomes easily understandable for a wide chemical audience.

Improved correlation corrections to the local-spin-density approximation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Painter, G.S.

1981-10-15

The accurate correlation energies for the para- and ferromagnetic states of the electron liquid calculated by Ceperley and Alder were recently used by Vosko, Wilk, and Nusair to produce a new correlation-energy density of increased accuracy and proper limiting behavior in the metallic density regime (r/sub s/< or =6). In the present work, the correlation potential in the local-spin-density approximation (LSDA) is derived from the correlation-energy-density representation of Vosko et al. Characteristics of the new exchange-correlation model are compared with those of the LSDA model of Gunnarsson and Lundqvist. Specific comparison is made between these models and exact results inmore » the treatment of atomic and molecular hydrogen. Since the new treatment of correlation primarily affects the region of small r/sub s/, which is exchange dominated, correlation corrections are small compared with errors in the exchange energy. Thus, in light atoms the improved correlation model leads to a reduced cancellation of error between exchange and correlation energies, emphasizing the necessity for improved exchange treatment. For more homogeneous systems, the model should offer real improvement. The present results obtained with precise treatment of correlation within the prescription of Vosko et al. serve to define the present limitations of the LSDA and indicate the importance of nonlocal corrections, particularly for atoms.« less

Core filling and snaking instability of dark solitons in spin-imbalanced superfluid Fermi gases

NASA Astrophysics Data System (ADS)

Reichl, Matthew D.; Mueller, Erich J.

2017-05-01

We use the time-dependent Bogoliubov-de Gennes equations to study dark solitons in three-dimensional spin-imbalanced superfluid Fermi gases. We explore how the shape and dynamics of dark solitons are altered by the presence of excess unpaired spins which fill their low-density core. The unpaired particles broaden the solitons and suppress the transverse snake instability. We discuss ways of observing these phenomena in cold-atom experiments.

Are trinuclear superhalogens promising candidates for building blocks of novel magnetic materials? A theoretical prospect from combined broken-symmetry density functional theory and ab initio study.

PubMed

Yu, Yang; Li, Chen; Yin, Bing; Li, Jian-Li; Huang, Yuan-He; Wen, Zhen-Yi; Jiang, Zhen-Yi

2013-08-07

The structures, relative stabilities, vertical electron detachment energies, and magnetic properties of a series of trinuclear clusters are explored via combined broken-symmetry density functional theory and ab initio study. Several exchange-correlation functionals are utilized to investigate the effects of different halogen elements and central atoms on the properties of the clusters. These clusters are shown to possess stronger superhalogen properties than previously reported dinuclear superhalogens. The calculated exchange coupling constants indicate the antiferromagnetic coupling between the transition metal ions. Spin density analysis demonstrates the importance of spin delocalization in determining the strengths of various couplings. Spin frustration is shown to occur in some of the trinuclear superhalogens. The coexistence of strong superhalogen properties and spin frustration implies the possibility of trinuclear superhalogens working as the building block of new materials of novel magnetic properties.

Computation of indirect nuclear spin-spin couplings with reduced complexity in pure and hybrid density functional approximations.

PubMed

Luenser, Arne; Kussmann, Jörg; Ochsenfeld, Christian

2016-09-28

We present a (sub)linear-scaling algorithm to determine indirect nuclear spin-spin coupling constants at the Hartree-Fock and Kohn-Sham density functional levels of theory. Employing efficient integral algorithms and sparse algebra routines, an overall (sub)linear scaling behavior can be obtained for systems with a non-vanishing HOMO-LUMO gap. Calculations on systems with over 1000 atoms and 20 000 basis functions illustrate the performance and accuracy of our reference implementation. Specifically, we demonstrate that linear algebra dominates the runtime of conventional algorithms for 10 000 basis functions and above. Attainable speedups of our method exceed 6 × in total runtime and 10 × in the linear algebra steps for the tested systems. Furthermore, a convergence study of spin-spin couplings of an aminopyrazole peptide upon inclusion of the water environment is presented: using the new method it is shown that large solvent spheres are necessary to converge spin-spin coupling values.

Density-Pressure Profiles of Fe-Bearing MgSiO3 Liquid: Effects of Valence and Spin States, and Implications for the Chemical Evolution of the Lower Mantle

NASA Astrophysics Data System (ADS)

Karki, Bijaya B.; Ghosh, Dipta B.; Maharjan, Charitra; Karato, Shun-ichiro; Park, Jeffrey

2018-05-01

Density is a key property controlling the chemical state of Earth's interior. Our knowledge about the density of relevant melt compositions is currently poor at deep-mantle conditions. Here we report results from first-principles molecular-dynamics simulations of Fe-bearing MgSiO3 liquids considering different valence and spin states of iron over the whole mantle pressure conditions. Our simulations predict the high-spin to low-spin transition in both ferrous and ferric iron in the silicate liquid to occur gradually at pressures around 100 GPa. The calculated iron-induced changes in the melt density (about 8% increase for 25% iron content) are primarily due to the difference in atomic mass between Mg and Fe, with smaller contributions (<2%) from the valence and spin states. A comparison of the predicted density of mixtures of (Mg,Fe)(Si,Fe)O3 and (Mg,Fe)O liquids with the mantle density indicates that the density contrast between the melt and residual-solid depends strongly on pressure (depth): in the shallow lower mantle (depths < 1,000 km), the melt is lighter than the solids, whereas in the deep lower mantle (e.g., the D″ layer), the melt density exceeds the mantle density when iron content is relatively high and/or melt is enriched with Fe-rich ferropericlase.

Chip-Scale Atomic Magnetometers

NASA Astrophysics Data System (ADS)

Knappe, Svenja

2010-03-01

Atomic magnetometers have reached sensitivities rivaling those of superconducting quantum interference devices (SQUIDs) in some frequency ranges [1]. A major advancement in atomic magnetometry was made possible by implementing interrogation schemes that suppress spin-exchange collisions between the alkali atoms [2]. Good signal-to-noise can be achieved by operation at very high alkali densities. At the same time, it introduces the challenge to create uniform spin-polarization and monitor the atomic precession about the magnetic field in atomic vapors with large optical densities. Off-resonant detection of the polarization rotation rather than the absorption is essential to operate in this regime. By use of microfabrication methods, we are miniaturizing such atomic magnetometers. They consist of miniature vapor cells with volumes of a few cubic millimeters integrated with micro-optical components. We present the advancement in sensitivities of such devices over nearly four orders of magnitude [3]. This allows for small low-power room-temperature devices with sensitivities that get close to those of SQUIDs in the frequency range around 100 Hz. We outline the current performance of chip-scale atomic magnetometers and the major challenges. Apart from efficient pumping and probing at high optical densities, these include magnetic noise caused by several sensor components and environmental factors, noise on the light fields, as well as magnetic fields from current-carrying parts, such as heaters, lasers, and photodetectors.[4pt] [1] Allred et al., Phys. Rev. Lett. 89, 130801 (2002) [0pt] [2] Happer and Tam, Phys. Rev. A 16, 1877 (1977) [0pt] [3] Griffith et al., Appl. Phys. Lett 94, 023502 (2009)

Strong-coupling phases of the spin-orbit-coupled spin-1 Bose-Hubbard chain: Odd-integer Mott lobes and helical magnetic phases

NASA Astrophysics Data System (ADS)

Pixley, J. H.; Cole, William S.; Spielman, I. B.; Rizzi, Matteo; Das Sarma, S.

2017-10-01

We study the odd-integer filled Mott phases of a spin-1 Bose-Hubbard chain and determine their fate in the presence of a Raman induced spin-orbit coupling which has been achieved in ultracold atomic gases; this system is described by a quantum spin-1 chain with a spiral magnetic field. The spiral magnetic field initially induces helical order with either ferromagnetic or dimer order parameters, giving rise to a spiral paramagnet at large field. The spiral ferromagnet-to-paramagnet phase transition is in a universality class with critical exponents associated with the divergence of the correlation length ν ≈2 /3 and the order-parameter susceptibility γ ≈1 /2 . We solve the effective spin model exactly using the density-matrix renormalization group, and compare with both a large-S classical solution and a phenomenological Landau theory. We discuss how these exotic bosonic magnetic phases can be produced and probed in ultracold atomic experiments in optical lattices.

Halogen atom effect on the photophysical properties of substituted aza-BODIPY derivatives.

PubMed

De Simone, B C; Mazzone, G; Pirillo, J; Russo, N; Sicilia, E

2017-01-18

The influence of halogen atom substitution (Br and I), in different amounts and positions in an aza-BODIPY skeleton, on the photophysical properties of some aza-BODIPY derivatives has been investigated by using density functional theory and its time-dependent extension. The heavy atom effect on excitation energies, singlet-triplet energy gaps and spin-orbit matrix elements has been considered. The maximum absorption within the therapeutic window has been confirmed for all the aza-BODIPY derivatives. The feasible intersystem spin crossing pathways for the population of the lowest triplet state, that will depend on the values of the spin-orbit matrix elements, the energy gap as well as the orbital composition of the involved states have been found to most likely involve the S 1 and T 1 or T 2 states. The outcomes of computations support the potential therapeutic use of these compounds as photosensitizers in photodynamic therapy.

Photoelectron spectroscopic study of the anionic transition metalorganic complexes [Fe(1,2)(COT)](-) and [Co(COT)](-).

PubMed

Li, Xiang; Eustis, Soren N; Bowen, Kit H; Kandalam, Anil

2008-09-28

The gas-phase, iron and cobalt cyclooctatetraene cluster anions, [Fe(1,2)(COT)](-) and [Co(COT)](-), were generated using a laser vaporization source and studied using mass spectrometry and anion photoelectron spectroscopy. Density functional theory was employed to compute the structures and spin multiplicities of these cluster anions as well as those of their corresponding neutrals. Both experimental and theoretically predicted electron affinities and photodetachment transition energies are in good agreement, authenticating the structures and spin multiplicities predicted by theory. The implied spin magnetic moments of these systems suggest that [Fe(COT)], [Fe(2)(COT)], and [Co(COT)] retain the magnetic moments of the Fe atom, the Fe(2) dimer, and the Co atom, respectively. Thus, the interaction of these transition metal, atomic and dimeric moieties with a COT molecule does not quench their magnetic moments, leading to the possibility that these combinations may be useful in forming novel magnetic materials.

Transferable Pseudo-Classical Electrons for Aufbau of Atomic Ions

PubMed Central

Ekesan, Solen; Kale, Seyit; Herzfeld, Judith

2014-01-01

Generalizing the LEWIS reactive force field from electron pairs to single electrons, we present LEWIS• in which explicit valence electrons interact with each other and with nuclear cores via pairwise interactions. The valence electrons are independently mobile particles, following classical equations of motion according to potentials modified from Coulombic as required to capture quantum characteristics. As proof of principle, the aufbau of atomic ions is described for diverse main group elements from the first three rows of the periodic table, using a single potential for interactions between electrons of like spin and another for electrons of unlike spin. The electrons of each spin are found to distribute themselves in a fashion akin to the major lobes of the hybrid atomic orbitals, suggesting a pointillist description of the electron density. The broader validity of the LEWIS• force field is illustrated by predicting the vibrational frequencies of diatomic and triatomic hydrogen species. PMID:24752384

Transferable pseudoclassical electrons for aufbau of atomic ions.

PubMed

Ekesan, Solen; Kale, Seyit; Herzfeld, Judith

2014-06-05

Generalizing the LEWIS reactive force field from electron pairs to single electrons, we present LEWIS• in which explicit valence electrons interact with each other and with nuclear cores via pairwise interactions. The valence electrons are independently mobile particles, following classical equations of motion according to potentials modified from Coulombic as required to capture quantum characteristics. As proof of principle, the aufbau of atomic ions is described for diverse main group elements from the first three rows of the periodic table, using a single potential for interactions between electrons of like spin and another for electrons of unlike spin. The electrons of each spin are found to distribute themselves in a fashion akin to the major lobes of the hybrid atomic orbitals, suggesting a pointillist description of the electron density. The broader validity of the LEWIS• force field is illustrated by predicting the vibrational frequencies of diatomic and triatomic hydrogen species. Copyright © 2014 Wiley Periodicals, Inc.

Interactions of atomic hydrogen with amorphous SiO2

NASA Astrophysics Data System (ADS)

Yue, Yunliang; Wang, Jianwei; Zhang, Yuqi; Song, Yu; Zuo, Xu

2018-03-01

Dozens of models are investigated by the first-principles calculations to simulate the interactions of an atomic hydrogen with a defect-free random network of amorphous SiO2 (a-SiO2) and oxygen vacancies. A wide variety of stable configurations are discovered due to the disorder of a-SiO2, and their structures, charges, magnetic moments, spin densities, and density of states are calculated. The atomic hydrogen interacts with the defect-free a-SiO2 in positively or negatively charged state, and produces the structures absent in crystalline SiO2. It passivates the neutral oxygen vacancies and generates two neutral hydrogenated E‧ centers with different Si dangling bond projections. Electron spin resonance parameters, including Fermi contacts, and g-tensors, are calculated for these centers. The atomic hydrogen interacts with the positive oxygen vacancies in dimer configuration, and generate four different positive hydrogenated defects, two of which are puckered like the Eγ‧ centers. This research helps to understand the interactions between an atomic hydrogen, and defect-free a-SiO2 and oxygen vacancies, which may generate the hydrogen-complexed defects that play a key role in the degeneration of silicon/silica-based microelectronic devices.

DFT calculations of strain and interface effects on electronic structures and magnetic properties of L10-FePt/Ag heterojunction of GMR applications

NASA Astrophysics Data System (ADS)

Pramchu, Sittichain; Jaroenjittichai, Atchara Punya; Laosiritaworn, Yongyut

2018-03-01

In this work, density functional theory (DFT) was employed to investigate the effect of strain and interface on electronic structures and magnetic properties of L10-FePt/Ag heterojunction. Two possible interface structures of L10-FePt(001)/Ag(001), that is, interface between Fe and Ag layers (Fe/Ag) and between Pt and Ag layers (Pt/Ag), were inspected. It was found that Pt/Ag interface is more stable than Fe/Ag interface due to its lower formation energy. Further, under the lattice mismatch induced tensile strain, the enhancement of magnetism for both Fe/Ag and Pt/Ag interface structures has been found to have progressed, though the magnetic moments of "interfacial" Fe and Pt atoms have been found to have decreased. To explain this further, the local density of states (LDOS) analysis suggests that interaction between Fe (Pt) and Ag near Fe/Ag (Pt/Ag) interface leads to spin symmetry breaking of the Ag atom and hence induces magnetism magnitude. In contrast, the magnetic moments of interfacial Fe and Pt atoms reduce because of the increase in the electronic states near the Fermi level of the minority-spin electrons. In addition, the significant enhancements of the LDOS near the Fermi levels of the minority-spin electrons signify the boosting of the transport properties of the minority-spin electrons and hence the spin-dependent electron transport at this ferromagnet/metal interface. From this work, it is expected that this clarification of the interfacial magnetism may inspire new innovation on how to improve spin-dependent electron transport for enhancing the giant magnetoresistance (GMR) ratio of potential GMR-based spintronic devices.

Direct Identification of Dilute Surface Spins on Al2 O3 : Origin of Flux Noise in Quantum Circuits

NASA Astrophysics Data System (ADS)

de Graaf, S. E.; Adamyan, A. A.; Lindström, T.; Erts, D.; Kubatkin, S. E.; Tzalenchuk, A. Ya.; Danilov, A. V.

2017-02-01

An on-chip electron spin resonance technique is applied to reveal the nature and origin of surface spins on Al2 O3 . We measure a spin density of 2.2 ×1 017 spins/m2 , attributed to physisorbed atomic hydrogen and S =1 /2 electron spin states on the surface. This is direct evidence for the nature of spins responsible for flux noise in quantum circuits, which has been an issue of interest for several decades. Our findings open up a new approach to the identification and controlled reduction of paramagnetic sources of noise and decoherence in superconducting quantum devices.

Polaron Thermodynamics of Spin-Imbalanced Quasi-Two-Dimensional Fermi Gases

NASA Astrophysics Data System (ADS)

Ong, Willie; Cheng, Chingyun; Arakelyan, Ilya; Thomas, John

2015-05-01

We present the first spatial profile measurements for spin-imbalanced mixtures of atomic 6Li fermions in a quasi-2D geometry with tunable strong interactions. The observed minority and majority profiles are not correctly predicted by BCS theory for a true 2D system, but are reasonably well fit by a 2D-polaron model of the free energy. Density difference profiles reveal a flat center with two peaks at the edges, consistent with a fully paired core of the corresponding 2D density profiles. These features are more prominent for higher interaction strengths. Not predicted by the polaron model is an observed transition from a spin-imbalanced normal fluid phase to a spin-balanced central core above a critical imbalance. Supported by ARO, DOE, AFOSR, NSF.

Modulation of spatial spin polarization at organic spinterface by side groups

NASA Astrophysics Data System (ADS)

Qiu, Shuai; Zhang, Zhao; Miao, Yuan-yuan; Zhang, Guang-ping; Ren, Jun-feng; Wang, Chuan-kui; Hu, Gui-chao

2018-01-01

Spin polarization at benzene/Ni organic/ferromagnetic interface is investigated by applying different substituting side groups. Based on first-principle calculations, it is demonstrated that the spin polarization of the states may be tuned in magnitude and sign by the side groups, which depends on the type of side groups as well as their position in the aromatic ring. Especially, a spatial spin polarization modulation is realized at the surface with the utilization of electron donating group sbnd NH2 or electron accepting group sbnd NO2. The analysis of projected density of states onto the pz orbital of carbon atoms indicates that the side group reduces the structural symmetry of the molecule and changes the pz orbital of carbon atom at different position, which further modifies the pz-d orbital hybridization as well as the spin transfer between the molecule and the ferromagnet. This work indicates a feasible way to modulate the spatial spin polarization at organic spinterface by side groups, which deserves to be measured by spin-polarized scanning tunneling microscopy.

Anisotropy of magnetic interactions and spin filter behavior in hexagonal (Ga,Mn)As nanoribbons

NASA Astrophysics Data System (ADS)

Nie, Ya; Lan, Mu; Zhang, Xi; Xiang, Gang

2017-09-01

The electronic and magnetic properties of Mn doped hexagonal GaAs nanoribbons ((Ga,Mn)As NRs) have been investigated using spin-polarized density functional theory (DFT), and the spin-resolved transport behaviors of (Ga,Mn)As NRs have also been studied with non-equilibrium Green function theory. The calculations show that every Mn dopant brings 4 Bohr magneton (μB) magnetic moment and the ground states of (Ga,Mn)As NRs are ferromagnetic (FM). The investigation of magnetic anisotropies shows that magnetic interactions are dependent on both the distribution directions of Mn atoms and the edge effect of the NRs. The studies of electronic structures and transport properties show that incorporation of Mn atom turns GaAs NR from semiconducting to half-metallic, which significantly enhances the spin-up conductivity and strongly weakens the spin-down conductivity, resulting in non-monatomic variations of spin-dependent conductivities. The nearly 100% spin polarization shown in (Ga,Mn)As NR may be used for low dimensional spin filters, even with as large a bias as 0.9 V. Also, (Ga,Mn)As NR can be used to generate a relatively stable spin-polarized current in a wide bias interval.

Computational investigation of spin-polarization in cobalt/graphite superlattices

NASA Astrophysics Data System (ADS)

Goto, Kim F.; Hill, Nicola A.; Sanvito, Stefano

2003-03-01

We present results of a computational investigation of the magnetic properties of cobalt/ graphite superlattices. This work was motivated by experimental data showing spin injection into carbon nanotubes via cobalt contacts [1] as well as the discovery of a magnetic meteorite made from graphite and magnetic particles, in which part of the magnetization is on the carbon atoms [2]. Using density functional theory within the local spin-density approximation (the SIESTA implementation), we show that cobalt induces both n-doping and a magnetic moment in the graphite layers adjacent to the cobalt-carbon interface. We also show that the magnetic properties are strongly affected by the orientation of the graphite. Finally, implications for spin injection and spin-polarized transport are discussed. [1] K. Tsukagoshi, B.W. Alphenaar, and H. Ago, Nature (London) 401, 572 (1999) [2] J.M.D. Coey, M. Venkatesan, C.B. Fitzgerald, A.P. Douvalis and I.S. Sanders, Nature (London) 420, 156 (2002)

Spin-orbit torque-induced switching in ferrimagnetic alloys: Experiments and modeling

NASA Astrophysics Data System (ADS)

Je, Soong-Geun; Rojas-Sánchez, Juan-Carlos; Pham, Thai Ha; Vallobra, Pierre; Malinowski, Gregory; Lacour, Daniel; Fache, Thibaud; Cyrille, Marie-Claire; Kim, Dae-Yun; Choe, Sug-Bong; Belmeguenai, Mohamed; Hehn, Michel; Mangin, Stéphane; Gaudin, Gilles; Boulle, Olivier

2018-02-01

We investigate spin-orbit torque (SOT)-induced switching in rare-earth-transition metal ferrimagnetic alloys using W/CoTb bilayers. The switching current is found to vary continuously with the alloy concentration, and no reduction in the switching current is observed at the magnetic compensation point despite a very large SOT efficiency. A model based on coupled Landau-Lifschitz-Gilbert (LLG) equations shows that the switching current density scales with the effective perpendicular anisotropy which does not exhibit strong reduction at the magnetic compensation, explaining the behavior of the switching current density. This model also suggests that conventional SOT effective field measurements do not allow one to conclude whether the spins are transferred to one sublattice or just simply to the net magnetization. The effective spin Hall angle measurement shows an enhancement of the spin Hall angle with the Tb concentration which suggests an additional SOT contribution from the rare earth Tb atoms.

Communication: Near-locality of exchange and correlation density functionals for 1- and 2-electron systems

NASA Astrophysics Data System (ADS)

Sun, Jianwei; Perdew, John P.; Yang, Zenghui; Peng, Haowei

2016-05-01

The uniform electron gas and the hydrogen atom play fundamental roles in condensed matter physics and quantum chemistry. The former has an infinite number of electrons uniformly distributed over the neutralizing positively charged background, and the latter only one electron bound to the proton. The uniform electron gas was used to derive the local spin density approximation to the exchange-correlation functional that undergirds the development of the Kohn-Sham density functional theory. We show here that the ground-state exchange-correlation energies of the hydrogen atom and many other 1- and 2-electron systems are modeled surprisingly well by a different local spin density approximation (LSDA0). LSDA0 is constructed to satisfy exact constraints but agrees surprisingly well with the exact results for a uniform two-electron density in a finite, curved three-dimensional space. We also apply LSDA0 to excited or noded 1-electron densities, where it works less well. Furthermore, we show that the localization of the exact exchange hole for a 1- or 2-electron ground state can be measured by the ratio of the exact exchange energy to its optimal lower bound.

Magnetic Compton scattering study of Laves phase ZrFe2 and Sc doped ZrFe2: Experiment and Green function based relativistic calculations

NASA Astrophysics Data System (ADS)

Bhatt, Samir; Mund, H. S.; Kumar, Kishor; Bapna, Komal; Dashora, Alpa; Itou, M.; Sakurai, Y.; Ahuja, B. L.

2018-05-01

Spin momentum densities of ferromagnetic ZrFe2 and Zr0.8Sc0.2Fe2 have been measured using magnetic Compton scattering with 182.65 keV circularly polarized synchrotron radiations. Site specific spin moments, which are responsible for the formation of total spin moment, have been deduced from Compton line shapes. At room temperature, the computed spin moment of ZrFe2 is found to be slightly higher than that of Sc doped ZrFe2 which is in consensus with the magnetization data. To compare the experimental data, we have also computed magnetic Compton profiles (MCPs), total and partial spin projected density of states (DOS) and the site specific spin moments using spin-polarized relativistic Korringa-Kohn-Rostoker method. It is observed that the spin moment at Fe site is aligned antiparallel to that of Zr site in both ZrFe2 and Zr0.8Sc0.2Fe2. The MCP results when compared with vibrating sample magnetometer based magnetization data, show a very small contribution of orbital moment in the formation of total magnetic moments in both the compounds. The DOS of ferromagnetic ground state of ZrFe2 and Zr0.8Sc0.2Fe2 are interpreted on the basis of a covalent magnetic model beyond the Stoner rigid band model. It appears that on alloying between a magnetic and a non-magnetic partner (with low valence), a polarization develops on the non-magnetic atom which is anti-parallel to that of the magnetic atom.

Efficient calculation of nuclear spin-rotation constants from auxiliary density functional theory.

PubMed

Zuniga-Gutierrez, Bernardo; Camacho-Gonzalez, Monica; Bendana-Castillo, Alfonso; Simon-Bastida, Patricia; Calaminici, Patrizia; Köster, Andreas M

2015-09-14

The computation of the spin-rotation tensor within the framework of auxiliary density functional theory (ADFT) in combination with the gauge including atomic orbital (GIAO) scheme, to treat the gauge origin problem, is presented. For the spin-rotation tensor, the calculation of the magnetic shielding tensor represents the most demanding computational task. Employing the ADFT-GIAO methodology, the central processing unit time for the magnetic shielding tensor calculation can be dramatically reduced. In this work, the quality of spin-rotation constants obtained with the ADFT-GIAO methodology is compared with available experimental data as well as with other theoretical results at the Hartree-Fock and coupled-cluster level of theory. It is found that the agreement between the ADFT-GIAO results and the experiment is good and very similar to the ones obtained by the coupled-cluster single-doubles-perturbative triples-GIAO methodology. With the improved computational performance achieved, the computation of the spin-rotation tensors of large systems or along Born-Oppenheimer molecular dynamics trajectories becomes feasible in reasonable times. Three models of carbon fullerenes containing hundreds of atoms and thousands of basis functions are used for benchmarking the performance. Furthermore, a theoretical study of temperature effects on the structure and spin-rotation tensor of the H(12)C-(12)CH-DF complex is presented. Here, the temperature dependency of the spin-rotation tensor of the fluorine nucleus can be used to identify experimentally the so far unknown bent isomer of this complex. To the best of our knowledge this is the first time that temperature effects on the spin-rotation tensor are investigated.

Relativistic effects on the NMR parameters of Si, Ge, Sn, and Pb alkynyl compounds: Scalar versus spin-orbit effects

NASA Astrophysics Data System (ADS)

Demissie, Taye B.

2017-11-01

The NMR chemical shifts and indirect spin-spin coupling constants of 12 molecules containing 29Si, 73Ge, 119Sn, and 207Pb [X(CCMe)4, Me2X(CCMe)2, and Me3XCCH] are presented. The results are obtained from non-relativistic as well as two- and four-component relativistic density functional theory (DFT) calculations. The scalar and spin-orbit relativistic contributions as well as the total relativistic corrections are determined. The main relativistic effect in these molecules is not due to spin-orbit coupling but rather to the scalar relativistic contraction of the s-shells. The correlation between the calculated and experimental indirect spin-spin coupling constants showed that the four-component relativistic density functional theory (DFT) approach using the Perdew's hybrid scheme exchange-correlation functional (PBE0; using the Perdew-Burke-Ernzerhof exchange and correlation functionals) gives results in good agreement with experimental values. The indirect spin-spin coupling constants calculated using the spin-orbit zeroth order regular approximation together with the hybrid PBE0 functional and the specially designed J-coupling (JCPL) basis sets are in good agreement with the results obtained from the four-component relativistic calculations. For the coupling constants involving the heavy atoms, the relativistic corrections are of the same order of magnitude compared to the non-relativistically calculated results. Based on the comparisons of the calculated results with available experimental values, the best results for all the chemical shifts and non-existing indirect spin-spin coupling constants for all the molecules are reported, hoping that these accurate results will be used to benchmark future DFT calculations. The present study also demonstrates that the four-component relativistic DFT method has reached a level of maturity that makes it a convenient and accurate tool to calculate indirect spin-spin coupling constants of "large" molecular systems involving heavy atoms.

Quantum model of a solid-state spin qubit: Ni cluster on a silicon surface by the generalized spin Hamiltonian and X-ray absorption spectroscopy investigations

NASA Astrophysics Data System (ADS)

Farberovich, Oleg V.; Mazalova, Victoria L.; Soldatov, Alexander V.

2015-11-01

We present here the quantum model of a Ni solid-state electron spin qubit on a silicon surface with the use of a density-functional scheme for the calculation of the exchange integrals in the non-collinear spin configurations in the generalized spin Hamiltonian (GSH) with the anisotropic exchange coupling parameters linking the nickel ions with a silicon substrate. In this model the interaction of a spin qubit with substrate is considered in GSH at the calculation of exchange integrals Jij of the nanosystem Ni7-Si in the one-electron approach taking into account chemical bonds of all Si-atoms of a substrate (environment) with atoms of the Ni7-cluster. The energy pattern was found from the effective GSH Hamiltonian acting in the restricted spin space of the Ni ions by the application of the irreducible tensor operators (ITO) technique. In this paper we offer the model of the quantum solid-state N-spin qubit based on the studying of the spin structure and the spin-dynamics simulations of the 3d-metal Ni clusters on the silicon surface. The solution of the problem of the entanglement between spin states in the N-spin systems is becoming more interesting when considering clusters or molecules with a spectral gap in their density of states. For quantifying the distribution of the entanglement between the individual spin eigenvalues (modes) in the spin structure of the N-spin system we use the density of entanglement (DOE). In this study we have developed and used the advanced high-precision numerical techniques to accurately assess the details of the decoherence process governing the dynamics of the N-spin qubits interacting with a silicon surface. We have studied the Rabi oscillations to evaluate the N-spin qubits system as a function of the time and the magnetic field. We have observed the stabilized Rabi oscillations and have stabilized the quantum dynamical qubit state and Rabi driving after a fixed time (0.327 μs). The comparison of the energy pattern with the anisotropic exchange models conventionally used for the analysis of this system and, with the results of the experimental XANES spectra, shows that our complex investigations provide a good description of the pattern of the spin levels and the spin structures of the nanomagnetic Ni7 qubit. The results are discussed in the view of the general problem of the solid-state spin qubits and the spin structure of the Ni cluster.

Spin polarized first principles study of Mn doped gallium nitride monolayer nanosheet

NASA Astrophysics Data System (ADS)

Sharma, Venus; Kaur, Sumandeep; Srivastava, Sunita; Kumar, Tankeshwar

2017-05-01

The structural, electronic and magnetic properties of gallium nitride nanosheet (GaNs) doped with Mn atoms have been studied using spin polarized density functional theory. The binding energy per atom, Energy Band gap, Fermi energy, magnetic moment, electric dipole moment have been found. The doped nanosheet is found to be more stable than pure GaN monolayer nanosheet. Adsorption of Mn atom has been done at four different sites on GaNs which affects the fermi level position. It is found that depending on the doping site, Mn can behave both like p-type semiconductor and also as n-type semiconductor. Also, it is ascertained that Mn doped GaNs (GaNs-Mn) exhibits ferromagnetic behavior.

Spin transport in oxygen adsorbed graphene nanoribbon

NASA Astrophysics Data System (ADS)

Kumar, Vipin

2018-04-01

The spin transport properties of pristine graphene nanoribbons (GNRs) have been most widely studied using theoretical and experimental tools. The possibilities of oxidation of fabricated graphene based nano electronic devices may change the device characteristics, which motivates to further explore the properties of graphene oxide nanoribbons (GONRs). Therefore, we present a systematic computational study on the spin polarized transport in surface oxidized GNR in antiferromagnetic (AFM) spin configuration using density functional theory combined with non-equilibrium Green's function (NEGF) method. It is found that the conductance in oxidized GNRs is significantly suppressed in the valance band and the conduction band. A further reduction in the conductance profile is seen in presence of two oxygen atoms on the ribbon plane. This change in the conductance may be attributed to change in the surface topology of the ribbon basal plane due to presence of the oxygen adatoms, where the charge transfer take place between the ribbon basal plane and the oxygen atoms.

Transition metal doped (X = V, Cr) CdS monolayer: A DFT study

NASA Astrophysics Data System (ADS)

Deb, Jyotirmoy; Paul, Debolina; Sarkar, Utpal

2018-05-01

In this work based on density functional theory approach with generalized gradient approximation we have investigated the effect doping and co-doping of transition metal atoms in CdS monolayer sheet. On the basis cohesive energy, we have determined the stability of all the transition metal doped systems. CdS monolayer is of nonmagnetic character but the insertion of transition metal atoms introduces the spontaneous spin polarization which results in a significant value of magnetic moment. The band structure analysis reveals that three different types of conducting nature such as spin-select-half-semiconductor, half metallic and metallic nature with total spin polarization has also been observed. The versatile conducting nature of the transition metal doped CdS monolayer predicts the possibility of using these systems in spintronics mainly as a spin filter and also to form metal-semiconductor interface etc. at nanoscale level.

Tailoring decoherence in nanomagnets by geometrical design

NASA Astrophysics Data System (ADS)

Delgado, Fernando; FernáNdez-Rossier, JoaquíN.

Magnetic atoms on surfaces suffer relaxation and decoherence, which limit their possible applications in both classical storage and quantum computation. Kondo exchange interaction is usually the dominant source of relaxation. Hence, for a single magnetic impurity, the product of density of states at the Fermi level and the Kondo coupling controls relaxation and decoherence together with the renormalization of the magnetic anisotropy. Here we show that in the case of small arrays of magnetic adatoms, which can be build by STM manipulation, relaxation and decoherence are controlled in addition by the product of Fermi wavenumber and inter-spin distance, giving place to interesting interference phenomena similar to those appearing in optics. This is nothing else that the dissipative counterpart of the RKKY oscillation. In addition, we explore different configurations to reduce the spin decoherence of antiferromagnetic spin arrays opening a route to engineer spin relaxation and decoherence in atomically designed spin structures. Financial support by Spanish Government through Grants FIS2013-473228 and MAT2015-66888-C3-2-R.

Development of spontaneous magnetism and half-metallicity in monolayer MoS2

NASA Astrophysics Data System (ADS)

Rahman, Altaf Ur; Rahman, Gul; García-Suárez, Víctor M.

2017-12-01

Half-metallic behavior and ferromagnetism are predicted in strained MoS2 with different light elements adsorbed using density functional theory. We find that strain increases the density of states at the Fermi energy for Y doping (Y = H, Li, and F) at the S sites and strain-driven magnetism develops in agreement with the Stoner mean field model. Strain-driven magnetism requires less strain (∼3%) for H doping as compared with F and Li doping. No saturation of the spin-magnetic moment is observed in Li-doped MoS2 due to less charge transfer from the Mo d electrons and the added atoms do not significantly increase the Spin-orbit coupling. Half-metallic ferromagnetism is predicted in H and F-doped MoS2. Fixed magnetic moments calculations are also performed, and the DFT computed data is fitted with the Landau mean field theory to investigate the emergence of spontaneous magnetism in Y-doped MoS2. We predict spontaneous magnetism in systems with large (small) mag netic moments for H/F (Li) atoms. The large (small) magnetic moments are atttributed to the electronegativity difference between S and Y atoms. These results suggest that H and F adsorbed monolayer MoS2 is a good candidate for spin-based electronic devices.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sun, Jianwei; Yang, Zenghui; Peng, Haowei

The uniform electron gas and the hydrogen atom play fundamental roles in condensed matter physics and quantum chemistry. The former has an infinite number of electrons uniformly distributed over the neutralizing positively charged background, and the latter only one electron bound to the proton. The uniform electron gas was used to derive the local spin density approximation to the exchange-correlation functional that undergirds the development of the Kohn-Sham density functional theory. We show here that the ground-state exchange-correlation energies of the hydrogen atom and many other 1- and 2-electron systems are modeled surprisingly well by a different local spin densitymore » approximation (LSDA0). LSDA0 is constructed to satisfy exact constraints but agrees surprisingly well with the exact results for a uniform two-electron density in a finite, curved three-dimensional space. We also apply LSDA0 to excited or noded 1-electron densities, where it works less well. Furthermore, we show that the localization of the exact exchange hole for a 1- or 2-electron ground state can be measured by the ratio of the exact exchange energy to its optimal lower bound.« less

Magneto-electronic properties and spin-resolved I-V curves of a Co/GeSe heterojunction diode: an ab initio study

NASA Astrophysics Data System (ADS)

Makinistian, Leonardo; Albanesi, Eduardo A.

2013-06-01

We present ab initio calculations of magnetoelectronic and transport properties of the interface of hcp Cobalt (001) and the intrinsic narrow-gap semiconductor germanium selenide (GeSe). Using a norm-conserving pseudopotentials scheme within DFT, we first model the interface with a supercell approach and focus on the spin-resolved densities of states and the magnetic moment (spin and orbital components) at the different atomic layers that form the device. We also report a series of cuts (perpendicular to the plane of the heterojunction) of the electronic and spin densities showing a slight magnetization of the first layers of the semiconductor. Finally, we model the device with a different scheme: using semiinfinite electrodes connected to the heterojunction. These latter calculations are based upon a nonequilibrium Green's function approach that allows us to explore the spin-resolved electronic transport under a bias voltage (spin-resolved I-V curves), revealing features of potential applicability in spintronics.

Tunable magnetotransport in Fe/hBN/graphene/hBN/Pt(Fe) epitaxial multilayers

NASA Astrophysics Data System (ADS)

Magnus Ukpong, Aniekan

2018-03-01

Theoretical and computational analysis of the magnetotransport properties and spin-transfer torque field-induced switching of magnetization density in vertically-stacked multilayers is presented. Using epitaxially-capped free layers of Pt and Fe, atom-resolved magnetic moments and spin-transfer torques are computed at finite bias. The calculations are performed within linear response approximation to the spin-density reformulation of the van der Waals density functional theory. Dynamical spin excitations are computed as a function of a spin-transfer torque induced magnetic field along the magnetic easy axis, and the corresponding spin polarization perpendicular to the easy axis is obtained. Bias-dependent giant anisotropic magnetoresistance of up to 3200% is obtained in the nonmagnetic-metal-capped Fe/hBN/graphene/hBN/Pt multilayer architecture. Since this specific heterostructure is not yet fabricated and characterized, the predicted high performance has not been demonstrated experimentally. Nevertheless, similar calculations performed on the Fe/hBN/Co stack show that the tunneling magnetoresistance obtained at the Fermi-level is in excellent agreement with results of recent magnetotransport measurements on magnetic tunnel junctions that contain the monolayer hBN tunnel region. The magnitude of the spin-transfer torque is found to increase as the tunneling spin current increases, and this activates the magnetization switching process due to increased charge accumulation. This mechanism causes substantial spin backflow, which manifests as rapid undulations in the bias-dependent tunneling spin currents. The implication of these findings on the design of nanoscale spintronic devices with spin-transfer torque tunable magnetization density is discussed. Insights derived from this study are expected to enhance the prospects for developing and integrating artificially assembled van der Waals multilayer heterostructures as the preferred material platform for efficient engineering of spin switches for spintronic applications.

Interference evidence for Rashba-type spin splitting on a semimetallic WT e 2 surface

DOE PAGES

Li, Qing; Yan, Jiaqiang; Yang, Biao; ...

2016-09-13

Here, semimetallic tungsten ditelluride displays an extremely large nonsaturating magnetoresistance, which is thought to arise from the perfect n–p charge compensation with low carrier densities in WTe 2. We find a strong Rashba spin-orbit effect in density functional calculations due to the noncentrosymmetric structure. This lifts twofold spin degeneracy of the bands. A prominent umklapp interference pattern is observed by our scanning tunneling microscopic measurements at 4.2 K, which differs distinctly from the surface atomic structure demonstrated at 77 K. The energy dependence of umklapp interference shows a strong correspondence with densities of states integrated from ARPES measurement, manifesting amore » fact that the bands are spin-split on the opposite sides of Γ. Spectroscopic survey reveals the electron/hole asymmetry changes alternately with lateral locations along the b axis, providing a microscopic picture for double-carrier transport of semimetallic WTe 2. The conclusion is further supported by our ARPES results and Shubnikov–de Haas (SdH) oscillations measurements.« less

Magnetism in all-carbon nanostructures with negative Gaussian curvature.

PubMed

Park, Noejung; Yoon, Mina; Berber, Savas; Ihm, Jisoon; Osawa, Eiji; Tománek, David

2003-12-05

We apply the ab initio spin density functional theory to study magnetism in all-carbon nanostructures. We find that particular systems, which are related to schwarzite and contain no undercoordinated carbon atoms, carry a net magnetic moment in the ground state. We postulate that, in this and other nonalternant aromatic systems with negative Gaussian curvature, unpaired spins can be introduced by sterically protected carbon radicals.

Tunable magnetism of 3d transition metal doped BiFeO3

NASA Astrophysics Data System (ADS)

Lu, S.; Li, C.; Zhao, Y. F.; Gong, Y. Y.; Niu, L. Y.; Liu, X. J.; Wang, T.

2017-10-01

Electronic polarization or bond relaxation can effectively alter the electronic and magnetic behavior of materials by doping impurity atom. For this aim, the thermodynamic, electronic and magnetic performances of cubic BiFeO3 have been modulated by the 3d transition metal (TM) dopants (Sc, Ti, V, Cr, Mn, Co, Ni, Cu and Zn) based on the density functional theory. Results show that the doped specimen with low impurity concentration is more stable than that with high impurity concentration. The Mulliken charge values and spin magnetic moments of TM element are making major changes, while those of all host atoms are making any major changes. Especially, it is the linear relation between the spin magnetic moments of TM dopants and the total magnetic moment of doped specimens; thus, the variations of total magnetic moment of doped specimens are decided by the spin magnetic moments of TM dopants, thought the total magnetic moments of doped specimens mainly come from Fe atom and TM dopants. Besides, as double TM atoms substitution the Fe atoms, the Sc-, Ti-, Mn-, Co- and Zn-doped specimens show AFM state, while the V-, Cr-, Ni- and Cu-doped specimens show FM state.

Communication: Two types of flat-planes conditions in density functional theory.

PubMed

Yang, Xiaotian Derrick; Patel, Anand H G; Miranda-Quintana, Ramón Alain; Heidar-Zadeh, Farnaz; González-Espinoza, Cristina E; Ayers, Paul W

2016-07-21

Using results from atomic spectroscopy, we show that there are two types of flat-planes conditions. The first type of flat-planes condition occurs when the energy as a function of the number of electrons of each spin, Nα and Nβ, has a derivative discontinuity on a line segment where the number of electrons, Nα + Nβ, is an integer. The second type of flat-planes condition occurs when the energy has a derivative discontinuity on a line segment where the spin polarization, Nα - Nβ, is an integer, but does not have a discontinuity associated with an integer number of electrons. Type 2 flat planes are rare-we observed just 15 type 2 flat-planes conditions out of the 4884 cases we tested-but their mere existence has implications for the design of exchange-correlation energy density functionals. To facilitate the development of functionals that have the correct behavior with respect to both fractional number of electrons and fractional spin polarization, we present a dataset for the chromium atom and its ions that can be used to test new functionals.

Electronic structure and magnetic properties of Pr-Co intermetallics: ab initio FP-LAPW calculations and correlation with experiments

NASA Astrophysics Data System (ADS)

Bakkari, Karim; Fersi, Riadh; Kebir Hlil, El; Bessais, Lotfi; Thabet Mliki, Najeh

2018-03-01

First-principle calculations combining density functional theory and the full-potential linearized augmented plane wave (FP-LAPW) method are performed to investigate the electronic and magnetic structure of Pr2Co7 in its two polymorphic forms, (2:7 H) and (2:7 R), for the first time. This type of calculation was also performed for PrCo5 and PrCo2 intermetallics. We have computed the valence density of states separately for spin-up and spin-down states in order to investigate the electronic band structure. This is governed by the strong contribution of the partial DOS of 3d-Co bands compared to the partial DOS of the 4f-Pr bands. Such a high ferromagnetic state is discussed in terms of the strong spin polarization observed in the total DOS. The magnetic moments carried by the Co and Pr atoms located in several sites for all compounds are computed. These results mainly indicate that cobalt atoms make a dominant contribution to the magnetic moments. The notable difference in the atomic moments of Pr and Co atoms between different structural slabs is explained in terms of the magnetic characteristics of the PrCo2 and PrCo5 compounds and the local chemical environments of the Pr and Co atoms in different structural slabs of Pr2Co7. From spin-polarized calculations we have simulated the 3d and 4f band population to estimate the local magnetic moments. These results are in accordance with the magnetic moments calculated using the FP-LAPW method. In addition, the exchange interactions J ij are calculated and used as input for M(T) simulations. Involving the data obtained from the electronic structure calculations, the appropriate Padé Table is applied to simulate the magnetization M(T) and to estimate the mean-field Curie temperature. We report a fairly good agreement between the ab initio calculation of magnetization and Curie temperature with the experimental data.

Microfabricated spin exchange relaxation free atomic magnetometer

NASA Astrophysics Data System (ADS)

Griffith, W. Clark; Jimenez-Martinez, Ricardo; Preusser, Jan; Knappe, Svenja; Kitching, John

2009-05-01

Methods first developed at NIST for MEMS-based atomic clocks have been applied to magnetic field sensors. The sensors are built around microfabricated alkali-atom vapor cells integrated with micro-optics and a VCSEL light source. Exceptional magnetic field sensitivities can be achieved in a small volume vapor cell, especially when operated in the spin-exchange relaxation free (SERF) regime. In this technique, magnetic resonance broadening due to spin-exchange collisions is suppressed under conditions of high alkali density and low magnetic fields. We have demonstrated sensitivities better than 100 fT/Hz^1/2 with a millimeter scale SERF sensor.ootnotetextV. Shah, S. Knappe, P.D.D. Schwindt, and J. Kitching, Nature Photonics, 1, 649 (2007). Adding flux concentratorsootnotetextW.C. Griffith, R. Jimenez-Martinez, V. Shah, S. Knappe, and J. Kitching, Appl. Phys. Lett., 94, 023502 (2009). around the vapor cell further improves the sensitivity to 10 fT/Hz^1/2, potentially providing a low power, noncryogenic alternative to SQUID sensors.

The anchoring effect on the spin transport properties and I-V characteristics of pentacene molecular devices suspended between nickel electrodes.

PubMed

Caliskan, S; Laref, A

2014-07-14

Spin-polarized transport properties are determined for pentacene sandwiched between Ni surface electrodes with various anchoring ligands. These calculations are carried out using spin density functional theory in tandem with a non-equilibrium Green's function technique. The presence of a Se atom at the edge of the pentacene molecule significantly modifies the transport properties of the device because Se has a different electronegativity than S. Our theoretical results clearly show a larger current for spin-up electrons than for spin-down electrons in the molecular junction that is attached asymmetrically across the Se linker at one side of the Ni electrodes (in an APL magnetic orientation). Moreover, this molecular junction exhibits pronounced NDR as the bias voltage is increased from 0.8 to 1.0 V. However, this novel NDR behavior is only detected in this promising pentacene molecular device. The NDR in the current-voltage (I-V) curve results from the narrowness of the density of states for the molecular states. The feasibility of controlling the TMR is also predicted in these molecular device nanostructures. Spin-dependent transmission calculations show that the sign and strength of the current-bias voltage characteristics and the TMR could be tailored for the organic molecule devices. These molecular junctions are joined symmetrically and asymmetrically between Ni metallic probes across the S and Se atoms (at the ends of the edges of the pentacene molecule). Our theoretical findings show that spin-valve phenomena can occur in these prototypical molecular junctions. The TMR and NDR results show that nanoscale junctions with spin valves could play a vital role in the production of novel functional molecular devices.

Superfluid state of atomic 6Li in a magnetic trap

NASA Astrophysics Data System (ADS)

Houbiers, M.; Ferwerda, R.; Stoof, H. T. C.; McAlexander, W. I.; Sackett, C. A.; Hulet, R. G.

1997-12-01

We report on a study of the superfluid state of spin-polarized atomic 6Li confined in a magnetic trap. Density profiles of this degenerate Fermi gas and the spatial distribution of the BCS order parameter are calculated in the local-density approximation. The critical temperature is determined as a function of the number of particles in the trap. Furthermore, we consider the mechanical stability of an interacting two-component Fermi gas, in the case of both attractive and repulsive interatomic interactions. For spin-polarized 6Li we also calculate the decay rate of the gas and show that within the mechanically stable regime of phase space, the lifetime is long enough to perform experiments on the gas below and above the critical temperature if a bias magnetic field of about 5 T is applied. Moreover, we propose that a measurement of the decay rate of the system might signal the presence of the superfluid state.

SPIRE, the ``Spin Triangle'': Athens, Hamburg, Buenos Aires: Advancing Nanospintronics and Nanomagnetism

NASA Astrophysics Data System (ADS)

Smith, Arthur R.

2012-02-01

Future technological advances at the frontier of `elec'tronics will increasingly rely on the use of the spin property of the electron at ever smaller length scales. As a result, it is critical to make substantial efforts towards understanding and ultimately controlling spin and magnetism at the nanoscale. In SPIRE, the goal is to achieve these important scientific advancements through a unique combination of experimental and theoretical techniques, as well as complementary expertise and coherent efforts across three continents. The key experimental tool of choice is spin-polarized scanning tunneling microscopy -- the premier method for accessing the spin structure of surfaces and nanostructures with resolution down to the atomic scale. At the same time, atom and molecule deposition and manipulation schemes are added in order to both atomically engineer, and precisely investigate, novel nanoscale spin structures. These efforts are being applied to an array of physical systems, including single magnetic atomic layers, self-assembled 2-D molecular arrays, single adatoms and molecules, and alloyed spintronic materials. Efforts are aimed at exploring complex spin structures and phenomena occurring in these systems. At the same time, the problems are approached, and in some cases guided, by the use of leading theoretical tools, including analytical approaches such as renormalization group theory, and computational approaches such as first principles density functional theory. The scientific goals of the project are achieved by a collaborative effort with the international partners, engaging students at all levels who, through their research experiences both at home and abroad, gain international research outlooks as well as understandings of cultural differences, by working on intriguing problems of mutual interest. A novel scientific journalism internship program based at Ohio University furthers the project's broader impacts.

Storing a single photon as a spin wave entangled with a flying photon in the telecommunication bandwidth

NASA Astrophysics Data System (ADS)

Zhang, Wei; Ding, Dong-Sheng; Shi, Shuai; Li, Yan; Zhou, Zhi-Yuan; Shi, Bao-Sen; Guo, Guang-Can

2016-02-01

Quantum memory is an essential building block for quantum communication and scalable linear quantum computation. Storing two-color entangled photons with one photon being at the telecommunication (telecom) wavelength while the other photon is compatible with quantum memory has great advantages toward the realization of the fiber-based long-distance quantum communication with the aid of quantum repeaters. Here, we report an experimental realization of storing a photon entangled with a telecom photon in polarization as an atomic spin wave in a cold atomic ensemble, thus establishing the entanglement between the telecom-band photon and the atomic-ensemble memory in a polarization degree of freedom. The reconstructed density matrix and the violation of the Clauser-Horne-Shimony-Holt inequality clearly show the preservation of quantum entanglement during storage. Our result is very promising for establishing a long-distance quantum network based on cold atomic ensembles.

How can we probe the atom mass currents induced by synthetic gauge fields?

NASA Astrophysics Data System (ADS)

Paramekanti, Arun; Killi, Matthew; Trotzky, Stefan

2013-05-01

Ultracold atomic fermions and bosons in an optical lattice can have quantum ground states which support equilibrium currents in the presence of synthetic magnetic fields or spin orbit coupling. As a tool to uncover these mass currents, we propose using an anisotropic quantum quench of the optical lattice which dynamically converts the current patterns into measurable density patterns. Using analytical calculations and numerical simulations, we show that this scheme can probe diverse equilibrium bulk current patterns in Bose superfluids and Fermi fluids induced by synthetic magnetic fields, as well as detect the chiral edge currents in topological states of atomic matter such as quantum Hall and quantum spin Hall insulators. This work is supported by NSERC of Canada and the Canadian Institute for Advanced Research.

Simulating the Effect of Contact Atomic Structure on the Spin-Dependent Transport Properties of Gold Nanowires

NASA Astrophysics Data System (ADS)

Ansarino, Masoud; Ravan, Bahram Abedi

Some experimental research works report on the superb magnetoresistance properties of magnetically contacted gold nanowires. With the intention of trying to understand the spin-dependent transport mechanism of these structures, in this work we have used first-principles density functional theory methods to investigate effects of interface structure on the spintronic characteristics of Au nanowires. Monatomic chains of gold are sandwiched between two ferromagnetic electrodes of Fe and by substituting the interfacial Fe atoms with some other transition metal elements (including Cr, Mn, Co and Ni) the occurrence of possible enhancement in the electronic conductance and magnetoresistance characteristics of the device are investigated. It is observed that replacing the interfacial atoms with Ni raises the junction’s magnetoresistance ratio to as high as 2000%.

Zinc-blende MnN bilayer formation on the GaN(111) surface

NASA Astrophysics Data System (ADS)

Gutierrez-Ojeda, S. J.; Guerrero-Sánchez, J.; Garcia-Diaz, R.; Ramirez-Torres, A.; Takeuchi, Noboru; H. Cocoletzi, Gregorio

2017-07-01

Atomic layers of manganese nitride, deposited on the cubic gallium nitride (111) surface, are investigated using spin polarized periodic density functional theory calculations. The adsorption of a manganese atom has been evaluated at different high symmetry sites. Incorporation into the GaN substrate by replacing gallium atoms drives the formation of a site in which the displaced Ga atom forms bonds with Ga atoms at the surface. This energetically favorable configuration shows a ferromagnetic alignment. Surface formation energy calculations demonstrate that when a full Mn ML is incorporated into the GaN structure, a Ga ML on top of a MnN bilayer may be formed for very Ga-rich conditions. On the other hand, when a full Mn ML is deposited on top of the nitrogen terminated surface, an epitaxial MnN bilayer is formed with antiferromagnetic characteristics. Density of states and partial density of states are reported to show the antiferromagnetic alignment in both structures. This behavior is mainly induced by the Mn-d orbitals.

Competition of Dzyaloshinskii-Moriya and Higher-Order Exchange Interactions in Rh /Fe Atomic Bilayers on Ir(111)

NASA Astrophysics Data System (ADS)

Romming, Niklas; Pralow, Henning; Kubetzka, André; Hoffmann, Markus; von Malottki, Stephan; Meyer, Sebastian; Dupé, Bertrand; Wiesendanger, Roland; von Bergmann, Kirsten; Heinze, Stefan

2018-05-01

Using spin-polarized scanning tunneling microscopy and density functional theory we demonstrate the occurrence of a novel type of noncollinear spin structure in Rh /Fe atomic bilayers on Ir(111). We find that higher-order exchange interactions depend sensitively on the stacking sequence. For fcc-Rh /Fe /Ir (111 ) , frustrated exchange interactions are dominant and lead to the formation of a spin spiral ground state with a period of about 1.5 nm. For hcp-Rh /Fe /Ir (111 ) , higher-order exchange interactions favor an up-up-down-down (↑↑↓↓) state. However, the Dzyaloshinskii-Moriya interaction at the Fe /Ir interface leads to a small angle of about 4° between adjacent magnetic moments resulting in a canted ↑↑↓↓ ground state.

Stable spin domains in a nondegenerate ultracold gas

NASA Astrophysics Data System (ADS)

Graham, S. D.; Niroomand, D.; Ragan, R. J.; McGuirk, J. M.

2018-05-01

We study the stability of two-domain spin structures in an ultracold gas of magnetically trapped 87Rb atoms above quantum degeneracy. Adding a small effective magnetic field gradient stabilizes the domains via coherent collective spin rotation effects, despite negligibly perturbing the potential energy relative to the thermal energy. We demonstrate that domain stabilization is accomplished through decoupling the dynamics of longitudinal magnetization, which remains in time-independent domains, from transverse magnetization, which undergoes a purely transverse spin wave trapped within the domain wall. We explore the effect of temperature and density on the steady-state domains, and compare our results to a hydrodynamic solution to a quantum Boltzmann equation.

Toward polarized antiprotons: Machine development for spin-filtering experiments

NASA Astrophysics Data System (ADS)

Weidemann, C.; Rathmann, F.; Stein, H. J.; Lorentz, B.; Bagdasarian, Z.; Barion, L.; Barsov, S.; Bechstedt, U.; Bertelli, S.; Chiladze, D.; Ciullo, G.; Contalbrigo, M.; Dymov, S.; Engels, R.; Gaisser, M.; Gebel, R.; Goslawski, P.; Grigoriev, K.; Guidoboni, G.; Kacharava, A.; Kamerdzhiev, V.; Khoukaz, A.; Kulikov, A.; Lehrach, A.; Lenisa, P.; Lomidze, N.; Macharashvili, G.; Maier, R.; Martin, S.; Mchedlishvili, D.; Meyer, H. O.; Merzliakov, S.; Mielke, M.; Mikirtychiants, M.; Mikirtychiants, S.; Nass, A.; Nikolaev, N. N.; Oellers, D.; Papenbrock, M.; Pesce, A.; Prasuhn, D.; Retzlaff, M.; Schleichert, R.; Schröer, D.; Seyfarth, H.; Soltner, H.; Statera, M.; Steffens, E.; Stockhorst, H.; Ströher, H.; Tabidze, M.; Tagliente, G.; Engblom, P. Thörngren; Trusov, S.; Valdau, Yu.; Vasiliev, A.; Wüstner, P.

2015-02-01

The paper describes the commissioning of the experimental equipment and the machine studies required for the first spin-filtering experiment with protons at a beam kinetic energy of 49.3 MeV in COSY. The implementation of a low-β insertion made it possible to achieve beam lifetimes of τb=8000 s in the presence of a dense polarized hydrogen storage-cell target of areal density dt=(5.5 ±0.2 )×1 013 atoms /cm2 . The developed techniques can be directly applied to antiproton machines and allow the determination of the spin-dependent p ¯p cross sections via spin filtering.

Revisiting the adsorption of copper-phthalocyanine on Au(111) including van der Waals corrections.

PubMed

Lüder, Johann; Eriksson, Olle; Sanyal, Biplab; Brena, Barbara

2014-03-28

We have studied the adsorption of copper-phthalocyanine on Au(111) by means of van der Waals corrected density functional theory using the Tkatchenko-Scheffler method. We have compared the element and site resolved adsorption distances to recent experimental normal-incident X-ray standing wave measurements. The measured adsorption distances could be reproduced within a deviation of 1% for the Cu atom, 1% for the C atoms, and 2% for the N atoms. The molecule was found to have a magnetic moment of 1 μB distributed over the Cu and the N atoms of the pyrrole ring. Simulated scanning tunnel microscopy images based on the total and on the spin-resolved differential charge densities are provided for bias voltages of -1.45 and 1.45 eV.

Scanning Probe Microscopy for Spin Mapping and Spin Manipulation on the Atomic Scale

NASA Astrophysics Data System (ADS)

Wiesendanger, Roland

2008-03-01

A fundamental understanding of magnetic and spin-dependent phenomena requires the determination of spin structures and spin excitations down to the atomic scale. The direct visualization of atomic-scale spin structures [1-4] has first been accomplished for magnetic metals by combining the atomic resolution capability of Scanning Tunnelling Microscopy (STM) with spin sensitivity, based on vacuum tunnelling of spin-polarized electrons [5]. The resulting technique, Spin-Polarized Scanning Tunnelling Microscopy (SP-STM), nowadays provides unprecedented insight into collinear and non-collinear spin structures at surfaces of magnetic nanostructures and has already led to the discovery of new types of magnetic order at the nanoscale [6,7]. More recently, the detection of spin-dependent exchange and correlation forces has allowed a first direct real-space observation of spin structures at surfaces of antiferromagnetic insulators [8]. This new type of scanning probe microscopy, called Magnetic Exchange Force Microscopy (MExFM), offers a powerful new tool to investigate different types of spin-spin interactions based on direct-, super-, or RKKY-type exchange down to the atomic level. By combining MExFM with high-precision measurements of damping forces, localized or confined spin excitations in magnetic systems of reduced dimensions now become experimentally accessible. Moreover, the combination of spin state read-out and spin state manipulation, based on spin-current induced switching across a vacuum gap by means of SP-STM [9], provides a fascinating novel type of approach towards ultra-high density magnetic recording without the use of magnetic stray fields. [1] R. Wiesendanger, I. V. Shvets, D. Bürgler, G. Tarrach, H.-J. Güntherodt, J. M. D. Coey, and S. Gräser, Science 255, 583 (1992) [2] S. Heinze, M. Bode, O. Pietzsch, A. Kubetzka, X. Nie, S. Blügel, and R. Wiesendanger, Science 288, 1805 (2000) [3] A. Kubetzka, P. Ferriani, M. Bode, S. Heinze, G. Bihlmayer, K. von Bergmann, O. Pietzsch, S. Blügel, and R. Wiesendanger, Phys. Rev. Lett. 94, 087204 (2005) [4] M. Bode, E. Y. Vedmedenko, K. von Bergmann, A. Kubetzka, P. Ferriani, S. Heinze, and R. Wiesendanger, Nature Materials 5, 477 (2006) [5] R. Wiesendanger, H.-J. Güntherodt, G. Güntherodt, R. J. Gambino, and R. Ruf, Phys. Rev. Lett. 65, 247 (1990) [6] K. von Bergmann, S. Heinze, M. Bode, E. Y. Vedmedenko, G. Bihlmayer, S. Blügel, and R. Wiesendanger, Phys. Rev. Lett. 96, 167203 (2006) [7] M. Bode, M. Heide, K. von Bergmann, P. Ferriani, S. Heinze, G. Bihlmayer, A. Kubetzka, O. Pietzsch, S. Blügel, and R. Wiesendanger, Nature 447, 190 (2007) [8] U. Kaiser, A. Schwarz, and R. Wiesendanger, Nature 446, 522 (2007) [9] S. Krause, L. Berbil-Bautista, G. Herzog, M. Bode, and R. Wiesendanger, Science 317, 1537 (2007)

Periodic density functional theory study of spin crossover in the cesium iron hexacyanochromate prussian blue analog

NASA Astrophysics Data System (ADS)

Wojdeł, Jacek C.; Moreira, Ibério de P. R.; Illas, Francesc

2009-01-01

This paper presents a detailed theoretical analysis of the electronic structure of the CsFe[Cr(CN)6] prussian blue analog with emphasis on the structural origin of the experimentally observed spin crossover transition in this material. Periodic density functional calculations using generalized gradient approximation (GGA)+U and nonlocal hybrid exchange-correlation potentials show that, for the experimental low temperature crystal structure, the t2g6eg0 low spin configuration of FeII is the most stable and CrIII (S =3/2, t2g3eg0) remains the same in all cases. This is also found to be the case for the low spin GGA+U fully relaxed structure with the optimized unit cell. A completely different situation emerges when calculations are carried out using the experimental high temperature structure. Here, GGA+U and hybrid density functional theory calculations consistently predict that the t2g4eg2 FeII high spin configuration is the ground state. However, the two spin configurations appear to be nearly degenerate when calculations are carried out for the geometries arising from a GGA+U full relaxation of the atomic structure carried out at experimental high temperature lattice constant. A detailed analysis of the energy difference between the two spin configurations as a function of the lattice constant strongly suggests that the observed spin crossover transition has a structural origin with non-negligible entropic contributions of the high spin state.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Carvalho, R. S.; Ávila, H. C.; Cremona, M., E-mail: cremona@fis.puc-rio.br

The recently discovered organic magnetoresistance effect (OMAR) reveals the spin-dependent behavior of the charge transport in organic semiconductors. So far, it is known that hyperfine interactions play an important role in this phenomenon and also that spin-orbit coupling is negligible for light-atom based compounds. However, in the presence of heavy atoms, spin-orbit interactions should play an important role in OMAR. It is known that these interactions are responsible for singlet and triplet states mixing via intersystem crossing and the change of spin-charge relaxation time in the charge mobility process. In this work, we report a dramatic change in the OMARmore » effect caused by the presence of strong intramolecular spin-orbit coupling in a series of rare-earth quinolate organic complex-based devices. Our data show a different OMAR lineshape compared with the OMAR lineshape of tris(8-hydroxyquinolinate) aluminum-based devices, which are well described in the literature. In addition, electronic structure calculations based on density functional theory help to establish the connection between this results and the presence of heavy central ions in the different complexes.« less

Surface thermodynamic stability, electronic and magnetic properties in various (001) surfaces of Zr2CoSn Heusler alloy

NASA Astrophysics Data System (ADS)

Yang, Yan; Feng, Zhong-Ying; Zhang, Jian-Min

2018-05-01

The spin-polarized first-principles are used to study the surface thermodynamic stability, electronic and magnetic properties in various (001) surfaces of Zr2CoSn Heusler alloy, and the bulk Zr2CoSn Heusler alloy are also discussed to make comparison. The conduction band minimum (CBM) of half-metallic (HM) bulk Zr2CoSn alloy is contributed by ZrA, ZrB and Co atoms, while the valence band maximum (VBM) is contributed by ZrB and Co atoms. The SnSn termination is the most stable surface with the highest spin polarizations P = 77.1% among the CoCo, ZrCo, ZrZr, ZrSn and SnSn terminations of the Zr2CoSn (001) surface. In the SnSn termination of the Zr2CoSn (001) surface, the atomic partial density of states (APDOS) of atoms in the surface, subsurface and third layers are much influenced by the surface effect and the total magnetic moment (TMM) is mainly contributed by the atomic magnetic moments of atoms in fourth to ninth layers.

Robust half-metallicity of hexagonal SrNiO{sub 3}

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chen, Gao-Yuan; Ma, Chun-Lan, E-mail: machunlan@126.com; Chen, Da

In the rich panorama of the electronic and magnetic properties of 3d transition metal oxides SrMO{sub 3} (M=Ti, V, Cr, Mn, Fe, Co, Ni, Cu), one member (SrNiO{sub 3}) is missing. In this paper we use GGA+U method based on density functional theory to examine its properties. It is found that SrNiO{sub 3} is a ferromagnetic half-metal. The charge density map shows a high degree of ionic bonding between Sr and other atoms. Meanwhile, a covalent-bonding Ni–O–Ni–O–Ni chain is observed. The spin density contour of SrNiO{sub 3} further indicates that the magnetic interaction between Ni atoms mediated by O ismore » semicovalent exchange. The density of states are examined to explore the unusual indirect magnetic-exchange mechanism. Corresponding to the total energies results, a robust half-metallic character is observed, suggesting a promising giant magneto-optical Kerr property of the material. The partial density of states are further examined to explore the origin of ferromagnetic half-metallicity. The O atoms are observed to have larger contribution at fermi level than Ni atoms to the spin-polarized states, demonstrating that O atoms play a critical role in ferromagnetic half-metallicity of SrNiO{sub 3}. Hydrostatic pressure effect is examined to evaluate how robust the half-metallic ferromagnetism is. - Graphical abstract: (a) The total energy as a function of the lattice constant a for hexagonal SrNiO3 with various magnetic phases. (b) The total electronic density of states for hexagonal SrNiO{sub 3} with FM configuration from GGA+U calculations. (c) Total electron-density distribution in the (110) plane. The colors gradually change from cyan (through pink) to yellow corresponding to charge density value from 0 to 4.0. (d) The magnetization density map in the (110) plane. The colors range from blue (through green) to red corresponding to magnetization density value from −0.15 to 0.45. Black and white contours stand for positive and negative values, respectively. - Highlights: • Hexagonal SrNiO{sub 3} is studied using first-principles method for the first time. • It is predicted that SrNiO{sub 3} is a ferromagnetic half metal. • The half-metallic ferromagnetism survives upon a pressure up to 20 GPa.« less

Search for magnetism in transition metal atoms doped tetragonal graphene: A DFT approach

NASA Astrophysics Data System (ADS)

Chowdhury, Suman; Majumdar, Arnab; Jana, Debnarayan

2017-11-01

The discovery of different two-dimensional (2D) materials both theoretically and experimentally, can change the scenario of the current electronic industry because of their intriguing properties. Among the 2D materials, the first one which was discovered experimentally was graphene. In this work we have studied the electronic and magnetic properties of a new allotrope of disordered graphene, which is not hexagonal, rather possesses tetragonal symmetry known as T-graphene (TG). Density functional theory (DFT) has been thoroughly employed to study the relevant electronic properties. In previous works, it has been reported that pristine TG is non-magnetic. It is also known that, introducing transition metal (TM) atoms is a feasible way to control the electronic and magnetic properties. Here we have reported the relevant properties of four TM atoms i.e. Sc, V, Cr and Mn doped TG. From the defect formation energy study, it has been noticed that all the structures are endothermic in nature. For each case, we have found appreciable amount of magnetic moment. With increasing atomic weight of the dopant atom, the magnitude of the magnetic moment also increases. We have tried to explain this magnetic ordering with the help of spin-polarized partial density of states (PDOS). Controlling spin degrees of freedom is important for building spintronic devices. From that point of view, we hope this study will be useful to build TG based spintronic devices.

Communication: a density functional with accurate fractional-charge and fractional-spin behaviour for s-electrons.

PubMed

Johnson, Erin R; Contreras-García, Julia

2011-08-28

We develop a new density-functional approach combining physical insight from chemical structure with treatment of multi-reference character by real-space modeling of the exchange-correlation hole. We are able to recover, for the first time, correct fractional-charge and fractional-spin behaviour for atoms of groups 1 and 2. Based on Becke's non-dynamical correlation functional [A. D. Becke, J. Chem. Phys. 119, 2972 (2003)] and explicitly accounting for core-valence separation and pairing effects, this method is able to accurately describe dissociation and strong correlation in s-shell many-electron systems. © 2011 American Institute of Physics

First-row diatomics: Calculation of the geometry and energetics using self-consistent gradient-functional approximations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kutzler, F.W.; Painter, G.S.

1992-02-15

A fully self-consistent series of nonlocal (gradient) density-functional calculations has been carried out using the augmented-Gaussian-orbital method to determine the magnitude of gradient corrections to the potential-energy curves of the first-row diatomics, Li{sub 2} through F{sub 2}. Both the Langreth-Mehl-Hu and the Perdew-Wang gradient-density functionals were used in calculations of the binding energy, bond length, and vibrational frequency for each dimer. Comparison with results obtained in the local-spin-density approximation (LSDA) using the Vosko-Wilk-Nusair functional, and with experiment, reveals that bond lengths and vibrational frequencies are rather insensitive to details of the gradient functionals, including self-consistency effects, but the gradient correctionsmore » reduce the overbinding commonly observed in the LSDA calculations of first-row diatomics (with the exception of Li{sub 2}, the gradient-functional binding-energy error is only 50--12 % of the LSDA error). The improved binding energies result from a large differential energy lowering, which occurs in open-shell atoms relative to the diatomics. The stabilization of the atom arises from the use of nonspherical charge and spin densities in the gradient-functional calculations. This stabilization is negligibly small in LSDA calculations performed with nonspherical densities.« less

The enhanced spin-polarized transport behaviors through cobalt benzene-porphyrin-benzene molecular junctions: the effect of functional groups

NASA Astrophysics Data System (ADS)

Cheng, Jue-Fei; Zhou, Liping; Wen, Zhongqian; Yan, Qiang; Han, Qin; Gao, Lei

2017-05-01

The modification effects of the groups amino (NH2) and nitro (NO2) on the spin polarized transport properties of the cobalt benzene-porphyrin-benzene (Co-BPB) molecule coupled to gold (Au) nanowire electrodes are investigated by the nonequilibrium Green’s function method combined with the density functional theory. The calculation results show that functional groups can lead to the significant spin-filter effect, enhanced low-bias negative differential resistance (NDR) behavior and novel reverse rectifying effect in Co-BPB molecular junction. The locations and types of functional groups have distinct influences on spin-polarized transport performances. The configuration with NH2 group substituting H atom in central porphyrin ring has larger spin-down current compared to that with NO2 substitution. And Co-BPB molecule junction with NH2 group substituting H atom in side benzene ring shows reverse rectifying effect. Detailed analyses confirm that NH2 and NO2 group substitution change the spin-polarized transferred charge, which makes the highest occupied molecular orbitals (HOMO) of spin-down channel of Co-BPB closer to the Fermi level. And the shift of HOMO strengthens the spin-polarized coupling between the molecular orbitals and the electrodes, leading to the enhanced spin-polarized behavior. Our findings might be useful in the design of multi-functional molecular devices in the future.

Coherent manipulation of spin correlations in the Hubbard model

NASA Astrophysics Data System (ADS)

Wurz, N.; Chan, C. F.; Gall, M.; Drewes, J. H.; Cocchi, E.; Miller, L. A.; Pertot, D.; Brennecke, F.; Köhl, M.

2018-05-01

We coherently manipulate spin correlations in a two-component atomic Fermi gas loaded into an optical lattice using spatially and time-resolved Ramsey spectroscopy combined with high-resolution in situ imaging. This technique allows us not only to imprint spin patterns but also to probe the static magnetic structure factor at an arbitrary wave vector, in particular, the staggered structure factor. From a measurement along the diagonal of the first Brillouin zone of the optical lattice, we determine the magnetic correlation length and the individual spatial spin correlators. At half filling, the staggered magnetic structure factor serves as a sensitive thermometer, which we employ to study the equilibration in the spin and density sector during a slow quench of the lattice depth.

Fast Low-Current Spin-Orbit-Torque Switching of Magnetic Tunnel Junctions through Atomic Modifications of the Free-Layer Interfaces

NASA Astrophysics Data System (ADS)

Shi, Shengjie; Ou, Yongxi; Aradhya, S. V.; Ralph, D. C.; Buhrman, R. A.

2018-01-01

Future applications of spin-orbit torque will require new mechanisms to improve the efficiency of switching nanoscale magnetic tunnel junctions (MTJs), while also controlling the magnetic dynamics to achieve fast nanosecond-scale performance with low-write-error rates. Here, we demonstrate a strategy to simultaneously enhance the interfacial magnetic anisotropy energy and suppress interfacial spin-memory loss by introducing subatomic and monatomic layers of Hf at the top and bottom interfaces of the ferromagnetic free layer of an in-plane magnetized three-terminal MTJ device. When combined with a β -W spin Hall channel that generates spin-orbit torque, the cumulative effect is a switching current density of 5.4 ×106 A /cm2 .

Communication: Two types of flat-planes conditions in density functional theory

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yang, Xiaotian Derrick; Patel, Anand H. G.; González-Espinoza, Cristina E.

Using results from atomic spectroscopy, we show that there are two types of flat-planes conditions. The first type of flat-planes condition occurs when the energy as a function of the number of electrons of each spin, N{sub α} and N{sub β}, has a derivative discontinuity on a line segment where the number of electrons, N{sub α} + N{sub β}, is an integer. The second type of flat-planes condition occurs when the energy has a derivative discontinuity on a line segment where the spin polarization, N{sub α} – N{sub β}, is an integer, but does not have a discontinuity associated withmore » an integer number of electrons. Type 2 flat planes are rare—we observed just 15 type 2 flat-planes conditions out of the 4884 cases we tested—but their mere existence has implications for the design of exchange-correlation energy density functionals. To facilitate the development of functionals that have the correct behavior with respect to both fractional number of electrons and fractional spin polarization, we present a dataset for the chromium atom and its ions that can be used to test new functionals.« less

Symmetry properties of the electron density and following from it limits on the KS-DFT applications

NASA Astrophysics Data System (ADS)

Kaplan, Ilya G.

2018-03-01

At present, the Density Functional Theory (DFT) approach elaborated by Kohn with co-authors more than 50 years ago became the most widely used method for study molecules and solids. Using modern computation facilities, it can be applied to systems with million atoms. In the atmosphere of such great popularity, it is particularly important to know the limits of the applicability of DFT methods. In this report, I will discuss two cases when the conventional DFT approaches, using only electron density ρ and its gradients, cannot be applied (I will not consider the Ψ-versions of DFT). The first case is quite evident. In the degenerated states, the electron density may not be defined, since electronic and nuclear motions cannot be separated, the vibronic interaction mixed them. The second case is related to the spin of the state. As it was rigorously proved by group theoretical methods at the theorem level, the electron density does not depend on the total spin S of the arbitrary N-electron state. It means that the Kohn-Sham equations have the same form for states with different S. The critical survey of elaborated DFT procedures, taking into account spin, shows that they modified only exchange functionals, the correlation functionals do not correspond to the spin of the state. The point is that the conception of spin cannot be defined in the framework of the electron density formalism, which corresponds to the one-particle reduced density matrix. This is the main reason of the problems arising in the study by DFT of magnetic properties of the transition metals. The possible way of resolving these problems can be found in the two-particle reduced density matrix formulation of DFT.

Inertial rotation measurement with atomic spins: From angular momentum conservation to quantum phase theory

NASA Astrophysics Data System (ADS)

Zhang, C.; Yuan, H.; Tang, Z.; Quan, W.; Fang, J. C.

2016-12-01

Rotation measurement in an inertial frame is an important technology for modern advanced navigation systems and fundamental physics research. Inertial rotation measurement with atomic spin has demonstrated potential in both high-precision applications and small-volume low-cost devices. After rapid development in the last few decades, atomic spin gyroscopes are considered a promising competitor to current conventional gyroscopes—from rate-grade to strategic-grade applications. Although it has been more than a century since the discovery of the relationship between atomic spin and mechanical rotation by Einstein [Naturwissenschaften, 3(19) (1915)], research on the coupling between spin and rotation is still a focus point. The semi-classical Larmor precession model is usually adopted to describe atomic spin gyroscope measurement principles. More recently, the geometric phase theory has provided a different view of the rotation measurement mechanism via atomic spin. The theory has been used to describe a gyroscope based on the nuclear spin ensembles in diamond. A comprehensive understanding of inertial rotation measurement principles based on atomic spin would be helpful for future applications. This work reviews different atomic spin gyroscopes and their rotation measurement principles with a historical overlook. In addition, the spin-rotation coupling mechanism in the context of the quantum phase theory is presented. The geometric phase is assumed to be the origin of the measurable rotation signal from atomic spins. In conclusion, with a complete understanding of inertial rotation measurements using atomic spin and advances in techniques, wide application of high-performance atomic spin gyroscopes is expected in the near future.

Reduced interface spin polarization by antiferromagnetically coupled Mn segregated to the C o2MnSi /GaAs (001) interface

NASA Astrophysics Data System (ADS)

Rath, Ashutosh; Sivakumar, Chockalingam; Sun, C.; Patel, Sahil J.; Jeong, Jong Seok; Feng, J.; Stecklein, G.; Crowell, Paul A.; Palmstrøm, Chris J.; Butler, William H.; Voyles, Paul M.

2018-01-01

We have investigated the interfacial structure and its correlation with the calculated spin polarization in C o2MnSi /GaAs(001) lateral spin valves. C o2MnSi (CMS) films were grown on As-terminated c(4 ×4 ) GaAs(100) by molecular beam epitaxy using different first atomic layers: MnSi, Co, and Mn. Atomically resolved Z -contrast scanning transmission electron microscopy (STEM) imaging and electron energy loss spectroscopy (EELS) were used to develop atomic structural models of the CMS/GaAs interfaces that were used as inputs for first-principles calculations to understand the magnetic and electronic properties of the interface. First-principles structures were relaxed and then validated by comparing experimental and simulated high-resolution STEM images. STEM-EELS results show that all three films have similar six atomic layer thick, Mn- and As-rich multilayer interfaces. However, the Co-initiated interface contains a M n2As -like layer, which is antiferromagnetic, and which is not present in the other two interfaces. Density functional theory calculations show a higher degree of interface spin polarization in the Mn- and MnSi-initiated cases, compared to the Co-initiated case, although none of the interfaces are half-metallic. The loss of half-metallicity is attributed, at least in part, to the segregation of Mn at the interface, which leads to the formation of interface states. The implications for the performance of lateral spin valves based on these interfaces are discussed briefly.

Revisiting the adsorption of copper-phthalocyanine on Au(111) including van der Waals corrections

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lüder, Johann; Eriksson, Olle; Sanyal, Biplab

2014-03-28

We have studied the adsorption of copper-phthalocyanine on Au(111) by means of van der Waals corrected density functional theory using the Tkatchenko-Scheffler method. We have compared the element and site resolved adsorption distances to recent experimental normal-incident X-ray standing wave measurements. The measured adsorption distances could be reproduced within a deviation of 1% for the Cu atom, 1% for the C atoms, and 2% for the N atoms. The molecule was found to have a magnetic moment of 1 μ{sub B} distributed over the Cu and the N atoms of the pyrrole ring. Simulated scanning tunnel microscopy images based onmore » the total and on the spin-resolved differential charge densities are provided for bias voltages of −1.45 and 1.45 eV.« less

Alkali (Li, K and Na) and alkali-earth (Be, Ca and Mg) adatoms on SiC single layer

NASA Astrophysics Data System (ADS)

Baierle, Rogério J.; Rupp, Caroline J.; Anversa, Jonas

2018-03-01

First-principles calculations within the density functional theory (DFT) have been addressed to study the energetic stability, and electronic properties of alkali and alkali-earth atoms adsorbed on a silicon carbide (SiC) single layer. We observe that all atoms are most stable (higher binding energy) on the top of a Si atom, which moves out of the plane (in the opposite direction to the adsorbed atom). Alkali atoms adsorbed give raise to two spin unpaired electronic levels inside the band gap leading the SiC single layer to exhibit n-type semiconductor properties. For alkaline atoms adsorbed there is a deep occupied spin paired electronic level inside the band gap. These finding suggest that the adsorption of alkaline and alkali-earth atoms on SiC layer is a powerful feature to functionalize two dimensional SiC structures, which can be used to produce new electronic, magnetic and optical devices as well for hydrogen and oxygen evolution reaction (HER and OER, respectively). Furthermore, we observe that the adsorption of H2 is ruled by dispersive forces (van der Waals interactions) while the O2 molecule is strongly adsorbed on the functionalized system.

Electronic transport in the quantum spin Hall state due to the presence of adatoms in graphene

NASA Astrophysics Data System (ADS)

Lima, Leandro; Lewenkopf, Caio

Heavy adatoms, even at low concentrations, are predicted to turn a graphene sheet into a topological insulator with substantial gap. The adatoms mediate the spin-orbit coupling that is fundamental to the quantum spin Hall effect. The adatoms act as local spin-orbit scatterer inducing hopping processes between distant carbon atoms giving origin to transverse spin currents. Although there are effective models that describe spectral properties of such systems with great detail, quantitative theoretical work for the transport counterpart is still lacking. We developed a multiprobe recursive Green's function technique with spin resolution to analyze the transport properties for large geometries. We use an effective tight-binding Hamiltonian to describe the problem of adatoms randomly placed at the center of the honeycomb hexagons, which is the case for most transition metals. Our choice of current and voltage probes is favorable to experiments since it filters the contribution of only one spin orientation, leading to a quantized spin Hall conductance of e2 / h . We also discuss the electronic propagation in the system by imaging the local density of states and the electronic current densities. The authors acknowledge the Brazilian agencies CNPq, CAPES, FAPERJ and INCT de Nanoestruturas de Carbono for financial support.

Enhanced magneto-optical Kerr effect at Fe/insulator interfaces

NASA Astrophysics Data System (ADS)

Gu, Bo; Takahashi, Saburo; Maekawa, Sadamichi

2017-12-01

Using density functional theory calculations, we have found an enhanced magneto-optical Kerr effect in Fe/insulator interfaces. The results of our study indicate that interfacial Fe atoms in the Fe films have a low-dimensional nature, which causes the following two effects: (i) The diagonal component σx x of the optical conductivity decreases dramatically because the hopping integral for electrons between Fe atoms is suppressed by the low dimensionality. (ii) The off-diagonal component σx y of the optical conductivity does not change at low photon energies, but it is enhanced at photon energies around 2 eV, where we obtain enhanced orbital magnetic moments and spin-orbit correlations for the interfacial Fe atoms. A large Kerr angle develops in proportion to the ratio σx y/σx x . Our findings indicate an efficient way to enhance the effect of spin-orbit coupling at metal/insulator interfaces without using heavy elements.

Engineering the Eigenstates of Coupled Spin-1/2 Atoms on a Surface.

PubMed

Yang, Kai; Bae, Yujeong; Paul, William; Natterer, Fabian D; Willke, Philip; Lado, Jose L; Ferrón, Alejandro; Choi, Taeyoung; Fernández-Rossier, Joaquín; Heinrich, Andreas J; Lutz, Christopher P

2017-12-01

Quantum spin networks having engineered geometries and interactions are eagerly pursued for quantum simulation and access to emergent quantum phenomena such as spin liquids. Spin-1/2 centers are particularly desirable, because they readily manifest coherent quantum fluctuations. Here we introduce a controllable spin-1/2 architecture consisting of titanium atoms on a magnesium oxide surface. We tailor the spin interactions by atomic-precision positioning using a scanning tunneling microscope (STM) and subsequently perform electron spin resonance on individual atoms to drive transitions into and out of quantum eigenstates of the coupled-spin system. Interactions between the atoms are mapped over a range of distances extending from highly anisotropic dipole coupling to strong exchange coupling. The local magnetic field of the magnetic STM tip serves to precisely tune the superposition states of a pair of spins. The precise control of the spin-spin interactions and ability to probe the states of the coupled-spin network by addressing individual spins will enable the exploration of quantum many-body systems based on networks of spin-1/2 atoms on surfaces.

Engineering the Eigenstates of Coupled Spin-1 /2 Atoms on a Surface

NASA Astrophysics Data System (ADS)

Yang, Kai; Bae, Yujeong; Paul, William; Natterer, Fabian D.; Willke, Philip; Lado, Jose L.; Ferrón, Alejandro; Choi, Taeyoung; Fernández-Rossier, Joaquín; Heinrich, Andreas J.; Lutz, Christopher P.

2017-12-01

Quantum spin networks having engineered geometries and interactions are eagerly pursued for quantum simulation and access to emergent quantum phenomena such as spin liquids. Spin-1 /2 centers are particularly desirable, because they readily manifest coherent quantum fluctuations. Here we introduce a controllable spin-1 /2 architecture consisting of titanium atoms on a magnesium oxide surface. We tailor the spin interactions by atomic-precision positioning using a scanning tunneling microscope (STM) and subsequently perform electron spin resonance on individual atoms to drive transitions into and out of quantum eigenstates of the coupled-spin system. Interactions between the atoms are mapped over a range of distances extending from highly anisotropic dipole coupling to strong exchange coupling. The local magnetic field of the magnetic STM tip serves to precisely tune the superposition states of a pair of spins. The precise control of the spin-spin interactions and ability to probe the states of the coupled-spin network by addressing individual spins will enable the exploration of quantum many-body systems based on networks of spin-1 /2 atoms on surfaces.

Quench dynamics of the spin-imbalanced Fermi-Hubbard model in one dimension

NASA Astrophysics Data System (ADS)

Yin, Xiao; Radzihovsky, Leo

2016-12-01

We study a nonequilibrium dynamics of a one-dimensional spin-imbalanced Fermi-Hubbard model following a quantum quench of on-site interaction, realizable, for example, in Feshbach-resonant atomic Fermi gases. We focus on the post-quench evolution starting from the initial BCS and Fulde-Ferrell-Larkin-Ovchinnikov (FFLO) ground states and analyze the corresponding spin-singlet, spin-triplet, density-density, and magnetization-magnetization correlation functions. We find that beyond a light-cone crossover time, rich post-quench dynamics leads to thermalized and pre-thermalized stationary states that display strong dependence on the initial ground state. For initially gapped BCS state, the long-time stationary state resembles thermalization with the effective temperature set by the initial value of the Hubbard interaction. In contrast, while the initial gapless FFLO state reaches a stationary pre-thermalized form, it remains far from equilibrium. We suggest that such post-quench dynamics can be used as a fingerprint for identification and study of the FFLO phase.

Towards the blackbox computation of magnetic exchange coupling parameters in polynuclear transition-metal complexes: theory, implementation, and application.

PubMed

Phillips, Jordan J; Peralta, Juan E

2013-05-07

We present a method for calculating magnetic coupling parameters from a single spin-configuration via analytic derivatives of the electronic energy with respect to the local spin direction. This method does not introduce new approximations beyond those found in the Heisenberg-Dirac Hamiltonian and a standard Kohn-Sham Density Functional Theory calculation, and in the limit of an ideal Heisenberg system it reproduces the coupling as determined from spin-projected energy-differences. Our method employs a generalized perturbative approach to constrained density functional theory, where exact expressions for the energy to second order in the constraints are obtained by analytic derivatives from coupled-perturbed theory. When the relative angle between magnetization vectors of metal atoms enters as a constraint, this allows us to calculate all the magnetic exchange couplings of a system from derivatives with respect to local spin directions from the high-spin configuration. Because of the favorable computational scaling of our method with respect to the number of spin-centers, as compared to the broken-symmetry energy-differences approach, this opens the possibility for the blackbox exploration of magnetic properties in large polynuclear transition-metal complexes. In this work we outline the motivation, theory, and implementation of this method, and present results for several model systems and transition-metal complexes with a variety of density functional approximations and Hartree-Fock.

The spin-dependent electronic transport properties of M(dcdmp)2 (M = Cu, Au, Co, Ni) molecular devices based on zigzag graphene nanoribbon electrodes

NASA Astrophysics Data System (ADS)

Li, Dongde; Wu, Di; Zhang, Xiaojiao; Zeng, Bowen; Li, Mingjun; Duan, Haiming; Yang, Bingchu; Long, Mengqiu

2018-05-01

The spin-dependent electronic transport properties of M(dcdmp)2 (M = Cu, Au, Co, Ni; dcdmp = 2,3-dicyano-5,6-dimercaptopyrazyne) molecular devices based on zigzag graphene nanoribbon (ZGNR) electrodes were investigated by density functional theory combined nonequilibrium Green's function method (DFT-NEGF). Our results show that the spin-dependent transport properties of the M(dcdmp)2 molecular devices can be controlled by the spin configurations of the ZGNR electrodes, and the central 3d-transition metal atom can introduce a larger magnetism than that of the nonferrous metal one. Moreover, the perfect spin filtering effect, negative differential resistance, rectifying effect and magnetic resistance phenomena can be observed in our proposed M(dcdmp)2 molecular devices.

Degenerate quantum gases with spin-orbit coupling: a review.

PubMed

Zhai, Hui

2015-02-01

This review focuses on recent developments in synthetic spin-orbit (SO) coupling in ultracold atomic gases. Two types of SO coupling are discussed. One is Raman process induced coupling between spin and motion along one of the spatial directions and the other is Rashba SO coupling. We emphasize their common features in both single-particle and two-body physics and the consequences of both in many-body physics. For instance, single particle ground state degeneracy leads to novel features of superfluidity and a richer phase diagram; increased low-energy density-of-state enhances interaction effects; the absence of Galilean invariance and spin-momentum locking gives rise to intriguing behaviours of superfluid critical velocity and novel quantum dynamics; and the mixing of two-body singlet and triplet states yields a novel fermion pairing structure and topological superfluids. With these examples, we show that investigating SO coupling in cold atom systems can, enrich our understanding of basic phenomena such as superfluidity, provide a good platform for simulating condensed matter states such as topological superfluids and more importantly, result in novel quantum systems such as SO coupled unitary Fermi gas and high spin quantum gases. Finally we also point out major challenges and some possible future directions.

Non-Markovian dynamics in chiral quantum networks with spins and photons

NASA Astrophysics Data System (ADS)

Ramos, Tomás; Vermersch, Benoît; Hauke, Philipp; Pichler, Hannes; Zoller, Peter

2016-06-01

We study the dynamics of chiral quantum networks consisting of nodes coupled by unidirectional or asymmetric bidirectional quantum channels. In contrast to familiar photonic networks where driven two-level atoms exchange photons via 1D photonic nanostructures, we propose and study a setup where interactions between the atoms are mediated by spin excitations (magnons) in 1D X X spin chains representing spin waveguides. While Markovian quantum network theory eliminates quantum channels as structureless reservoirs in a Born-Markov approximation to obtain a master equation for the nodes, we are interested in non-Markovian dynamics. This arises from the nonlinear character of the dispersion with band-edge effects, and from finite spin propagation velocities leading to time delays in interactions. To account for the non-Markovian dynamics we treat the quantum degrees of freedom of the nodes and connecting channel as a composite spin system with the surrounding of the quantum network as a Markovian bath, allowing for an efficient solution with time-dependent density matrix renormalization-group techniques. We illustrate our approach showing non-Markovian effects in the driven-dissipative formation of quantum dimers, and we present examples for quantum information protocols involving quantum state transfer with engineered elements as basic building blocks of quantum spintronic circuits.

Superfluidity and spin superfluidity in spinor Bose gases

NASA Astrophysics Data System (ADS)

Armaitis, J.; Duine, R. A.

2017-05-01

We show that spinor Bose gases subject to a quadratic Zeeman effect exhibit coexisting superfluidity and spin superfluidity, and study the interplay between these two distinct types of superfluidity. To illustrate that the basic principles governing these two types of superfluidity are the same, we describe the magnetization and particle-density dynamics in a single hydrodynamic framework. In this description spin and mass supercurrents are driven by their respective chemical potential gradients. As an application, we propose an experimentally accessible stationary state, where the two types of supercurrents counterflow and cancel each other, thus resulting in no mass transport. Furthermore, we propose a straightforward setup to probe spin superfluidity by measuring the in-plane magnetization angle of the whole cloud of atoms. We verify the robustness of these findings by evaluating the four-magnon collision time, and find that the time scale for coherent (superfluid) dynamics is separated from that of the slower incoherent dynamics by one order of magnitude. Comparing the atom and magnon kinetics reveals that while the former can be hydrodynamic, the latter is typically collisionless under most experimental conditions. This implies that, while our zero-temperature hydrodynamic equations are a valid description of spin transport in Bose gases, a hydrodynamic description that treats both mass and spin transport at finite temperatures may not be readily feasible.

Multi-second magnetic coherence in a single domain spinor Bose–Einstein condensate

NASA Astrophysics Data System (ADS)

Palacios, Silvana; Coop, Simon; Gomez, Pau; Vanderbruggen, Thomas; Natali Martinez de Escobar, Y.; Jasperse, Martijn; Mitchell, Morgan W.

2018-05-01

We describe a compact, robust and versatile system for studying the macroscopic spin dynamics in a spinor Bose–Einstein condensate. Condensates of {}87{Rb} are produced by all-optical evaporation in a 1560 nm optical dipole trap, using a non-standard loading sequence that employs an ancillary 1529 nm beam for partial compensation of the strong differential light-shift induced by the dipole trap itself. We use near-resonant Faraday rotation probing to non-destructively track the condensate magnetization, and demonstrate few-Larmor-cycle tracking with no detectable degradation of the spin polarization. In the ferromagnetic F = 1 ground state, we observe the spin orientation between atoms in the condensate is preserved, such that they precess all together like one large spin in the presence of a magnetic field. We characterize this dynamics in terms of the single-shot magnetic coherence times {{ \\mathcal T }}1 and {{ \\mathcal T }}2* , and observe them to be of several seconds, limited only by the residence time of the atoms in the trap. At the densities used, this residence is restricted only by one-body losses set by the vacuum conditions.

Atomic-scale sensing of the magnetic dipolar field from single atoms

NASA Astrophysics Data System (ADS)

Choi, Taeyoung; Paul, William; Rolf-Pissarczyk, Steffen; MacDonald, Andrew J.; Natterer, Fabian D.; Yang, Kai; Willke, Philip; Lutz, Christopher P.; Heinrich, Andreas J.

2017-05-01

Spin resonance provides the high-energy resolution needed to determine biological and material structures by sensing weak magnetic interactions. In recent years, there have been notable achievements in detecting and coherently controlling individual atomic-scale spin centres for sensitive local magnetometry. However, positioning the spin sensor and characterizing spin-spin interactions with sub-nanometre precision have remained outstanding challenges. Here, we use individual Fe atoms as an electron spin resonance (ESR) sensor in a scanning tunnelling microscope to measure the magnetic field emanating from nearby spins with atomic-scale precision. On artificially built assemblies of magnetic atoms (Fe and Co) on a magnesium oxide surface, we measure that the interaction energy between the ESR sensor and an adatom shows an inverse-cube distance dependence (r-3.01±0.04). This demonstrates that the atoms are predominantly coupled by the magnetic dipole-dipole interaction, which, according to our observations, dominates for atom separations greater than 1 nm. This dipolar sensor can determine the magnetic moments of individual adatoms with high accuracy. The achieved atomic-scale spatial resolution in remote sensing of spins may ultimately allow the structural imaging of individual magnetic molecules, nanostructures and spin-labelled biomolecules.

A circularly polarized optical dipole trap and other developments in laser trapping of atoms

NASA Astrophysics Data System (ADS)

Corwin, Kristan Lee

Several innovations in laser trapping and cooling of alkali atoms are described. These topics share a common motivation to develop techniques for efficiently manipulating cold atoms. Such advances facilitate sensitive precision measurements such as parity non- conservation and 8-decay asymmetry in large trapped samples, even when only small quantities of the desired species are available. First, a cold, bright beam of Rb atoms is extracted from a magneto-optical trap (MOT) using a very simple technique. This beam has a flux of 5 × 109 atoms/s and a velocity of 14 m/s, and up to 70% of the atoms in the MOT were transferred to the atomic beam. Next, a highly efficient MOT for radioactive atoms is described, in which more than 50% of 221Fr atoms contained in a vapor cell are loaded into a MOT. Measurements were also made of the 221Fr 7 2P1/2 and 7 2P3/2 energies and hyperfine constants. To perform these experiments, two schemes for stabilizing the frequency of the light from a diode laser were developed and are described in detail. Finally, a new type of trap is described and a powerful cooling technique is demonstrated. The circularly polarized optical dipole trap provides large samples of highly spin-polarized atoms, suitable for many applications. Physical processes that govern the transfer of large numbers of atoms into the trap are described, and spin-polarization is measured to be 98(1)%. In addition, the trap breaks the degeneracy of the atomic spin states much like a magnetic trap does. This allows for RF and microwave cooling via both forced evaporation and a Sisyphus mechanism. Preliminary application of these techniques to the atoms in the circularly polarized dipole trap has successfully decreased the temperature by a factor of 4 while simultaneously increasing phase space density.

Electronic structure and weak itinerant magnetism in metallic Y 2 Ni 7

DOE Office of Scientific and Technical Information (OSTI.GOV)

Singh, David J.

2015-11-03

We describe a density functional study of the electronic structure and magnetism of Y₂Ni₇. The results show itinerant magnetism very similar to that in the weak itinerant ferromagnet Ni₃Al. The electropositive Y atoms in Y₂Ni₇ donate charge to the Ni host mostly in the form of s electrons. The non-spin-polarized state shows a high density of states at the Fermi level, N (E F), due to flat bands. This leads to a ferromagnetic instability. However, there are also several much more dispersive bands crossing E(F), which should promote the conductivity. Spin fluctuation effects appear to be comparable to or weakermore » than Ni₃Al, based on comparison with experimental data. Y₂Ni₇ provides a uniaxial analog to cubic Ni₃Al, for studying weak itinerant ferromagnetism, suggesting detailed measurements of its low temperature physical properties and spin fluctuations, as well as experiments under pressure.« less

Magic Numbers in Small Iron Clusters: A First-Principles Study

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kim, Eunja; Mohrland, Andrew B.; Weck, Philippe F.

2014-10-03

We perform ab initio spin-polarized density functional calculations of Fen aggregates with n ≤ 17 atoms to reveal the origin of the observed magic numbers, which indicate particularly high stability of clusters with 7, 13 and 15 atoms. Our results clarify the controversy regarding the ground state geometry of clusters such as Fe5and indicate that magnetism plays an important role in determining the stability and magic numbers in small iron clusters.

Superfluid density and Berezinskii-Kosterlitz-Thouless transition of a spin-orbit-coupled Fulde-Ferrell superfluid

DOE PAGES

Cao, Ye; Liu, Xia -Ji; He, Lianyi; ...

2015-02-09

We theoretically investigate the superfluid density and Berezinskii-Kosterlitz-Thouless (BKT) transition of a two-dimensional Rashba spin-orbit-coupled atomic Fermi gas with both in-plane and out-of-plane Zeeman fields. It was recently predicted that, by tuning the two Zeeman fields, the system may exhibit different exotic Fulde-Ferrell (FF) superfluid phases, including the gapped FF, gapless FF, gapless topological FF, and gapped topological FF states. Due to the FF paring, we show that the superfluid density (tensor) of the system becomes anisotropic. When an in-plane Zeeman field is applied along the x direction, the tensor component along the y direction n s,yy is generally largermore » than n s,xx in most parameter space. At zero temperature, there is always a discontinuity jump in n s,xx as the system evolves from a gapped FF into a gapless FF state. With increasing temperature, such a jump is gradually washed out. The critical BKT temperature has been calculated as functions of the spin-orbit-coupling strength, interatomic interaction strength, and in-plane and out-of-plane Zeeman fields. We predict that the novel FF superfluid phases have a significant critical BKT temperature, typically at the order of 0.1T F, where T F is the Fermi degenerate temperature. Furthermore, their observation is within the reach of current experimental techniques in cold-atom laboratories.« less

Study of MoNbO(y) (y = 2-5) anion and neutral clusters using photoelectron spectroscopy and density functional theory calculations: impact of spin contamination on single point calculations.

PubMed

Waller, Sarah E; Mann, Jennifer E; Rothgeb, David W; Jarrold, Caroline C

2012-10-04

Results of a study combining anion photoelectron spectroscopy and density functional theory calculations on the heteronuclear MoNbO(y)(-) (y = 2-5) transition metal suboxide cluster series are reported and analyzed. The photoelectron spectra, which exhibit broad electronic bands with partially resolved vibrational structure, were compared to spectral simulations generated from calculated spectroscopic parameters for all computationally determined energetically competitive structures. Although computational results on the less oxidized clusters could not be satisfactorily reconciled with experimental spectra, possibly because of heavy spin contamination found in a large portion of the computational results, the results suggest that (1) neutral cluster electron affinity is a strong indicator of whether O-atoms are bound in M-O-M bridge positions or M═O terminal positions, (2) MoNbO(y) anions and neutrals have structures that can be described as intermediate with respect to the unary (homonuclear) Mo(2)O(y) and Nb(2)O(y) clusters, and (3) structures in which O-atoms preferentially bind to the Nb center are slightly more stable than alternative structures. Several challenges associated with the calculations are considered, including spin contamination, which appears to cause spurious single point calculations used to determine vertical detachment energies.

Spin Filtering in Storage Rings

NASA Astrophysics Data System (ADS)

Nikolaev, N. N.; Pavlov, F. F.

The spin filtering in storage rings is based on a multiple passage of a stored beam through a polarized internal gas target. Apart from the polarization by the spin-dependent transmission, a unique geometrical feature of interaction with the target in such a filtering process, pointed out by H.O. Meyer,1 is a scattering of stored particles within the beam. A rotation of the spin in the scattering process affects the polarization buildup. We derive here a quantum-mechanical evolution equation for the spin-density matrix of a stored beam which incorporates the scattering within the beam. We show how the interplay of the transmission and scattering within the beam changes from polarized electrons to polarized protons in the atomic target. After discussions of the FILTEX results on the filtering of stored protons,2 we comment on the strategy of spin filtering of antiprotons for the PAX experiment at GSI FAIR.3.

Observation of Spin Polarons in a Tunable Fermi Liquid of Ultracold Atoms

NASA Astrophysics Data System (ADS)

Zwierlein, Martin

2009-05-01

We have observed spin polarons, dressed spin down impurities in a spin up Fermi sea of ultracold atoms via tomographic RF spectroscopy. Feshbach resonances allow to freely tune the interactions between the two spin states involved. A single spin down atom immersed in a Fermi sea of spin up atoms can do one of two things: For strong attraction, it can form a molecule with exactly one spin up partner, but for weaker interaction it will spread its attraction and surround itself with a collection of majority atoms. This spin down atom dressed with a spin up cloud constitutes the spin- or Fermi polaron. We have observed a striking spectroscopic signature of this quasi-particle for various interaction strengths, a narrow peak in the spin down spectrum that emerges above a broad background. The spectra allow us to directly measure the polaron energy and the quasi-particle residue Z. The polarons are found to be only weakly interacting with each other, and can thus be identified with the quasi-particles of Landau's Fermi liquid theory. At a critical interaction strength, we observe a transition from spin one-half polarons to spin zero molecules. At this point the Fermi liquid undergoes a phase transition into a superfluid Bose liquid.

Characterization of the isolated [Co3Ni (EtOH )] + cluster by IR spectroscopy and spin-dynamics calculations

NASA Astrophysics Data System (ADS)

Dutta, D.; Becherer, M.; Bellaire, D.; Dietrich, F.; Gerhards, M.; Lefkidis, G.; Hübner, W.

2018-06-01

We experimentally and theoretically study the geometry, as well as the electronic and vibrational properties, of the heterotetranuclear magnetic cluster [Co3Ni (EtOH )] +, which is prepared in the gas phase with molecular beam expansion. We characterize the cluster and identify possible isomers through the comparison of experimentally observed infrared spectra with state-of-the-art quantum chemistry calculations, more specifically by focusing on the OH stretching frequency. Furthermore, we suggest ultrafast, laser-induced, local spin-flip scenarios on every Co atom, and report a cooperative effect, in which the spin density is localized on one Co atom, gets transiently transferred to another, and then bounces back pointing in the opposite direction. Finally, we predict a tolerance of the suggested scenarios with respect to the laser detuning of about 20 meV, which lies within an experimentally applicable range. Our joint investigation is an additional step toward the implementation of laser-controlled nanospintronic devices.

Spin asymmetric band gap opening in graphene by Fe adsorption

NASA Astrophysics Data System (ADS)

del Castillo, E.; Cargnoni, F.; Achilli, S.; Tantardini, G. F.; Trioni, M. I.

2015-04-01

The adsorption of Fe atom on graphene is studied by first-principles Density Functional Theory. The structural, electronic, and magnetic properties are analyzed at different coverages, all preserving C6v symmetry for the Fe adatom. We observed that binding energies, magnetic moments, and adsorption distances rapidly converge as the size of the supercell increases. Among the considered supercells, those constituted by 3n graphene unit cells show a very peculiar behavior: the adsorption of a Fe atom induces the opening of a spin-dependent gap in the band structure. In particular, the gap amounts to tenths of eV in the majority spin component, while in the minority one it has a width of about 1 eV for the 3 × 3 supercell and remains significant even at very low coverages (0.25 eV for θ ≃ 2%). The charge redistribution upon Fe adsorption has also been analyzed according to state of the art formalisms indicating an appreciable charge transfer from Fe to the graphene layer.

Revealing the correlation between real-space structure and chiral magnetic order at the atomic scale

NASA Astrophysics Data System (ADS)

Hauptmann, Nadine; Dupé, Melanie; Hung, Tzu-Chao; Lemmens, Alexander K.; Wegner, Daniel; Dupé, Bertrand; Khajetoorians, Alexander A.

2018-03-01

We image simultaneously the geometric, the electronic, and the magnetic structures of a buckled iron bilayer film that exhibits chiral magnetic order. We achieve this by combining spin-polarized scanning tunneling microscopy and magnetic exchange force microscopy (SPEX) to independently characterize the geometric as well as the electronic and magnetic structures of nonflat surfaces. This new SPEX imaging technique reveals the geometric height corrugation of the reconstruction lines resulting from strong strain relaxation in the bilayer, enabling the decomposition of the real-space from the electronic structure at the atomic level and the correlation with the resultant spin-spiral ground state. By additionally utilizing adatom manipulation, we reveal the chiral magnetic ground state of portions of the unit cell that were not previously imaged with spin-polarized scanning tunneling microscopy alone. Using density functional theory, we investigate the structural and electronic properties of the reconstructed bilayer and identify the favorable stoichiometry regime in agreement with our experimental result.

Fully relativistic pseudopotential formalism under an atomic orbital basis: spin-orbit splittings and magnetic anisotropies.

PubMed

Cuadrado, R; Cerdá, J I

2012-02-29

We present an efficient implementation of the spin-orbit coupling within the density functional theory based SIESTA code (2002 J. Phys.: Condens. Matter 14 2745) using the fully relativistic and totally separable pseudopotential formalism of Hemstreet et al (1993 Phys. Rev. B 47 4238). First, we obtain the spin-orbit splittings for several systems ranging from isolated atoms to bulk metals and semiconductors as well as the Au(111) surface state. Next, and after extensive tests on the accuracy of the formalism, we also demonstrate its capability to yield reliable values for the magnetic anisotropy energy in magnetic systems. In particular, we focus on the L1(0) binary alloys and on two large molecules: Mn(6)O(2)(H -sao)(6)(O(2)CH)(2)(CH(3)OH)(4) and Co(4)(hmp)(4)(CH(3)OH)(4)Cl(4). In all cases our calculated anisotropies are in good agreement with those obtained with full-potential methods, despite the latter being, in general, computationally more demanding.

Practical method for transversely measuring the spin polarization of optically pumped alkali atoms

NASA Astrophysics Data System (ADS)

Ding, Zhichao; Yuan, Jie; Long, Xingwu

2018-06-01

A practical method to measure the spin polarization of optically pumped alkali atoms is demonstrated. In order to realize transverse measurement, the transverse spin component of spin-polarized alkali atoms is created by a rotating exciting magnetic field, and detected using the optical rotation of a near-resonant probe beam for realizing a high detection sensitivity. The dependency of the optical rotation on the spin polarization of 133Cs atoms is derived theoretically and verified experimentally. By changing the direction of the rotating magnetic field, we realize the transverse measurement of the spin polarization of 133Cs atoms in either ground-state hyperfine level.

First-principles study on half-metallic ferromagnetic properties of Zn1- x V x Se ternary alloys

NASA Astrophysics Data System (ADS)

Khatta, Swati; Tripathi, S. K.; Prakash, Satya

2017-09-01

The spin-polarised density functional theory along with self-consistent plane-wave pseudopotential is used to investigate the half-metallic ferromagnetic properties of ternary alloys Zn1- x V x Se. The generalized gradient approximation is used for exchange-correlation potential. The equilibrium lattice constants, bulk modulus, and its derivatives are calculated. The calculated spin-polarised energy-band structures reveal that these alloys are half-metallic for x = 0.375 and 0.50 and nearly half-metallic for other values of x. The estimated direct and indirect bandgaps may be useful for the magneto-optical absorption experiments. It is found that there is strong Zn 4s, Se 4p, and V 3d orbital hybridization in the conduction bands of both the spins, while Se 4p and V 3d orbital hybridization predominates in the valence bands of both the spins. The s, p-d, and p-d orbital hybridization reduces the local magnetic moment of V atoms and small local magnetic moments are produced on Zn and Se atoms which get coupled with V atoms in ferromagnetic and antiferromagnetic phases, respectively. The conduction and valence-band-edge splittings and exchange constants predict the ferromagnetism in these alloys. The conduction band-impurity (s and p-d) exchange interaction is more significant for ferromagnetism in these alloys than the valence band-impurity (p-d) exchange interaction.

The structural, electronic, magnetic, and mechanical properties of perovskite oxides PbM1/2Nb1/2O3 (M = Fe, Co and Ni)

NASA Astrophysics Data System (ADS)

Erkisi, A.; Surucu, G.; Deligoz, E.

2018-03-01

In this study, the structural, electronic, magnetic, and mechanical properties of perovskite oxides PbM1/2Nb1/2O3 (M = Fe, Co and Ni) are investigated. The systems are treated in ferromagnetic order. The calculations are carried out in the framework of density functional theory (DFT) within the plane-wave pseudopotential method. The exchange-correlation potential is approximated by generalized-gradient spin approach (GGA). The intra-atomic Coulomb repulsion is also taken into account in calculations (GGA + U). We have considered two generalized-gradient spin approximation functionals, which are Perdew-Burke-Ernzerhof (PBE) and PBE for solids (PBEsol) for structural parameter calculations when it included Hubbard potential. Although the spin-polarized electronic band structures of PbCo1/2Nb1/2O3 and PbNi1/2Nb1/2O3 systems exhibit metallic property in ferromagnetic phase, a bandgap is observed in spin-down states of PbFe1/2Nb1/2O3 resulting in half-metallic behavior. The main reason for this behavior is attributed to the hybridization between d-states of transition metal atoms and p-states of oxygen atoms. The stability mechanically and the calculated mechanical properties by using elastic constants show that these compounds are mechanically stable in tetragonal phase and have anisotropic character mechanically.

Epitaxial strain-mediated spin-state transitions: can we switch off magnetism?

NASA Astrophysics Data System (ADS)

Rondinelli, James; Spaldin, Nicola

2008-03-01

We use first-principles density functional theory calculations to explore spin-state transitions in epitaxially strained LaCoO3. While high-spin to low-spin state transitions in minerals are common in geophysics, where pressures can reach over 200 GPa, we explore whether heteroepitaxial strain can achieve similar transitions with moderate strain in thin films. LaCoO3 is known to undergo a low-spin (S=0, t2g^6eg^0) to intermediate-spin (S=1, t2g^5eg^1) or high-spin (S=2, t2g^4eg^2) state transition with increasing temperature, and thus makes it a promising candidate material for strain-mediated spin transitions. Here we discuss the physics of the low-spin transition and changes in the electronic structure of LaCoO3, most notably, the metal-insulator transition that accompanies the spin-state transitions with epitaxial strain. As thin film growth techniques continue to reach atomic-level precision, we suggest this is another approach for controlling magnetism in complex oxide heterostructures.

Crystallographic, magnetic, and electronic structures of ferromagnetic shape memory alloys Ni2XGa (X=Mn,Fe,Co) from first-principles calculations

NASA Astrophysics Data System (ADS)

Bai, J.; Raulot, J. M.; Zhang, Y. D.; Esling, C.; Zhao, X.; Zuo, L.

2011-01-01

The crystallographic, magnetic and electronic structures of the ferromagnetic shape memory alloys Ni2XGa (X=Mn, Fe, and Co), are systematically investigated by means of the first-principles calculations within the framework of density functional theory using the VIENNA AB INITIO SOFTWARE PACKAGE. The lattice parameters of both austenitic and martensitic phases in Ni2MnGa have been calculated. The formation energies of the cubic phase of Ni2XGa are estimated, and show a destabilization tendency if Mn atom is substituted by Fe or Co. From Ni2MnGa to Ni2CoGa, the down spin total density of states (DOS) at Fermi level is gradually increasing, whereas that of the up spin part remains almost unchanged. This is the main origin of the difference of the magnetic moment in these alloys. The partial DOS is dominated by the Ni and Mn 3d states in the bonding region below EF. There are two bond types existing in Ni2XGa: one is between neighboring Ni atoms in Ni2MnGa; the other is between Ni and X atoms in Ni2FeGa and Ni2CoGa alloys.

Manipulation of perpendicular magnetic anisotropy of single Fe atom adsorbed graphene via MgO(1 1 1) substrate

NASA Astrophysics Data System (ADS)

Fu, Mingming; Tang, Weiqing; Wu, Yaping; Ke, Congming; Guo, Fei; Zhang, Chunmiao; Yang, Weihuang; Wu, Zhiming; Kang, Junyong

2018-05-01

Perpendicular magnetic anisotropy is significantly important for realizing a long-term retention of information for spintronics devices. Inspired by 2D graphene with its high charge carrier mobility and long spin diffusion length, we report a first-principles design framework on perpendicular magnetic anisotropy engineering of a Fe atom adsorbed graphene by employing a O-terminated MgO (1 1 1) substrate. Determined by the adsorption sites of the Fe atom, a tunable magnetic anisotropy is realized in Fe/graphene/MgO (1 1 1) structure, with the magnetic anisotropy energy of  ‑0.48 meV and 0.23 meV, respectively, corresponding to the in-plane and out of plane easy magnetizations. Total density of states suggest a half-metallicity with a 100% spin polarization in the system. Decomposed densities of Fe-3d states reveal the orbital contributions to the magnetic anisotropy for different Fe adsorption sites. Bonding interaction and charge redistribution regulated by MgO substrate are found responsible for the novel perpendicular magnetic anisotropy engineering in the system. The effective manipulation of perpendicular magnetic anisotropy in present work offers some references for the design and construction of 2D spintronics devices.

Strain controlled ferromagnetic-ferrimagnetic transition and vacancy formation energy of defective graphene.

PubMed

Zhang, Yajun; Sahoo, Mpk; Wang, Jie

2016-09-23

Single vacancy (SV)-induced magnetism in graphene has attracted much attention motivated by its potential in achieving new functionalities. However, a much higher vacancy formation energy limits its direct application in electronic devices and the dependency of spin interaction on the strain is unclear. Here, through first-principles density-functional theory calculations, we investigate the possibility of strain engineering towards lowering vacancy formation energy and inducing new magnetic states in defective graphene. It is found that the SV-graphene undergoes a phase transition from an initial ferromagnetic state to a ferrimagnetic state under a biaxial tensile strain. At the same time, the biaxial tensile strain significantly lowers the vacancy formation energy. The charge density, density of states and band theory successfully identify the origin and underlying physics of the transition. The predicted magnetic phase transition is attributed to the strain driven spin flipping at the C-atoms nearest to the SV-site. The magnetic semiconducting graphene induced by defect and strain engineering suggests an effective way to modulate both spin and electronic degrees of freedom in future spintronic devices.

Synergistic effects of Lewis bases and substituents on the electronic structure and reactivity of boryl radicals.

PubMed

Lu, Dongmei; Wu, Chao; Li, Pengfei

2014-02-03

Boryl radicals have the potential for the development of new molecular entities and for application in new radical reactions. However, the effects of the substituents and coordinating Lewis bases on the reactivity of boryl radicals are not fully understood. By using first-principles methods, we investigated the spin-density distribution and reactivity of a series of boryl radicals with various substituents and Lewis bases. The substituents, along with the Lewis bases, only affect the radical reactivity when an unpaired electron is in the boron pz orbital, that is, for three-coordinate radicals. We found evidence of synergistic effects between the substituents and the Lewis bases that can substantially broaden the tunability of the reactivity of the boryl radicals. Among Lewis bases, pyridine and imidazol-2-ylidene show a similar capacity for stabilization by delocalizing the spin density. Electron-donating substituents, such as nitrogen, more efficiently stabilize boryl radicals than oxygen and carbon atoms. The reactivity of a boryl radical is always boron based, irrespective of the spin density on boron. Copyright © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Nuclear spin polarized H and D by means of spin-exchange optical pumping

NASA Astrophysics Data System (ADS)

Stenger, Jörn; Grosshauser, Carsten; Kilian, Wolfgang; Nagengast, Wolfgang; Ranzenberger, Bernd; Rith, Klaus; Schmidt, Frank

1998-01-01

Optically pumped spin-exchange sources for polarized hydrogen and deuterium atoms have been demonstrated to yield high atomic flow and high electron spin polarization. For maximum nuclear polarization the source has to be operated in spin temperature equilibrium, which has already been demonstrated for hydrogen. In spin temperature equilibrium the nuclear spin polarization PI equals the electron spin polarization PS for hydrogen and is even larger than PS for deuterium. We discuss the general properties of spin temperature equilibrium for a sample of deuterium atoms. One result are the equations PI=4PS/(3+PS2) and Pzz=PSṡPI, where Pzz is the nuclear tensor polarization. Furthermore we demonstrate that the deuterium atoms from our source are in spin temperature equilibrium within the experimental accuracy.

The "Fermi hole" and the correlation introduced by the symmetrization or the anti-symmetrization of the wave function.

PubMed

Giner, Emmanuel; Tenti, Lorenzo; Angeli, Celestino; Malrieu, Jean-Paul

2016-09-28

The impact of the antisymmetrization is often addressed as a local property of the many-electron wave function, namely that the wave function should vanish when two electrons with parallel spins are in the same position in space. In this paper, we emphasize that this presentation is unduly restrictive: we illustrate the strong non-local character of the antisymmetrization principle, together with the fact that it is a matter of spin symmetry rather than spin parallelism. To this aim, we focus our attention on the simplest representation of various states of two-electron systems, both in atomic (helium atom) and molecular (H 2 and the π system of the ethylene molecule) cases. We discuss the non-local property of the nodal structure of some two-electron wave functions, both using analytical derivations and graphical representations of cuttings of the nodal hypersurfaces. The attention is then focussed on the impact of the antisymmetrization on the maxima of the two-body density, and we show that it introduces strong correlation effects (radial and/or angular) with a non-local character. These correlation effects are analyzed in terms of inflation and depletion zones, which are easily identifiable, thanks to the nodes of the orbitals composing the wave function. Also, we show that the correlation effects induced by the antisymmetrization occur also for anti-parallel spins since all M s components of a given spin state have the same N-body densities. Finally, we illustrate that these correlation effects occur also for the singlet states, but they have strictly opposite impacts: the inflation zones in the triplet become depletion zones in the singlet and vice versa.

Interdependence of spin structure, anion height and electronic structure of BaFe{sub 2}As{sub 2}

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sen, Smritijit, E-mail: smritijit.sen@gmail.com; Ghosh, Haranath, E-mail: hng@rrcat.gov.in; Homi Bhabha National Institute, Anushaktinagar, Mumbai, 400094

2016-05-06

Superconducting as well as other electronic properties of Fe-based superconductors are quite sensitive to the structural parameters specially, on anion height which is intimately related to z{sub As}, the fractional z co-ordinate of As atom. Due to presence of strong magnetic fluctuation in these Fe-based superconductors, optimized structural parameters (lattice parameters a, b, c) including z{sub As} using density functional theory (DFT) under generalized gradient approximation (GGA) does not match experimental values accurately. In this work, we show that the optimized value of z{sub As} is strongly influenced by the spin structures in the orthorhombic phase of BaFe{sub 2}As{sub 2}more » system. We take all possible spin structures for the orthorhombic BaFe{sub 2}As{sub 2} system and then optimize z{sub As}. Using these optimized structures we calculate electronic structures like density of states, band structures etc., for each spin configurations. From these studies we show that the electronic structure, orbital order which is responsible for structural as well as related to nematic transition, are significantly influenced by the spin structures.« less

Spin-resolved band structure of a densely packed Pb monolayer on Si(111)

NASA Astrophysics Data System (ADS)

Brand, C.; Muff, S.; Fanciulli, M.; Pfnür, H.; Tringides, M. C.; Dil, J. H.; Tegenkamp, C.

2017-07-01

Monolayer structures of Pb on Si(111) attracted recently considerable interest as superconductivity was found in these truly two-dimensional (2D) structures. In this study, we analyzed the electronic surface band structure of the so-called striped incommensurate Pb phase with 4/3 ML coverage by means of spin-resolved photoemission spectroscopy. Our results fully agree with density functional theory calculations done by Ren et al. [Phys. Rev. B 94, 075436 (2016), 10.1103/PhysRevB.94.075436]. We observe a local Zeeman-type splitting of a fully occupied and spin-polarized surface band at the K¯√{3} points. The growth of this densely packed Pb structure results in the formation of imbalanced rotational domains, which triggered the detection of C3 v symmetry forbidden spin components for surface states around the Fermi energy. Moreover, the Fermi surface of the metallic surface state of this phase is Rashba spin split and revealed a pronounced warping. However, the 2D nesting vectors are incommensurate with the atomic structure, thus keeping this system rather immune against charge density wave formation and possibly enabling a superconducting behavior.

From The Cover: The X3LYP extended density functional for accurate descriptions of nonbond interactions, spin states, and thermochemical properties.

PubMed

Xu, Xin; Goddard, William A

2004-03-02

We derive the form for an exact exchange energy density for a density decaying with Gaussian-like behavior at long range. Based on this, we develop the X3LYP (extended hybrid functional combined with Lee-Yang-Parr correlation functional) extended functional for density functional theory to significantly improve the accuracy for hydrogen-bonded and van der Waals complexes while also improving the accuracy in heats of formation, ionization potentials, electron affinities, and total atomic energies [over the most popular and accurate method, B3LYP (Becke three-parameter hybrid functional combined with Lee-Yang-Parr correlation functional)]. X3LYP also leads to a good description of dipole moments, polarizabilities, and accurate excitation energies from s to d orbitals for transition metal atoms and ions. We suggest that X3LYP will be useful for predicting ligand binding in proteins and DNA.

From The Cover: The X3LYP extended density functional for accurate descriptions of nonbond interactions, spin states, and thermochemical properties

NASA Astrophysics Data System (ADS)

Xu, Xin; Goddard, William A., III

2004-03-01

We derive the form for an exact exchange energy density for a density decaying with Gaussian-like behavior at long range. Based on this, we develop the X3LYP (extended hybrid functional combined with Lee-Yang-Parr correlation functional) extended functional for density functional theory to significantly improve the accuracy for hydrogen-bonded and van der Waals complexes while also improving the accuracy in heats of formation, ionization potentials, electron affinities, and total atomic energies [over the most popular and accurate method, B3LYP (Becke three-parameter hybrid functional combined with Lee-Yang-Parr correlation functional)]. X3LYP also leads to a good description of dipole moments, polarizabilities, and accurate excitation energies from s to d orbitals for transition metal atoms and ions. We suggest that X3LYP will be useful for predicting ligand binding in proteins and DNA.

The X3LYP extended density functional for accurate descriptions of nonbond interactions, spin states, and thermochemical properties

PubMed Central

Xu, Xin; Goddard, William A.

2004-01-01

We derive the form for an exact exchange energy density for a density decaying with Gaussian-like behavior at long range. Based on this, we develop the X3LYP (extended hybrid functional combined with Lee–Yang–Parr correlation functional) extended functional for density functional theory to significantly improve the accuracy for hydrogen-bonded and van der Waals complexes while also improving the accuracy in heats of formation, ionization potentials, electron affinities, and total atomic energies [over the most popular and accurate method, B3LYP (Becke three-parameter hybrid functional combined with Lee–Yang–Parr correlation functional)]. X3LYP also leads to a good description of dipole moments, polarizabilities, and accurate excitation energies from s to d orbitals for transition metal atoms and ions. We suggest that X3LYP will be useful for predicting ligand binding in proteins and DNA. PMID:14981235

Spin-split silicon states at step edges of Si(553)-Au

NASA Astrophysics Data System (ADS)

Biedermann, K.; Regensburger, S.; Fauster, Th.; Himpsel, F. J.; Erwin, S. C.

2012-06-01

The quasi-one-dimensional Si(553)-Au surface is investigated with time-resolved two-photon photoemission and laser-based photoemission. Several occupied and unoccupied states inside and outside the bulk band gap of silicon were found near the center of the surface Brillouin zone. A nondispersing unoccupied state 0.62 eV above the Fermi level with a lifetime of 125 fs matches the spin-split silicon step-edge state predicted by density functional theory calculations. Two occupied bands can be associated with the bands calculated for nonpolarized step-edge atoms.

Evaluating and interpreting the chemical relevance of the linear response kernel for atoms II: open shell.

PubMed

Boisdenghien, Zino; Fias, Stijn; Van Alsenoy, Christian; De Proft, Frank; Geerlings, Paul

2014-07-28

Most of the work done on the linear response kernel χ(r,r') has focussed on its atom-atom condensed form χAB. Our previous work [Boisdenghien et al., J. Chem. Theory Comput., 2013, 9, 1007] was the first effort to truly focus on the non-condensed form of this function for closed (sub)shell atoms in a systematic fashion. In this work, we extend our method to the open shell case. To simplify the plotting of our results, we average our results to a symmetrical quantity χ(r,r'). This allows us to plot the linear response kernel for all elements up to and including argon and to investigate the periodicity throughout the first three rows in the periodic table and in the different representations of χ(r,r'). Within the context of Spin Polarized Conceptual Density Functional Theory, the first two-dimensional plots of spin polarized linear response functions are presented and commented on for some selected cases on the basis of the atomic ground state electronic configurations. Using the relation between the linear response kernel and the polarizability we compare the values of the polarizability tensor calculated using our method to high-level values.

A simple scheme for magnetic balance in four-component relativistic Kohn-Sham calculations of nuclear magnetic resonance shielding constants in a Gaussian basis.

PubMed

Olejniczak, Małgorzata; Bast, Radovan; Saue, Trond; Pecul, Magdalena

2012-01-07

We report the implementation of nuclear magnetic resonance (NMR) shielding tensors within the four-component relativistic Kohn-Sham density functional theory including non-collinear spin magnetization and employing London atomic orbitals to ensure gauge origin independent results, together with a new and efficient scheme for assuring correct balance between the large and small components of a molecular four-component spinor in the presence of an external magnetic field (simple magnetic balance). To test our formalism we have carried out calculations of NMR shielding tensors for the HX series (X = F, Cl, Br, I, At), the Xe atom, and the Xe dimer. The advantage of simple magnetic balance scheme combined with the use of London atomic orbitals is the fast convergence of results (when compared with restricted kinetic balance) and elimination of linear dependencies in the basis set (when compared to unrestricted kinetic balance). The effect of including spin magnetization in the description of NMR shielding tensor has been found important for hydrogen atoms in heavy HX molecules, causing an increase of isotropic values of 10%, but negligible for heavy atoms.

Transfer of Orbital and Spin angular momentum from non-paraxial optical vortex to atomic BEC

NASA Astrophysics Data System (ADS)

Bhowmik, Anal; Mondal, Pradip Kumar; Majumder, Sonjoy; Deb, Bimalendu

2017-04-01

Allen and co-workers first brought up the realization that optical vortex can carry well defined orbital angular momentum (OAM) associated with its spatial mode. Spin angular momentum (SAM) of the light, associated with the polarization, interacts with the internal electronic motion of the atom. The exchange of orbital angular momentum (OAM) between optical vortex and the center-of-mass (CM) motion of an atom or molecule is well known in paraxial approximation. We show that, how the total angular momentum (TAM) of non-paraxial optical vortex is shared with atom, in terms of OAM and SAM. Both the angular momenta are now possible to be transferred to the internal electronic and external CM motion of atom. Here we have studied how the Rabi frequencies of the excitations of two-photon Raman transitions with respect to focusing angles. Also, we investigate the properties of the vortex superposed state for a Bose-Einstein condensate condensate by a single non-paraxial vortex beam. The density distribution of the vortex-antivortex superposed state has a petal structure which is determined by the quantum circulations and proportion of the vortex and antivortex.

Effect of the interfacial O and Mg vacancies on electronic structure and transport properties of the FeRh/MgO/FeRh (0 0 1) magnetic tunnel junction: DFT calculations

NASA Astrophysics Data System (ADS)

Sakhraoui, T.; Said, M.

2017-12-01

The electronic, magnetic and transport properties of oxygen or magnesium vacancies at the FeRh/MgO/FeRh (0 0 1) magnetic tunnel junction are studied within first principles. Configurations with one O or Mg vacancy per C(2 × 2) surface unit cell, which is located in the MgO interfacial layers, are investigated. We observed that the O and Mg vacancies defect have a very little influence on the magnetic state of the spacer. Very interestingly, the Fe atoms exhibit an enhanced magnetic moment in the case of Mg-vacancy, this latter was found to decrease in the case of O-vacancy. The variations in the spin polarization and magnetic moment values for Fe and Rh atoms at the interface were found to be larger in presence of Mg vacancy. An analysis of the charge densities of our systems was also performed; large variations in the Mg-vacancy system were observed. This affects more the t2g states of the interfacial Fe atom. Moreover, we present an ab initio calculated transmission and I-V characteristics for FeRh/MgO/FeRh (0 0 1) magnetic tunnel junction and we compare results to those of O and Mg-vacancy at the interface using the TRANSIESTA code, which combines the DFT electronic structure calculations with the non-equilibrium Green function formalism (NEGF) for transport properties. The results show that the zero-bias minority spin transmission is much larger than the majority spin transmission for all structures. In all systems and for all magnetic configurations, minority spin currents are higher than majority spin ones, this means that transport properties are, mainly, determined by minority spin channel.

A Two-Dimensional Manganese Gallium Nitride Surface Structure Showing Ferromagnetism at Room Temperature.

PubMed

Ma, Yingqiao; Chinchore, Abhijit V; Smith, Arthur R; Barral, María Andrea; Ferrari, Valeria

2018-01-10

Practical applications of semiconductor spintronic devices necessitate ferromagnetic behavior at or above room temperature. In this paper, we demonstrate a two-dimensional manganese gallium nitride surface structure (MnGaN-2D) which is atomically thin and shows ferromagnetic domain structure at room temperature as measured by spin-resolved scanning tunneling microscopy and spectroscopy. Application of small magnetic fields proves that the observed magnetic domains follow a hysteretic behavior. Two initially oppositely oriented MnGaN-2D domains are rotated into alignment with only 120 mT and remain mostly in alignment at remanence. The measurements are further supported by first-principles theoretical calculations which reveal highly spin-polarized and spin-split surface states with spin polarization of up to 95% for manganese local density of states.

Non-perturbative calculation of orbital and spin effects in molecules subject to non-uniform magnetic fields

NASA Astrophysics Data System (ADS)

Sen, Sangita; Tellgren, Erik I.

2018-05-01

External non-uniform magnetic fields acting on molecules induce non-collinear spin densities and spin-symmetry breaking. This necessitates a general two-component Pauli spinor representation. In this paper, we report the implementation of a general Hartree-Fock method, without any spin constraints, for non-perturbative calculations with finite non-uniform fields. London atomic orbitals are used to ensure faster basis convergence as well as invariance under constant gauge shifts of the magnetic vector potential. The implementation has been applied to investigate the joint orbital and spin response to a field gradient—quantified through the anapole moments—of a set of small molecules. The relative contributions of orbital and spin-Zeeman interaction terms have been studied both theoretically and computationally. Spin effects are stronger and show a general paramagnetic behavior for closed shell molecules while orbital effects can have either direction. Basis set convergence and size effects of anapole susceptibility tensors have been reported. The relation of the mixed anapole susceptibility tensor to chirality is also demonstrated.

Spin-filter spin valves with nano-oxide layers for high density recording heads

NASA Astrophysics Data System (ADS)

Al-Jibouri, Abdul; Hoban, M.; Lu, Z.; Pan, G.

2002-05-01

A new spin-filter spin valve with nano-oxide specular layers with structure of Ta/NiFe/IrMn/CoFe/NOL1/CoFe/Cu/CoFetfl/CutCu/NOL2/Ta was deposited using a Nordiko 9606 physical vapor deposition system. The data clearly show that the magnetoresistive (MR) ratio has been significantly improved for spin valves with thinner free layers. The MR ratio remains larger than 12% even when the CoFe free layer is as thin as 1 nm. An optimized MR ratio of ˜15% was obtained when tfl was about 1.2 nm and tCu about 1.5 nm, and was a result of the balance between the increase in the electron mean free path difference and current shunting through the conducting layer. It is also found that the Cu enhancing layer can improve soft magnetic properties of the CoFe free layer due to the low atomic intermixing observed between Co and Cu. The CoFe free layer of 1-4 nm exhibited coercivity of ˜3 Oe after annealing in a static magnetic field. This kind of spin valve with a very thin soft CoFe free layer is particularly attractive for ultra high density read head applications.

Spin-orbit coupling effect on structural and magnetic properties of ConRh13-n (n = 0-13) clusters

NASA Astrophysics Data System (ADS)

Bai, Xi; Lv, Jin; Zhang, Fu-Qiang; Jia, Jian-Feng; Wu, Hai-Shun

2018-04-01

The effect of spin-orbit interaction on the structures and magnetism of ConRh13-n (n = 0-13) clusters have been systematically investigated by using the spin-orbit coupling (SOC) implementation of the density functional theory (DFT). The results calculated without SOC (NSOC) show that Rh13 prefers the double simple-cubic configuration, and icosahedron is the favorable structure for n = 1-9, while n ≥ 10, clusters favor the hexagonal bilayer structure. The inclusion of SOC in calculation does not change the geometries of clusters. Compared with that in NSOC calculation, although the binding energy per atom in clusters with same composition decreases in SOC calculation, the relative stability of clusters with different compositions does not change. An interesting result is that the spin moments of clusters for n = 1-9 are almost constant (21 μB). Spin-orbit interaction recovers orbital moment and its anisotropy by removing crystal-field effect in calculation. The destruction of bonding symmetry and relaxation of bonding account for high anisotropies of orbital moments in Co11Rh2 and CoRh12 clusters. With atomic composition (Co/Rh) around 4/9-5/8 and 9/4, the Co-Rh clusters exhibit high magnetic anisotropy energies.

Ab initio scanning tunneling spectroscopy simulation of graphene with metal adatoms: weak and strong coupling regimes

NASA Astrophysics Data System (ADS)

Kim, Gunn; Parq, Jae-Hyeon; Yu, Jaejun; Kwon, Young-Kyun; Kyung Hee University Collaboration; Seoul National University Collaboration

2011-03-01

Metal atoms on graphene, when ionized, can act as a point-charge impurity to probe a charge response of graphene with the Dirac cone band structure. To understand charge and spin polarization in graphene, we present scanning tunneling spectroscopy STS simulations based on density-functional theory calculations. We find that a Cs atom on graphene is fully ionized with a significant band-bending feature in the STS whereas the charge and magnetic states of Ba and La atoms on graphene appear to be complicated due to orbital hybridization and Coulomb interaction. By applying external electric field, we observe changes in charge donations and spin magnetic moments of the metal adsorbates on graphene. This work was supported by the National Research Foundation of Korea through the ARP (Grant No. R17-2008-033- 01000-0) (J.Y.) and the Basic Science Research Program through the NRF of Korea (Grant No. 2010-0007805) (G.K.).

A relativistic density functional study of the role of 5f electrons in atomic and molecular adsorptions on actinide surfaces

NASA Astrophysics Data System (ADS)

Huda, Muhammad Nurul

Atomic and molecular adsorptions of oxygen and hydrogen on actinide surfaces have been studied within the generalized gradient approximations to density functional theory (GGA-DFT). The primary goal of this work is to understand the details of the adsorption processes, such as chemisorption sites, energies, adsorption configurations and activation energies for dissociation of molecules; and the signature role of the plutonium 5f electrons. The localization of the 5f electrons remains one of central questions in actinides and one objective here is to understand the extent to which localizations plays a role in adsorption on actinide surfaces. We also investigated the magnetism of the plutonium surfaces, given the fact that magnetism in bulk plutonium is a highly controversial issue, and the surface magnetism of it is not a well explored territory. Both the non-spin-polarized and spin-polarized calculations have been performed to arrive at our conclusions. We have studied both the atomic and molecular hydrogen and oxygen adsorptions on plutonium (100) and (111) surfaces. We have also investigated the oxygen molecule adsorptions on uranium (100) surface. Comparing the adsorption on uranium and plutonium (100) surfaces, we have seen that O2 chemisorption energy for the most favorable adsorption site on uranium surface has higher chemisorption energy, 9.492 eV, than the corresponding plutonium site, 8.787 eV. Also degree of localization of 5f electrons is less for uranium surface. In almost all of the cases, the most favorable adsorption sites are found where the coordination numbers are higher. For example, we found center sites are the most favorable sites for atomic adsorptions. In general oxygen reacts more strongly with plutonium surface than hydrogen. We found that atomic oxygen adsorption energy on (100) surface is 3.613 eV more than that of the hydrogen adsorptions, considering only the most favorable site. This is also true for molecular adsorptions, as the oxygen molecules on both (100) and (111) plutonium surfaces dissociate almost spontaneously, whereas hydrogen needs some activation energy to dissociate. From spin-polarized calculations we found both (100) and (111) surfaces have the layer by layer alternating spin-magnetic behavior. In general adsorption of H2 and O2 do not change this behavior.

Effect of Hartree-Fock exact exchange on intramolecular magnetic coupling constants of organic diradicals

NASA Astrophysics Data System (ADS)

Cho, Daeheum; Ko, Kyoung Chul; Ikabata, Yasuhiro; Wakayama, Kazufumi; Yoshikawa, Takeshi; Nakai, Hiromi; Lee, Jin Yong

2015-01-01

The intramolecular magnetic coupling constant (J) of diradical systems linked with five- or six-membered aromatic rings was calculated to obtain the scaling factor (experimental J/calculated J ratio) for various density functional theory (DFT) functionals. Scaling factors of group A (PBE, TPSSh, B3LYP, B97-1, X3LYP, PBE0, and BH&HLYP) and B (M06-L, M06, M06-2X, and M06-HF) were shown to decrease as the amount of Hartree-Fock exact exchange (HFx) increases, in other words, overestimation of calculated J becomes more severe as the HFx increases. We further investigated the effect of HFx fraction of DFT functional on J value, spin contamination, and spin density distributions by comparing the B3LYP analogues containing different amount of HFx. It was revealed that spin contamination and spin densities at each atom increases as the HFx increases. Above all, newly developed BLYP-5 functional, which has 5% of HFx, was found to have the scaling factor of 1.029, indicating that calculated J values are very close to that of experimental values without scaling. BLYP-5 has potential to be utilized for accurate evaluation of intramolecular magnetic coupling constant (J) of diradicals linked by five- or six-membered aromatic ring couplers.

Effect of Hartree-Fock exact exchange on intramolecular magnetic coupling constants of organic diradicals.

PubMed

Cho, Daeheum; Ko, Kyoung Chul; Ikabata, Yasuhiro; Wakayama, Kazufumi; Yoshikawa, Takeshi; Nakai, Hiromi; Lee, Jin Yong

2015-01-14

The intramolecular magnetic coupling constant (J) of diradical systems linked with five- or six-membered aromatic rings was calculated to obtain the scaling factor (experimental J/calculated J ratio) for various density functional theory (DFT) functionals. Scaling factors of group A (PBE, TPSSh, B3LYP, B97-1, X3LYP, PBE0, and BH&HLYP) and B (M06-L, M06, M06-2X, and M06-HF) were shown to decrease as the amount of Hartree-Fock exact exchange (HFx) increases, in other words, overestimation of calculated J becomes more severe as the HFx increases. We further investigated the effect of HFx fraction of DFT functional on J value, spin contamination, and spin density distributions by comparing the B3LYP analogues containing different amount of HFx. It was revealed that spin contamination and spin densities at each atom increases as the HFx increases. Above all, newly developed BLYP-5 functional, which has 5% of HFx, was found to have the scaling factor of 1.029, indicating that calculated J values are very close to that of experimental values without scaling. BLYP-5 has potential to be utilized for accurate evaluation of intramolecular magnetic coupling constant (J) of diradicals linked by five- or six-membered aromatic ring couplers.

Electronic structure of PrBa2Cu3O7: A local-spin-density approximation with on-site Coulomb interaction

NASA Astrophysics Data System (ADS)

Biagini, M.; Calandra, C.; Ossicini, Stefano

1995-10-01

Electronic structure calculations based on the local-spin-density approximation (LSDA) fail to reproduce the antiferromagnetic ground state of PrBa2Cu3O7 (PBCO). We have performed linear muffin-tin orbital-atomic sphere approximation calculations, based on the local-spin-density approximation with on-site Coulomb correlation applied to Cu(1) and Cu(2) 3d states. We have found that inclusion of the on-site Coulomb interaction modifies qualitatively the electronic structure of PBCO with respect to the LSDA results, and gives Cu spin moments in good agreement with the experimental values. The Cu(2) upper Hubbard band lies about 1 eV above the Fermi energy, indicating a CuII oxidation state. On the other hand, the Cu(1) upper Hubbard band is located across the Fermi level, which implies an intermediate oxidation state for the Cu(1) ion, between CuI and CuII. The metallic character of the CuO chains is preserved, in agreement with optical reflectivity [K. Takenaka et al., Phys. Rev. B 46, 5833 (1992)] and positron annihilation experiments [L. Hoffmann et al., Phys. Rev. Lett. 71, 4047 (1993)]. These results support the view of an extrinsic origin of the insulating character of PrBa2Cu3O7.

Dynamical current-induced ferromagnetic and antiferromagnetic resonances

NASA Astrophysics Data System (ADS)

Guimarães, F. S. M.; Lounis, S.; Costa, A. T.; Muniz, R. B.

2015-12-01

We demonstrate that ferromagnetic and antiferromagnetic excitations can be triggered by the dynamical spin accumulations induced by the bulk and surface contributions of the spin Hall effect. Due to the spin-orbit interaction, a time-dependent spin density is generated by an oscillatory electric field applied parallel to the atomic planes of Fe/W(110) multilayers. For symmetric trilayers of Fe/W/Fe in which the Fe layers are ferromagnetically coupled, we demonstrate that only the collective out-of-phase precession mode is excited, while the uniform (in-phase) mode remains silent. When they are antiferromagnetically coupled, the oscillatory electric field sets the Fe magnetizations into elliptical precession motions with opposite angular velocities. The manipulation of different collective spin-wave dynamical modes through the engineering of the multilayers and their thicknesses may be used to develop ultrafast spintronics devices. Our work provides a general framework that probes the realistic responses of materials in the time or frequency domain.

A quantum spin-probe molecular microscope

NASA Astrophysics Data System (ADS)

Perunicic, V. S.; Hill, C. D.; Hall, L. T.; Hollenberg, L. C. L.

2016-10-01

Imaging the atomic structure of a single biomolecule is an important challenge in the physical biosciences. Whilst existing techniques all rely on averaging over large ensembles of molecules, the single-molecule realm remains unsolved. Here we present a protocol for 3D magnetic resonance imaging of a single molecule using a quantum spin probe acting simultaneously as the magnetic resonance sensor and source of magnetic field gradient. Signals corresponding to specific regions of the molecule's nuclear spin density are encoded on the quantum state of the probe, which is used to produce a 3D image of the molecular structure. Quantum simulations of the protocol applied to the rapamycin molecule (C51H79NO13) show that the hydrogen and carbon substructure can be imaged at the angstrom level using current spin-probe technology. With prospects for scaling to large molecules and/or fast dynamic conformation mapping using spin labels, this method provides a realistic pathway for single-molecule microscopy.

Enhanced quantum spin fluctuations in a binary Bose-Einstein condensate

NASA Astrophysics Data System (ADS)

Bisset, R. N.; Kevrekidis, P. G.; Ticknor, C.

2018-02-01

For quantum fluids, the role of quantum fluctuations may be significant in several regimes such as when the dimensionality is low, the density is high, the interactions are strong, or for low particle numbers. In this paper, we propose a fundamentally different regime for enhanced quantum fluctuations without being restricted by any of the above conditions. Instead, our scheme relies on the engineering of an effective attractive interaction in a dilute, two-component Bose-Einstein condensate (BEC) consisting of thousands of atoms. In such a regime, the quantum spin fluctuations are significantly enhanced (atom bunching with respect to the noninteracting limit) since they act to reduce the interaction energy, a remarkable property given that spin fluctuations are normally suppressed (antibunching) at zero temperature. In contrast to the case of true attractive interactions, our approach is not vulnerable to BEC collapse. We numerically demonstrate that these quantum fluctuations are experimentally accessible by either spin or single-component Bragg spectroscopy, offering a useful platform on which to test beyond-mean-field theories. We also develop a variational model and use it to analytically predict the shift of the immiscibility critical point, finding good agreement with our numerics.

Concept for room temperature single-spin tunneling force microscopy with atomic spatial resolution

NASA Astrophysics Data System (ADS)

Payne, Adam

A study of a force detected single-spin magnetic resonance measurement concept with atomic spatial resolution is presented. The method is based upon electrostatic force detection of spin-selection rule controlled single electron tunneling between two electrically isolated paramagnetic states. Single-spin magnetic resonance detection is possible by measuring the force detected tunneling charge noise on and off spin resonance. Simulation results of this charge noise, based upon physical models of the tunneling and spin physics, are directly compared to measured atomic force microscopy (AFM) system noise. The results show that the approach could provide single-spin measurement of electrically isolated defect states with atomic spatial resolution at room temperature.

Atomic-resolution single-spin magnetic resonance detection concept based on tunneling force microscopy

NASA Astrophysics Data System (ADS)

Payne, A.; Ambal, K.; Boehme, C.; Williams, C. C.

2015-05-01

A study of a force detected single-spin magnetic resonance measurement concept with atomic spatial resolution is presented. The method is based upon electrostatic force detection of spin-selection rule controlled single-electron tunneling between two electrically isolated paramagnetic states. Single-spin magnetic resonance detection is possible by measuring the force detected tunneling charge noise on and off spin resonance. Simulation results of this charge noise, based upon physical models of the tunneling and spin physics, are directly compared to measured atomic force microscopy system noise. The results show that the approach could provide single-spin measurement of electrically isolated qubit states with atomic spatial resolution at room temperature.

An important rule for realizing metal → half-metal → semiconductor transition in single-molecule junctions

NASA Astrophysics Data System (ADS)

Zeng, Jing; Chen, Ke-Qiu; Long, Mengqiu

2017-06-01

Recently, Zhong et al (2015 Nano Lett. 15 8091) found that two additional hydrogen atoms can be adsorbed to the opposite aza-bridging nitrogen atoms of the manganese phthalocyanine (MnPc) macrocycle when exposed to H2. Thus the symmetry of the MnPc molecule is changed from 4-fold to 2-fold. Motivated by this recent experiment, we theoretically investigate a MnPc-based single-molecule junction in this work and propose a simple and reliable way to realize the transition of its electronic properties. On the basis of spin-polarized density-functional theory calculations combined with the Keldysh nonequilibrium Green’s technique, we find that the gradual hydrogenation in MnPc molecules gives rise to the changes of the hardness of the electron density and spin-selective orbital decoupling, which eventually leads to the realization of the first ever metal  →  half-metal  →  semiconductor transition behavior in single-molecule junctions. Analysis of molecular projected self-consistent Hamiltonian, Mulliken population, and local density of states also reveals an important rule for realizing this transition behavior. Our research confirms that the hydrogenation of MnPc molecules can realize various molecular functionalities in unitary material background.

Electronic properties of B and Al doped graphane: A hybrid density functional study

NASA Astrophysics Data System (ADS)

Mapasha, R. E.; Igumbor, E.; Andriambelaza, N. F.; Chetty, N.

2018-04-01

Using a hybrid density functional theory approach parametrized by Heyd, Scuseria and Ernzerhof (HSE06 hybrid functional), we study the energetics, structural and electronic properties of a graphane monolayer substitutionally doped with the B (BCH) and Al (AlCH) atoms. The BCH defect can be integrated within a graphane monolayer at a relative low formation energy, without major structural distortions and symmetry breaking. The AlCH defect relaxes outward of the monolayer and breaks the symmetry. The density of states plots indicate that BCH doped graphane monolayer is a wide band gap semiconductor, whereas the AlCH defect introduces the spin dependent mid gap states at the vicinity of the Fermi level, revealing a metallic character with the pronounced magnetic features. We further examine the response of the Al dependent spin states on the multiple charge states doping. We find that the defect formation energy, structural and electronic properties can be altered via charge state modulation. The +1 charge doping opens an energy band gap of 1.75 eV. This value corresponds to the wavelength in the visible spectrum, suggesting an ideal material for solar cell absorbers. Our study fine tunes the graphane band gap through the foreign atom doping as well as via defect charge state modulation.

High resolution x-ray fluorescence spectroscopy - a new technique for site- and spin-selectivity

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wang, Xin

1996-12-01

X-ray spectroscopy has long been used to elucidate electronic and structural information of molecules. One of the weaknesses of x-ray absorption is its sensitivity to all of the atoms of a particular element in a sample. Through out this thesis, a new technique for enhancing the site- and spin-selectivity of the x-ray absorption has been developed. By high resolution fluorescence detection, the chemical sensitivity of K emission spectra can be used to identify oxidation and spin states; it can also be used to facilitate site-selective X-ray Absorption Near Edge Structure (XANES) and site-selective Extended X-ray Absorption Fine Structure (EXAFS). Themore » spin polarization in K fluorescence could be used to generate spin selective XANES or spin-polarized EXAFS, which provides a new measure of the spin density, or the nature of magnetic neighboring atoms. Finally, dramatic line-sharpening effects by the combination of absorption and emission processes allow observation of structure that is normally unobservable. All these unique characters can enormously simplify a complex x-ray spectrum. Applications of this novel technique have generated information from various transition-metal model compounds to metalloproteins. The absorption and emission spectra by high resolution fluorescence detection are interdependent. The ligand field multiplet model has been used for the analysis of K{alpha} and K{beta} emission spectra. First demonstration on different chemical states of Fe compounds has shown the applicability of site selectivity and spin polarization. Different interatomic distances of the same element in different chemical forms have been detected using site-selective EXAFS.« less

Sizable band gap in organometallic topological insulator

NASA Astrophysics Data System (ADS)

Derakhshan, V.; Ketabi, S. A.

2017-01-01

Based on first principle calculation when Ceperley-Alder and Perdew-Burke-Ernzerh type exchange-correlation energy functional were adopted to LSDA and GGA calculation, electronic properties of organometallic honeycomb lattice as a two-dimensional topological insulator was calculated. In the presence of spin-orbit interaction bulk band gap of organometallic lattice with heavy metals such as Au, Hg, Pt and Tl atoms were investigated. Our results show that the organometallic topological insulator which is made of Mercury atom shows the wide bulk band gap of about ∼120 meV. Moreover, by fitting the conduction and valence bands to the band-structure which are produced by Density Functional Theory, spin-orbit interaction parameters were extracted. Based on calculated parameters, gapless edge states within bulk insulating gap are indeed found for finite width strip of two-dimensional organometallic topological insulators.

Detection of Antiferromagnetic Correlations in the Fermi-Hubbard Model

NASA Astrophysics Data System (ADS)

Hulet, Randall

2014-05-01

The Hubbard model, consisting of a cubic lattice with on-site interactions and kinetic energy arising from tunneling to nearest neighbors is a ``standard model'' of strongly correlated many-body physics, and it may also contain the essential ingredients of high-temperature superconductivity. While the Hamiltonian has only two terms it cannot be numerically solved for arbitrary density of spin-1/2 fermions due to exponential growth in the basis size. At a density of one spin-1/2 particle per site, however, the Hubbard model is known to exhibit antiferromagnetism at temperatures below the Néel temperature TN, a property shared by most of the undoped parent compounds of high-Tc superconductors. The realization of antiferromagnetism in a 3D optical lattice with atomic fermions has been impeded by the inability to attain sufficiently low temperatures. We have developed a method to perform evaporative cooling in a 3D cubic lattice by compensating the confinement envelope of the infrared optical lattice beams with blue-detuned laser beams. Evaporation can be controlled by the intensity of these non-retroreflected compensating beams. We observe significantly lower temperatures of a two-spin component gas of 6Li atoms in the lattice using this method. The cooling enables us to detect the development of short-range antiferromagnetic correlations using spin-sensitive Bragg scattering of light. Comparison with quantum Monte Carlo constrains the temperature in the lattice to 2-3 TN. We will discuss the prospects of attaining even lower temperatures with this method. Supported by DARPA/ARO, ONR, and NSF.

Predicting Near Edge X-ray Absorption Spectra with the Spin-Free Exact-Two-Component Hamiltonian and Orthogonality Constrained Density Functional Theory.

PubMed

Verma, Prakash; Derricotte, Wallace D; Evangelista, Francesco A

2016-01-12

Orthogonality constrained density functional theory (OCDFT) provides near-edge X-ray absorption (NEXAS) spectra of first-row elements within one electronvolt from experimental values. However, with increasing atomic number, scalar relativistic effects become the dominant source of error in a nonrelativistic OCDFT treatment of core-valence excitations. In this work we report a novel implementation of the spin-free exact-two-component (X2C) one-electron treatment of scalar relativistic effects and its combination with a recently developed OCDFT approach to compute a manifold of core-valence excited states. The inclusion of scalar relativistic effects in OCDFT reduces the mean absolute error of second-row elements core-valence excitations from 10.3 to 2.3 eV. For all the excitations considered, the results from X2C calculations are also found to be in excellent agreement with those from low-order spin-free Douglas-Kroll-Hess relativistic Hamiltonians. The X2C-OCDFT NEXAS spectra of three organotitanium complexes (TiCl4, TiCpCl3, TiCp2Cl2) are in very good agreement with unshifted experimental results and show a maximum absolute error of 5-6 eV. In addition, a decomposition of the total transition dipole moment into partial atomic contributions is proposed and applied to analyze the nature of the Ti pre-edge transitions in the three organotitanium complexes.

Atom beams split by gentle persuasion

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pool, R.

1994-02-25

Two different research teams have taken a big step toward atom interferometry. They have succeeded in splitting atomic beams by using atoms in spin states that neither absorb nor reemit laser light. By proper adjustment of experimental conditions, atoms are changed from one spin state to another, without passing through the intermediary excited state. The atoms in essence absorb momentum from the laser photons, without absorption or emission of photons. The change in momentum deflects atoms in the proper spin state.

First-principles investigation of the interlayer coupling in chromium-trichloride-a layered magnetic insulator

NASA Astrophysics Data System (ADS)

Kc, Santosh; McGuire, Michael A.; Cooper, Valentino R.

The crystallographic, electronic and magnetic properties of layered CrCl3were investigated using density functional theory. We use the newly developed spin van der Waals density functional (svdW-DF) in order to explore the atomic, electronic and magnetic structure. Our results indicate that treatment of the long-range interlayer forces with the svdW-DF improves the accuracy of crystal structure predictions. The cleavage energy was estimated to be 0.29 J/m2 suggesting that CrCl3 should be cleavable using standard mechanical exfoliation techniques. The inclusion of spin in the non-local vdW-DF allows us to directly probe the coupling between the magnetic structure and lattice degrees of freedom. An understanding of the link between electronic, magnetic and structural properties can be useful for novel device applications such as magnetoelectric devices, spin transistors, and 2D magnet. Research was sponsored by the US DOE, Office of Science, BES, MSED and Early Career Research Programs and used resources at NERSC.

Thermodynamics and structural transition of binary atomic Bose-Fermi mixtures in box or harmonic potentials: A path-integral study

NASA Astrophysics Data System (ADS)

Kim, Tom; Chien, Chih-Chun

2018-03-01

Experimental realizations of a variety of atomic binary Bose-Fermi mixtures have brought opportunities for studying composite quantum systems with different spin statistics. The binary atomic mixtures can exhibit a structural transition from a mixture into phase separation as the boson-fermion interaction increases. By using a path-integral formalism to evaluate the grand partition function and the thermodynamic grand potential, we obtain the effective potential of binary Bose-Fermi mixtures. Thermodynamic quantities in a broad range of temperatures and interactions are also derived. The structural transition can be identified as a loop of the effective potential curve, and the volume fraction of phase separation can be determined by the lever rule. For 6Li-7Li and 6Li-41K mixtures, we present the phase diagrams of the mixtures in a box potential at zero and finite temperatures. Due to the flexible densities of atomic gases, the construction of phase separation is more complicated when compared to conventional liquid or solid mixtures where the individual densities are fixed. For harmonically trapped mixtures, we use the local density approximation to map out the finite-temperature density profiles and present typical trap structures, including the mixture, partially separated phases, and fully separated phases.

Magnetic 4d monoatomic rows on Ag vicinal surfaces

NASA Astrophysics Data System (ADS)

Bellini, V.; Papanikolaou, N.; Zeller, R.; Dederichs, P. H.

2001-09-01

The magnetic properties of 4d monoatomic rows on Ag substrates have been studied by ab initio calculations using the screened Korringa-Kohn-Rostoker (SKKR) Green's function method within density functional theory (DFT) in its local spin density approximation (LSDA). The rows were placed at step-edge (step decoration) and on terrace positions of different vicinal Ag surfaces, i.e., fcc (711), fcc (410), and fcc (221). The results for the magnetic moments are explained in terms of the different coordination numbers of the row atoms and the different hybridization between the rather extended 4d orbitals of the row atoms and the sp-like valence electrons of the Ag substrates. For the fcc (711) vicinal surface, we explore the possibility of antiferromagnetic coupling between the atoms in each row and discuss, by means of total energy calculations, the stability of the antiferromagnetic solutions with respect to the ferromagnetic ones.

The impact of gas-surface reactions on mass spectrometric measurements of atomic nitrogen. [determination of atmosphere ion sources

NASA Technical Reports Server (NTRS)

Engebretson, M. J.; Mauersberger, K.

1979-01-01

The paper presents a simplified model of the ion source chemistry, explains several details of the data reduction method used in obtaining atomic-nitrogen (N) densities from OSS data, and discusses implications of gas-surface reactions for the design of future satellite-borne mass spectrometers. Because of various surface reactions, N appears in three different forms in the ion source, as N, NO, and NO2. Considering the rather small spin modulation of NO and NO2 in the semi-open ionization chamber used in the OSS instrument, it is not surprising that these reaction products have not been previously identified in closed source instruments as a measure of the presence of atomic nitrogen. Warmup and/or outgassing of the ion source are shown to drastically reduce the NO2 concentration, thereby making possible reliable measurement of ambient N densities.

Quantum spin dynamics with pairwise-tunable, long-range interactions

PubMed Central

Hung, C.-L.; González-Tudela, Alejandro; Cirac, J. Ignacio; Kimble, H. J.

2016-01-01

We present a platform for the simulation of quantum magnetism with full control of interactions between pairs of spins at arbitrary distances in 1D and 2D lattices. In our scheme, two internal atomic states represent a pseudospin for atoms trapped within a photonic crystal waveguide (PCW). With the atomic transition frequency aligned inside a band gap of the PCW, virtual photons mediate coherent spin–spin interactions between lattice sites. To obtain full control of interaction coefficients at arbitrary atom–atom separations, ground-state energy shifts are introduced as a function of distance across the PCW. In conjunction with auxiliary pump fields, spin-exchange versus atom–atom separation can be engineered with arbitrary magnitude and phase, and arranged to introduce nontrivial Berry phases in the spin lattice, thus opening new avenues for realizing topological spin models. We illustrate the broad applicability of our scheme by explicit construction for several well-known spin models. PMID:27496329

Exotic chemical arrangements and magnetic moment evolution of NixPt1-x (0 ≤x≤ 1) nanoparticles

NASA Astrophysics Data System (ADS)

Mokkath, Junais Habeeb

2018-06-01

We present a systematic study on the chemical ordering pattern and the magnetic properties of NixPt1-x (0 ⩽ x≤ 1) nanoparticles having a size of 1.5 nm by means of an approach which combines basin hopping structure sampling technique and spin-polarized density functional theory. We found exotic chemical ordering patterns for different Ni/Pt ratios. In addition, we observed a sharp phase transition from non-magnetic to ferromagnetic behaviour around x = 67%. We show that this is a direct consequence of a unique atomic arrangement on the surface in which Ni atoms club together causing the strong Ni-Ni magnetic interaction. The observed magnetic properties are correlated to the electronic density of states.

First-principles study of Au-decorated carbon nanotubes

NASA Astrophysics Data System (ADS)

Ju, Weiwei; Li, Tongwei; Zhou, Qingxiao; Li, Haisheng; Li, Xiaohong

2018-07-01

The electronic structures and spin-orbit (SO) coupling of carbon nanotubes with adsorbed Au atoms are investigated based on density functional theory. Three kinds of zigzag single-walled CNT (8,0), (10,0) and (12,0) are selected. The Au atoms prefer to adsorb on the top of C atoms. The adsorption of Au atoms can introduce impurity states in the band gap, modifying the electronic properties of systems. Furthermore, the influence of SO coupling on these impurity states is also explored. Considerable SO splitting (∼130 meV) can be obtained. We find that the SO splitting decreases with the increase of the concentration of Au atoms, which can be ascribed to the interaction between Au atoms, suppressing the SO splitting. Our work provides imperative understanding on the electronic properties and SO coupling effect in Au-decorated CNTs.

Entangling atomic spins with a Rydberg-dressed spin-flip blockade

DOE PAGES

Jau, Y. -Y.; Hankin, A. M.; Keating, T.; ...

2015-10-05

Controlling the quantum entanglement between parts of a many-body system is key to unlocking the power of quantum technologies such as quantum computation, high-precision sensing, and the simulation of many-body physics. The spin degrees of freedom of ultracold neutral atoms in their ground electronic state provide a natural platform for such applications thanks to their long coherence times and the ability to control them with magneto-optical fields. However, the creation of strong coherent coupling between spins has been challenging. In this paper, we demonstrate a strong and tunable Rydberg-dressed interaction between spins of individually trapped caesium atoms with energy shiftsmore » of order 1 MHz in units of Planck’s constant. This interaction leads to a ground-state spin-flip blockade, whereby simultaneous hyperfine spin flips of two atoms are inhibited owing to their mutual interaction. Finally, we employ this spin-flip blockade to rapidly produce single-step Bell-state entanglement between two atoms with a fidelity ≥81(2)%.« less

Electronic response of rare-earth magnetic-refrigeration compounds GdX2 (X = Fe and Co)

NASA Astrophysics Data System (ADS)

Bhatt, Samir; Ahuja, Ushma; Kumar, Kishor; Heda, N. L.

2018-05-01

We present the Compton profiles (CPs) of rare-earth-transition metal compounds GdX2 (X = Fe and Co) using 740 GBq 137Cs Compton spectrometer. To compare the experimental momentum densities, we have also computed the CPs, electronic band structure, density of states (DOS) and Mulliken population (MP) using linear combination of atomic orbitals (LCAO) method. Local density and generalized gradient approximations within density functional theory (DFT) along with the hybridization of Hartree-Fock and DFT (B3LYP and PBE0) have been considered under the framework of LCAO scheme. It is seen that the LCAO-B3LYP based momentum densities give a better agreement with the experimental data for both the compounds. The energy bands and DOS for both the spin-up and spin-down states show metallic like character of the reported intermetallic compounds. The localization of 3d electrons of Co and Fe has also been discussed in terms of equally normalized CPs and MP data. Discussion on magnetization using LCAO method is also included.

Structural and electronic properties of boron-doped double-walled silicon carbide nanotubes

NASA Astrophysics Data System (ADS)

Behzad, Somayeh; Moradian, Rostam; Chegel, Raad

2010-12-01

The effects of boron doping on the structural and electronic properties of (6,0)@(14,0) double-walled silicon carbide nanotube (DWSiCNT) are investigated by using spin-polarized density functional theory. It is found that boron atom could be more easily doped in the inner tube. Our calculations indicate that a Si site is favorable for B under C-rich condition and a C site is favorable under Si-rich condition. Additionally, B-substitution at either single carbon or silicon atom site in DWSiCNT could induce spontaneous magnetization.

Spin-orbit interaction of light on the surface of atomically thin crystals

NASA Astrophysics Data System (ADS)

Zhou, Junxiao; Chen, Shizhen; Zhang, Wenshuai; Luo, Hailu; Wen, Shuangchun

2017-09-01

Two-dimensional (2D) atomic crystals have extraordinary electronic and photonic properties and hold great promise in the applications of photonic and optoelectronics. Here, we review some of our works about the spin-orbit interaction of light on the surface of 2D atomic crystals. First, we propose a general model to describe the spin-orbit interaction of light of the 2D free standing atomic crystal, and find that it is not necessary to involve the effective refractive index to describe the spin-orbit interaction. By developing the quantum weak measurements, we detect the spin-orbit interaction of light in 2D atomic crystals, which can act as a simple method for defining the layer numbers of graphene. Moreover, we find the transverse spin-dependent splitting in the photonic spin Hall effect exhibits a quantized behavior. Furthermore, the spin-orbit interaction of light for the case of air-topological insulator interface can be routed by adjusting the strength of the axion coupling. These basic finding may enhance the comprehension of the spin-orbit interaction, and find the important application in optoelectronic.

Ab initio study of gold-doped zigzag graphene nanoribbons

NASA Astrophysics Data System (ADS)

Srivastava, Pankaj; Dhar, Subhra; Jaiswal, Neeraj K.

2014-12-01

The electronic transport properties of zigzag graphene nanoribbons (ZGNRs) through covalent functionalization of gold (Au) atoms is investigated by using non-equilibrium Green's function combined with density functional theory. It is revealed that the electronic properties of Au-doped ZGNRs vary significantly due to spin and its non-inclusion. We find that the DOS profiles of Au-adsorbed ZGNR due to spin reveal very less number of states available for conduction, whereas non-inclusion of spin results in higher DOS across the Fermi level. Edge Au-doped ribbons exhibit stable structure and are energetically more favorable than the center Au-doped ZGNRs. Though the chemical interaction at the ZGNR-Au interface modifies the Fermi level, Au-adsorbed ZGNR reveals semimetallic properties. A prominent qualitative change of the I-V curve from linear to nonlinear is observed as the Au atom shifts from center toward the edges of the ribbon. Number of peaks present near the Fermi level ensures conductance channels available for charge transport in case of Au-center-substituted ZGNR. We predict semimetallic nature of the Au-adsorbed ZGNR with a high DOS peak distributed over a narrow energy region at the Fermi level and fewer conductance channels. Our calculations for the magnetic properties predict that Au functionalization leads to semiconducting nature with different band gaps for spin up and spin down. The outcomes are compared with the experimental and theoretical results available for other materials.

Measurement-Based Entanglement of Noninteracting Bosonic Atoms

NASA Astrophysics Data System (ADS)

Lester, Brian J.; Lin, Yiheng; Brown, Mark O.; Kaufman, Adam M.; Ball, Randall J.; Knill, Emanuel; Rey, Ana M.; Regal, Cindy A.

2018-05-01

We demonstrate the ability to extract a spin-entangled state of two neutral atoms via postselection based on a measurement of their spatial configuration. Typically, entangled states of neutral atoms are engineered via atom-atom interactions. In contrast, in our Letter, we use Hong-Ou-Mandel interference to postselect a spin-singlet state after overlapping two atoms in distinct spin states on an effective beam splitter. We verify the presence of entanglement and determine a bound on the postselected fidelity of a spin-singlet state of (0.62 ±0.03 ). The experiment has direct analogy to creating polarization entanglement with single photons and hence demonstrates the potential to use protocols developed for photons to create complex quantum states with noninteracting atoms.

Measurement-Based Entanglement of Noninteracting Bosonic Atoms.

PubMed

Lester, Brian J; Lin, Yiheng; Brown, Mark O; Kaufman, Adam M; Ball, Randall J; Knill, Emanuel; Rey, Ana M; Regal, Cindy A

2018-05-11

We demonstrate the ability to extract a spin-entangled state of two neutral atoms via postselection based on a measurement of their spatial configuration. Typically, entangled states of neutral atoms are engineered via atom-atom interactions. In contrast, in our Letter, we use Hong-Ou-Mandel interference to postselect a spin-singlet state after overlapping two atoms in distinct spin states on an effective beam splitter. We verify the presence of entanglement and determine a bound on the postselected fidelity of a spin-singlet state of (0.62±0.03). The experiment has direct analogy to creating polarization entanglement with single photons and hence demonstrates the potential to use protocols developed for photons to create complex quantum states with noninteracting atoms.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zuniga-Gutierrez, Bernardo, E-mail: bzuniga.51@gmail.com; Camacho-Gonzalez, Monica; Bendana-Castillo, Alfonso

The computation of the spin-rotation tensor within the framework of auxiliary density functional theory (ADFT) in combination with the gauge including atomic orbital (GIAO) scheme, to treat the gauge origin problem, is presented. For the spin-rotation tensor, the calculation of the magnetic shielding tensor represents the most demanding computational task. Employing the ADFT-GIAO methodology, the central processing unit time for the magnetic shielding tensor calculation can be dramatically reduced. In this work, the quality of spin-rotation constants obtained with the ADFT-GIAO methodology is compared with available experimental data as well as with other theoretical results at the Hartree-Fock and coupled-clustermore » level of theory. It is found that the agreement between the ADFT-GIAO results and the experiment is good and very similar to the ones obtained by the coupled-cluster single-doubles-perturbative triples-GIAO methodology. With the improved computational performance achieved, the computation of the spin-rotation tensors of large systems or along Born-Oppenheimer molecular dynamics trajectories becomes feasible in reasonable times. Three models of carbon fullerenes containing hundreds of atoms and thousands of basis functions are used for benchmarking the performance. Furthermore, a theoretical study of temperature effects on the structure and spin-rotation tensor of the H{sup 12}C–{sup 12}CH–DF complex is presented. Here, the temperature dependency of the spin-rotation tensor of the fluorine nucleus can be used to identify experimentally the so far unknown bent isomer of this complex. To the best of our knowledge this is the first time that temperature effects on the spin-rotation tensor are investigated.« less

Sensitivity optimization of Bell-Bloom magnetometers by manipulation of atomic spin synchronization

NASA Astrophysics Data System (ADS)

Ranjbaran, M.; Tehranchi, M. M.; Hamidi, S. M.; Khalkhali, S. M. H.

2018-05-01

Many efforts have been devoted to the developments of atomic magnetometers for achieving the high sensitivity required in biomagnetic applications. To reach the high sensitivity, many types of atomic magnetometers have been introduced for optimization of the creation and relaxation rates of atomic spin polarization. In this paper, regards to sensitivity optimization techniques in the Mx configuration, we have proposed a novelty approach for synchronization of the spin precession in the Bell-Bloom magnetometers. We have utilized the phenomenological Bloch equations to simulate the spin dynamics when modulation of pumping light and radio frequency magnetic field were both used for atomic spin synchronization. Our results showed that the synchronization process, improved the magnetometer sensitivity respect to the classical configurations.

Density function theoretical study on the complex involved in Th atom-activated C-C bond in C2H6

NASA Astrophysics Data System (ADS)

Qing-Qing, Wang; Peng, Li; Tao, Gao; Hong-Yan, Wang; Bing-Yun, Ao

2016-06-01

Density functional theory (DFT) calculations are performed to investigate the reactivity of Th atom toward ethane C-C bond activation. A comprehensive description of the reaction mechanisms leading to two different reaction products is presented. We report a complete exploration of the potential energy surfaces by taking into consideration different spin states. In addition, the intermediate and transition states along the reaction paths are characterized. Total, partial, and overlap population density of state diagrams and analyses are also presented. Furthermore, the natures of the chemical bonding of intermediate and transition states are studied by using topological method combined with electron localization function (ELF) and Mayer bond order. Infrared spectrum (IR) is obtained and further discussed based on the optimized geometries. Project supported by the National Natural Science Foundation of China (Grant Nos. 21371160, 21401173, and 11364023).

Segregation formation, thermal and electronic properties of ternary cubic CdZnTe clusters: MD simulations and DFT calculations

NASA Astrophysics Data System (ADS)

Kurban, Mustafa; Erkoç, Şakir

2017-04-01

Surface and core formation, thermal and electronic properties of ternary cubic CdZnTe clusters are investigated by using classical molecular dynamics (MD) simulations and density functional theory (DFT) calculations. In this work, MD simulations of the CdZnTe clusters are performed by means of LAMMPS by using bond order potential (BOP). MD simulations are carried out at different temperatures to study the segregation phenomena of Cd, Zn and Te atoms, and deviation of clusters and heat capacity. After that, using optimized geometries obtained, excess charge on atoms, dipole moments, highest occupied molecular orbitals, lowest unoccupied molecular orbitals, HOMO-LUMO gaps (Eg) , total energies, spin density and the density of states (DOS) have been calculated with DFT. Simulation results such as heat capacity and segregation formation are compared with experimental bulk and theoretical results.

An electronegativity-induced spin repulsion effect.

PubMed

Stirling, Andras; Pasquarello, Alfredo

2005-09-22

We present a spin delocalization effect in radical Si-containing systems, featuring a heteroatom of high electronegativity (such as N, O, or Cl) bonded to the unsaturated Si atom. We find that the higher the electronegativity of the heteroatom, the more the localized spin shifts away from the unsaturated Si atom and the heteroatom toward saturated Si neighbors. We demonstrate that this spin repulsion toward saturated Si atoms is induced by the electronegativity difference between the Si atom and the heteroatoms. We present a simple molecular-orbital-based mechanism which fully explains the structural and electronic effects. We contrast the present spin delocalization mechanism with the classical hyperconjugation in organic chemistry. The most important consequences of this spin redistribution are the electron-spin-resonance activity of the saturated Si neighbors and the enhanced stability of the radical centers. We predict a similar effect for Ge radicals and discuss why organic systems based on carbon do not feature such spin repulsion.

Spin dynamics and Kondo physics in optical tweezers

NASA Astrophysics Data System (ADS)

Lin, Yiheng; Lester, Brian J.; Brown, Mark O.; Kaufman, Adam M.; Long, Junling; Ball, Randall J.; Isaev, Leonid; Wall, Michael L.; Rey, Ana Maria; Regal, Cindy A.

2016-05-01

We propose to use optical tweezers as a toolset for direct observation of the interplay between quantum statistics, kinetic energy and interactions, and thus implement minimum instances of the Kondo lattice model in systems with few bosonic rubidium atoms. By taking advantage of strong local exchange interactions, our ability to tune the spin-dependent potential shifts between the two wells and complete control over spin and motional degrees of freedom, we design an adiabatic tunneling scheme that efficiently creates a spin-singlet state in one well starting from two initially separated atoms (one atom per tweezer) in opposite spin state. For three atoms in a double-well, two localized in the lowest vibrational mode of each tweezer and one atom in an excited delocalized state, we plan to use similar techniques and observe resonant transfer of two-atom singlet-triplet states between the wells in the regime when the exchange coupling exceeds the mobile atom hopping. Moreover, we argue that such three-atom double-tweezers could potentially be used for quantum computation by encoding logical qubits in collective spin and motional degrees of freedom. Current address: Department of Physics, Harvard University, Cambridge, Massachusetts 02138, USA.

Spin-density functional theory treatment of He+-He collisions

NASA Astrophysics Data System (ADS)

Baxter, Matthew; Kirchner, Tom; Engel, Eberhard

2016-09-01

The He+-He collision system presents an interesting challenge to theory. On one hand, a full treatment of the three-electron dynamics constitutes a massive computational problem that has not been attempted yet; on the other hand, simplified independent-particle-model based descriptions may only provide partial information on either the transitions of the initial target electrons or on the transitions of the projectile electron, depending on the choice of atomic model potentials. We address the He+-He system within the spin-density functional theory framework on the exchange-only level. The Krieger-Li-Iafrate (KLI) approximation is used to calculate the exchange potentials for the spin-up and spin-down electrons, which ensures the correct asymptotic behavior of the effective (Kohn-Sham) potential consisting of exchange, Hartree and nuclear Coulomb potentials. The orbitals are propagated with the two-center basis generator method. In each time step, simplified versions of them are fed into the KLI equations to calculate the Kohn-Sham potential, which, in turn, is used to generate the orbitals in the next time step. First results for the transitions of all electrons and the resulting charge-changing total cross sections will be presented at the conference. Work supported by NSERC, Canada.

The optimized effective potential and the self-interaction correction in density functional theory: Application to molecules

DOE Office of Scientific and Technical Information (OSTI.GOV)

Garza, Jorge; Nichols, Jeffrey A.; Dixon, David A.

2000-05-08

The Krieger, Li, and Iafrate approximation to the optimized effective potential including the self-interaction correction for density functional theory has been implemented in a molecular code, NWChem, that uses Gaussian functions to represent the Kohn and Sham spin-orbitals. The differences between the implementation of the self-interaction correction in codes where planewaves are used with an optimized effective potential are discussed. The importance of the localization of the spin-orbitals to maximize the exchange-correlation of the self-interaction correction is discussed. We carried out exchange-only calculations to compare the results obtained with these approximations, and those obtained with the local spin density approximation,more » the generalized gradient approximation and Hartree-Fock theory. Interesting results for the energy difference (GAP) between the highest occupied molecular orbital, HOMO, and the lowest unoccupied molecular orbital, LUMO, (spin-orbital energies of closed shell atoms and molecules) using the optimized effective potential and the self-interaction correction have been obtained. The effect of the diffuse character of the basis set on the HOMO and LUMO eigenvalues at the various levels is discussed. Total energies obtained with the optimized effective potential and the self-interaction correction show that the exchange energy with these approximations is overestimated and this will be an important topic for future work. (c) 2000 American Institute of Physics.« less

Relativistic DFT investigation of electronic structure effects arising from doping the Au25 nanocluster with transition metals.

PubMed

Alkan, Fahri; Muñoz-Castro, Alvaro; Aikens, Christine M

2017-10-26

We perform a theoretical investigation using density functional theory (DFT) and time-dependent DFT (TDDFT) on the doping of the Au 25 (SR) 18 -1 nanocluster with group IX transition metals (M = cobalt, rhodium and iridium). Different doping motifs, charge states and spin multiplicities were considered for the single-atom doped nanoclusters. Our results show that the interaction (or the lack of interaction) between the d-type energy levels that mainly originate from the dopant atom and the super-atomic levels plays an important role in the energetics, the electronic structure and the optical properties of the doped systems. The evaluated MAu 24 (SR) 18 q (q = -1, -3) systems favor an endohedral disposition of the doping atom typically in a singlet ground state, with either a 6- or 8-valence electron icosahedral core. For the sake of comparison, the role of the d energy levels in the electronic structure of a variety of doped Au 25 (SR) 18 -1 nanoclusters was investigated for dopant atoms from other families such as Cd, Ag and Pd. Finally, the effect of spin-orbit coupling (SOC) on the electronic structure and absorption spectra was determined. The information in this study regarding the relative energetics of the d-based and super-atom energy levels can be useful to extend our understanding of the preferred doping modes of different transition metals in protected gold nanoclusters.

First-principles study of the stability, magnetic and electronic properties of Fe and Co monoatomic chains encapsulated into copper nanotube

NASA Astrophysics Data System (ADS)

Ma, Liang-Cai; Ma, Ling; Zhang, Jian-Min

2017-07-01

By using first-principles calculations based on density-functional theory, the stability, magnetic and electronic properties of Fe and Co monoatomic chains encapsulated into copper nanotube are systematically investigated. The binding energies of the hybrid structures are remarkably higher than those of corresponding freestanding TM chains, indicating the TM chains are significantly stabilized after encapsulating into copper nanotube. The formed bonds between outer Cu and inner TM atoms show some degree of covalent bonding character. The magnetic ground states of Fe@CuNW and Co@CuNW hybrid structures are ferromagnetic, and both spin and orbital magnetic moments of inner TM atoms have been calculated. The magnetocrystalline anisotropy energies (MAE) of the hybrid structures are enhanced by nearly fourfold compared to those of corresponding freestanding TM chains, indicating that the hybrid structures can be used in ultrahigh density magnetic storage. Furthermore, the easy magnetization axis switches from that along the axis in freestanding Fe chain to that perpendicular to the axis in Fe@CuNT hybrid structure. The large spin polarization at the Fermi level also makes the hybrid systems interesting as good potential materials for spintronic devices.

Spin-dependent optimized effective potential formalism for open and closed systems

NASA Astrophysics Data System (ADS)

Rigamonti, S.; Horowitz, C. M.; Proetto, C. R.

2015-12-01

Orbital-based exchange (x ) correlation (c ) energy functionals, leading to the optimized effective potential (OEP) formalism of density-functional theory (DFT), are gaining increasing importance in ground-state DFT, as applied to the calculation of the electronic structure of closed systems with a fixed number of particles, such as atoms and molecules. These types of functionals prove also to be extremely valuable for dealing with solid-state systems with reduced dimensionality, such as is the case of electrons trapped at the interface between two different semiconductors, or narrow metallic slabs. In both cases, electrons build a quasi-two-dimensional electron gas, or Q2DEG. We provide here a general DFT-OEP formal scheme valid both for Q2DEGs either isolated (closed) or in contact with a particle bath (open), and show that both possible representations are equivalent, being the choice of one or the other essentially a question of convenience. Based on this equivalence, a calculation scheme is proposed which avoids the noninvertibility problem of the density response function for closed systems. We also consider the case of spontaneously spin-polarized Q2DEGs, and find that far from the region where the Q2DEG is localized, the exact x -only exchange potential approaches two different, spin-dependent asymptotic limits. As an example, aside from these formal results, we also provide numerical results for a spin-polarized jellium slab, using the new OEP formalism for closed systems. The accuracy of the Krieger-Li-Iafrate approximation has been also tested for the same system, and found to be as good as it is for atoms and molecules.

Electron density distribution in BaPb{sub 1-x}Sb{sub x}O{sub 3} superconducting oxides studied by double nuclear magnetic resonance methods

DOE Office of Scientific and Technical Information (OSTI.GOV)

Piskunov, Yu. V., E-mail: piskunov@imp.uran.ru; Ogloblichev, V. V.; Arapova, I. Yu.

2011-11-15

The effect of charge disorder on the formation of an inhomogeneous state of the electron system in the conduction band in BaPb{sub 1-x}Sb{sub x}O{sub 3} superconducting oxides is investigated experimentally by NMR methods. The NMR spectra of {sup 17}O are measured systematically, and the contributions from {sup 17}O atoms with different cation nearest surroundings are identified. It is found that microscopic regions with an elevated spin density of charge carriers are formed within two coordination spheres near antimony ions. Nuclei of the superconducting phase of the oxide (regions with an elevated antimony concentration) microscopically distributed over the sample are detectedmore » in compounds with x = 0.25 and 0.33. Experiments in which a double resonance signal of the spin echo of {sup 17}O-{sup 207}Pb and {sup 17}O-{sup 121}Sb are measured in the metal phase of BaPb{sub 1-x}Sb{sub x}O{sub 3} oxides are carried out for the first time. The constants of indirect heteronuclear spin-spin {sup 17}O-{sup 207}Pb interaction are determined as functions of the local Knight shift {sub 207}Ks. The estimates of the constants of the indirect interaction between the nuclei of the nearest neighbors (O-Pb and Pb-Pb atoms) and analysis of evolution of the NMR spectra of {sup 17}O upon a change in the antimony concentration are convincing evidence in favor of the development of a microscopically inhomogeneous state of the electron system in the metal phase of BaPb{sub 1-x}Sb{sub x}O{sub 3} oxides.« less

Observation of Spin-Polarons in a strongly interacting Fermi liquid

NASA Astrophysics Data System (ADS)

Zwierlein, Martin

2009-03-01

We have observed spin-polarons in a highly imbalanced mixture of fermionic atoms using tomographic RF spectroscopy. Feshbach resonances allow to freely tune the interactions between the two spin states involved. A single spin down atom immersed in a Fermi sea of spin up atoms can do one of two things: For strong attraction, it can form a molecule with exactly one spin up partner, but for weaker interaction it will spread its attraction and surround itself with a collection of majority atoms. This spin down atom ``dressed'' with a spin up cloud constitutes the spin-polaron. We have observed a striking spectroscopic signature of this quasi-particle for various interaction strengths, a narrow peak in the spin down spectrum that emerges above a broad background. The narrow width signals a long lifetime of the spin-polaron, much longer than the collision rate with spin up atoms, as it must be for a proper quasi-particle. The peak position allows to directly measure the polaron energy. The broad pedestal at high energies reveals physics at short distances and is thus ``molecule-like'': It is exactly matched by the spin up spectra. The comparison with the area under the polaron peak allows to directly obtain the quasi-particle weight Z. We observe a smooth transition from polarons to molecules. At a critical interaction strength of 1/kFa = 0.7, the polaron peak vanishes and spin up and spin down spectra exactly match, signalling the formation of molecules. This is the same critical interaction strength found earlier to separate a normal Fermi mixture from a superfluid molecular Bose-Einstein condensate. The spin-polarons determine the low-temperature phase diagram of imbalanced Fermi mixtures. In principle, polarons can interact with each other and should, at low enough temperatures, form a superfluid of p-wave pairs. We will present a first indication for interactions between polarons.

Shape-dependent surface magnetism of Co-Pt and Fe-Pt nanoparticles from first principles

NASA Astrophysics Data System (ADS)

Liu, Zhenyu; Wang, Guofeng

2017-12-01

In this paper, we have performed the first-principles density functional theory calculations to predict the magnetic properties of the CoPt and FePt nanoparticles in cuboctahedral, decahedral, and icosahedral shapes. The modeled alloy nanoparticles have a diameter of 1.1 nm and consist of 31 5 d Pt atoms and 24 3 d Co (or Fe) atoms. For both CoPt and FePt, we found that the decahedral nanoparticles had appreciably lower surface magnetic moments than the cuboctahedral and icosahedral nanoparticles. Our analysis indicated that this reduction in the surface magnetism was related to a large contraction of atomic spacing and high local Co (or Fe) concentration in the surface of the decahedral nanoparticles. More interestingly, we predicted that the CoPt and FePt cuboctahedral nanoparticles exhibited dramatically different surface spin structures when noncollinear magnetism was taken into account. Our calculation results revealed that surface anisotropy energy decided the fashion of surface spin canting in the CoPt and FePt nanoparticles, confirming previous predictions from atomistic Monte Carlo simulations.

Nonlinear Schrödinger equation and classical-field description of thermal radiation

NASA Astrophysics Data System (ADS)

Rashkovskiy, Sergey A.

2018-03-01

It is shown that the thermal radiation can be described without quantization of energy in the framework of classical field theory using the nonlinear Schrödinger equation which is considered as a classical field equation. Planck's law for the spectral energy density of thermal radiation and the Einstein A-coefficient for spontaneous emission are derived without using the concept of the energy quanta. It is shown that the spectral energy density of thermal radiation is apparently not a universal function of frequency, as follows from the Planck's law, but depends weakly on the nature of atoms, while Planck's law is valid only as an approximation in the limit of weak excitation of atoms. Spin and relativistic effects are not considered in this paper.

Crystallization of spin superlattices with pressure and field in the layered magnet SrCu 2(BO 3) 2

DOE PAGES

Haravifard, S.; Graf, D.; Feiguin, A. E.; ...

2016-06-20

An exact mapping between quantum spins and boson gases provides fresh approaches to the creation of quantum condensates and crystals. Here we report on magnetization measurements on the dimerized quantum magnet SrCu 2(BO 3) 2 at cryogenic temperatures and through a quantum-phase transition that demonstrate the emergence of fractionally filled bosonic crystals in mesoscopic patterns, specified by a sequence of magnetization plateaus. We apply tens of Teslas of magnetic field to tune the density of bosons and gigapascals of hydrostatic pressure to regulate the underlying interactions. Simulations help parse the balance between energy and geometry in the emergent spin superlattices.more » In conclusion, the magnetic crystallites are the end result of a progression from a direct product of singlet states in each short dimer at zero field to preferred filling fractions of spin-triplet bosons in each dimer at large magnetic field, enriching the known possibilities for collective states in both quantum spin and atomic systems.« less

Electronic and transport properties of Cobalt-based valence tautomeric molecules and polymers

NASA Astrophysics Data System (ADS)

Chen, Yifeng; Calzolari, Arrigo; Buongiorno Nardelli, Marco

2011-03-01

The advancement of molecular spintronics requires further understandings of the fundamental electronic structures and transport properties of prototypical spintronics molecules and polymers. Here we present a density functional based theoretical study of the electronic structures of Cobalt-based valence tautomeric molecules Co III (SQ)(Cat)L Co II (SQ)2 L and their polymers, where SQ refers to the semiquinone ligand, and Cat the catecholate ligand, while L is a redox innocent backbone ligand. The conversion from low-spin Co III ground state to high-spin Co II excited state is realized by imposing an on-site potential U on the Co atom and elongating the Co-N bond. Transport properties are subsequently calculated by extracting electronic Wannier functions from these systems and computing the charge transport in the ballistic regime using a Non-Equilibrium Green's Function (NEGF) approach. Our transport results show distinct charge transport properties between low-spin ground state and high-spin excited state, hence suggesting potential spintronics devices from these molecules and polymers such as spin valves.

Local light-induced magnetization using nanodots and chiral molecules.

PubMed

Dor, Oren Ben; Morali, Noam; Yochelis, Shira; Baczewski, Lech Tomasz; Paltiel, Yossi

2014-11-12

With the increasing demand for miniaturization, nanostructures are likely to become the primary components of future integrated circuits. Different approaches are being pursued toward achieving efficient electronics, among which are spin electronics devices (spintronics). In principle, the application of spintronics should result in reducing the power consumption of electronic devices. Recently a new, promising, effective approach for spintronics has emerged, using spin selectivity in electron transport through chiral molecules. In this work, using chiral molecules and nanocrystals, we achieve local spin-based magnetization generated optically at ambient temperatures. Through the chiral layer, a spin torque can be transferred without permanent charge transfer from the nanocrystals to a thin ferromagnetic layer, creating local perpendicular magnetization. We used Hall sensor configuration and atomic force microscopy (AFM) to measure the induced local magnetization. At low temperatures, anomalous spin Hall effects were measured using a thin Ni layer. The results may lead to optically controlled spintronics logic devices that will enable low power consumption, high density, and cheap fabrication.

Two spin-canting textures in the antiferromagnetic phase AF1 of MnWO4 based on the new polar atomistic model in P2

NASA Astrophysics Data System (ADS)

Park, S.-H.; Liu, B.-Q.; Behal, D.; Pedersen, B.; Schneidewind, A.

2018-04-01

The low temperature antiferromagnetic (AF) phase of MnWO4 (the so-called AF1 phase) exhibits different spin-canting configurations at two Mn2+ sublattices of the (3  +  1)-dimensional magnetic structure. The suggested superspace group {{\\boldsymbol P}}2.1^\\prime(α, 1/2, γ)0s is a significant consequence of the polar space group {{\\boldsymbol P}} 2 true for the nuclear structure of MnWO4. Density functional theory calculations showed that its ground state prefers this two spin-canting system. The structural difference between two independent atomic sites for Mn (Mn a , Mn b ) is too small to allow microscopically detectable electric polarisation. However, this hidden intrinsic polar character allows AF1 two commensurately modulated spin-canting textures. This is considered as the prerequisite onset of the improper ferroelectricity enhanced by the helical spin order in the multiferroic phase AF2 of MnWO4.

Accuracy of ab initio electron correlation and electron densities in vanadium dioxide

DOE PAGES

Kylänpää, Ilkka; Balachandran, Janakiraman; Ganesh, Panchapakesan; ...

2017-11-27

Here, diffusion quantum Monte Carlo results are used as a reference to analyze properties related to phase stability and magnetism in vanadium dioxide computed with various formulations of density functional theory. We introduce metrics related to energetics, electron densities and spin densities that give us insight on both local and global variations in the antiferromagnetic M1 and R phases. Importantly, these metrics can address contributions arising from the challenging description of the 3d orbital physics in this material. We observe that the best description of energetics between the structural phases does not correspond to the best accuracy in the charge density, which is consistent with observations made recently by Medvedev et~al. in the context of isolated atoms. However, we do find evidence that an accurate spin density connects to correct energetic ordering of different magnetic states in VOmore » $$_2$$, although local, semilocal, and meta-GGA functionals tend to erroneously favor demagnetization of the vanadium sites. The recently developed SCAN functional stands out as remaining nearly balanced in terms of magnetization across the M1-R transition and correctly predicting the ground state crystal structure. In addition to ranking current density functionals, our reference energies and densities serve as important benchmarks for future functional development.« less

Accuracy of ab initio electron correlation and electron densities in vanadium dioxide

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kylänpää, Ilkka; Balachandran, Janakiraman; Ganesh, Panchapakesan

Here, diffusion quantum Monte Carlo results are used as a reference to analyze properties related to phase stability and magnetism in vanadium dioxide computed with various formulations of density functional theory. We introduce metrics related to energetics, electron densities and spin densities that give us insight on both local and global variations in the antiferromagnetic M1 and R phases. Importantly, these metrics can address contributions arising from the challenging description of the 3d orbital physics in this material. We observe that the best description of energetics between the structural phases does not correspond to the best accuracy in the charge density, which is consistent with observations made recently by Medvedev et~al. in the context of isolated atoms. However, we do find evidence that an accurate spin density connects to correct energetic ordering of different magnetic states in VOmore » $$_2$$, although local, semilocal, and meta-GGA functionals tend to erroneously favor demagnetization of the vanadium sites. The recently developed SCAN functional stands out as remaining nearly balanced in terms of magnetization across the M1-R transition and correctly predicting the ground state crystal structure. In addition to ranking current density functionals, our reference energies and densities serve as important benchmarks for future functional development.« less

The RPA Atomization Energy Puzzle.

PubMed

Ruzsinszky, Adrienn; Perdew, John P; Csonka, Gábor I

2010-01-12

There is current interest in the random phase approximation (RPA), a "fifth-rung" density functional for the exchange-correlation energy. RPA has full exact exchange and constructs the correlation with the help of the unoccupied Kohn-Sham orbitals. In many cases (uniform electron gas, jellium surface, and free atom), the correction to RPA is a short-ranged effect that is captured by a local spin density approximation (LSDA) or a generalized gradient approximation (GGA). Nonempirical density functionals for the correction to RPA were constructed earlier at the LSDA and GGA levels (RPA+), but they are constructed here at the fully nonlocal level (RPA++), using the van der Waals density functional (vdW-DF) of Langreth, Lundqvist, and collaborators. While they make important and helpful corrections to RPA total and ionization energies of free atoms, they correct the RPA atomization energies of molecules by only about 1 kcal/mol. Thus, it is puzzling that RPA atomization energies are, on average, about 10 kcal/mol lower than those of accurate values from experiment. We find here that a hybrid of 50% Perdew-Burke-Ernzerhof GGA with 50% RPA+ yields atomization energies much more accurate than either one does alone. This suggests a solution to the puzzle: While the proper correction to RPA is short-ranged in some systems, its contribution to the correlation hole can spread out in a molecule with multiple atomic centers, canceling part of the spread of the exact exchange hole (more so than in RPA or RPA+), making the true exchange-correlation hole more localized than in RPA or RPA+. This effect is not captured even by the vdW-DF nonlocality, but it requires the different kind of full nonlocality present in a hybrid functional.

Endo-Fullerene and Doped Diamond Nanocrystallite Based Models of Qubits for Solid-State Quantum Computers

NASA Technical Reports Server (NTRS)

Park, Seongjun; Srivastava, Deepak; Cho, Kyeongjae; Biegel, Bryan (Technical Monitor)

2001-01-01

Models of encapsulated 1/2 nuclear spin H-1 and P-31 atoms in fullerene and diamond nanocrystallite, respectively, are proposed and examined with ab-initio local density functional method for possible applications as single quantum bits (qubits) in solid-state quantum computers. A H-1 atom encapsulated in a fully deuterated fullerene, C(sub 20)D(sub 20), forms the first model system and ab-initio calculation shows that H-1 atom is stable in atomic state at the center of the fullerene with a barrier of about 1 eV to escape. A P-31 atom positioned at the center of a diamond nanocrystallite is the second model system, and 3 1P atom is found to be stable at the substitutional site relative to interstitial sites by 15 eV, Vacancy formation energy is 6 eV in diamond so that substitutional P-31 atom will be stable against diffusion during the formation mechanisms within the nanocrystallite. The coupling between the nuclear spin and weakly bound (valance) donor electron coupling in both systems is found to be suitable for single qubit applications, where as the spatial distributions of (valance) donor electron wave functions are found to be preferentially spread along certain lattice directions facilitating two or more qubit applications. The feasibility of the fabrication pathways for both model solid-state qubit systems within practical quantum computers is discussed with in the context of our proposed solid-state qubits.

Recent progress in density functional theory

NASA Astrophysics Data System (ADS)

Truhlar, Donald

2014-03-01

Ongoing work involves several areas of density functional theory: new methods for computing electronic excitation energies, including a new way to remove spin contamination in the spin-flip Tamm-Dancoff approximation and a configuration-interaction-corrected Tamm-Dancoff Approximation for treating conical intersections; new ways to treat open-shell states, including a reinterpreted broken-symmetry method and multi-configuration Kohn-Sham theory; a new exchange-correlation functional; new tests of density functional theory against databases for electronic transition energies and molecules and solids containing metal atoms; and applications. A selection of results will be presented. I am grateful to the following collaborators for contributions to the ongoing work: Boris Averkiev, Rebecca Carlson, Laura Fernandez, Laura Gagliardi, Chad Hoyer, Francesc Illas, Miho Isegawa, Shaohong Li, Giovanni Li Manni, Sijie Luo, Dongxia Ma, Remi Maurice, Rubén Means-Pañeda, Roberto Peverati, Nora Planas, Prasenjit Seal, Pragya Verma, Bo Wang, Xuefei Xu, Ke R. Yang, Haoyu Yu, Wenjing Zhang, and Jingjing Zheng. Supported in part by the AFOSR and U.S. DOE.

Antiferromagnetic vs. non-magnetic ε phase of solid oxygen. Periodic density functional theory studies using a localized atomic basis set and the role of exact exchange.

PubMed

Ramírez-Solís, A; Zicovich-Wilson, C M; Hernández-Lamoneda, R; Ochoa-Calle, A J

2017-01-25

The question of the non-magnetic (NM) vs. antiferromagnetic (AF) nature of the ε phase of solid oxygen is a matter of great interest and continuing debate. In particular, it has been proposed that the ε phase is actually composed of two phases, a low-pressure AF ε 1 phase and a higher pressure NM ε 0 phase [Crespo et al., Proc. Natl. Acad. Sci. U. S. A., 2014, 111, 10427]. We address this problem through periodic spin-restricted and spin-polarized Kohn-Sham density functional theory calculations at pressures from 10 to 50 GPa using calibrated GGA and hybrid exchange-correlation functionals with Gaussian atomic basis sets. The two possible configurations for the antiferromagnetic (AF1 and AF2) coupling of the 0 ≤ S ≤ 1 O 2 molecules in the (O 2 ) 4 unit cell were studied. Full enthalpy-driven geometry optimizations of the (O 2 ) 4 unit cells were done to study the pressure evolution of the enthalpy difference between the non-magnetic and both antiferromagnetic structures. We also address the evolution of structural parameters and the spin-per-molecule vs. pressure. We find that the spin-less solution becomes more stable than both AF structures above 50 GPa and, crucially, the spin-less solution yields lattice parameters in much better agreement with experimental data at all pressures than the AF structures. The optimized AF2 broken-symmetry structures lead to large errors of the a and b lattice parameters when compared with experiments. The results for the NM model are in much better agreement with the experimental data than those found for both AF models and are consistent with a completely non-magnetic (O 2 ) 4 unit cell for the low-pressure regime of the ε phase.

Reinventing atomic magnetic simulations with spin-orbit coupling

DOE PAGES

Perera, Meewanage Dilina N.; Eisenbach, Markus; Nicholson, Don M.; ...

2016-02-10

We propose a powerful extension to the combined molecular and spin dynamics method that fully captures the coupling between the atomic and spin subsystems via spin-orbit interactions. Moreover, the foundation of this method lies in the inclusion of the local magnetic anisotropies that arise as a consequence of the lattice symmetry breaking due to phonons or crystallographic defects. By using canonical simulations of bcc iron with the system coupled to a phonon heat bath, we show that our extension enables the previously unachievable angular momentum exchange between the atomic and spin degrees of freedom.

Theoretical exploration of structural, electro-optical and magnetic properties of gallium-doped silicon carbide nanotubes

NASA Astrophysics Data System (ADS)

Behzad, Somayeh; Chegel, Raad; Moradian, Rostam; Shahrokhi, Masoud

2014-09-01

The effects of gallium doping on the structural, electro-optical and magnetic properties of (8,0) silicon carbide nanotube (SiCNT) are investigated by using spin-polarized density functional theory. It is found from the calculation of the formation energies that gallium substitution for silicon atom is preferred. Our results show that gallium substitution at either single carbon or silicon atom site in SiCNT could induce spontaneous magnetization. The optical studies based on dielectric function indicate that new transition peaks and a blue shift are observed after gallium doping.

Hyperfine structure of 2Σ molecules containing alkaline-earth-metal atoms

NASA Astrophysics Data System (ADS)

Aldegunde, Jesus; Hutson, Jeremy M.

2018-04-01

Ultracold molecules with both electron spin and an electric dipole moment offer new possibilities in quantum science. We use density-functional theory to calculate hyperfine coupling constants for a selection of molecules important in this area, including RbSr, LiYb, RbYb, CaF, and SrF. We find substantial hyperfine coupling constants for the fermionic isotopes of the alkaline-earth-metal and Yb atoms. We discuss the hyperfine level patterns and Zeeman splittings expected for these molecules. The results will be important both to experiments aimed at forming ultracold open-shell molecules and to their applications.

Grassmann phase space methods for fermions. II. Field theory

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dalton, B.J., E-mail: bdalton@swin.edu.au; Jeffers, J.; Barnett, S.M.

In both quantum optics and cold atom physics, the behaviour of bosonic photons and atoms is often treated using phase space methods, where mode annihilation and creation operators are represented by c-number phase space variables, with the density operator equivalent to a distribution function of these variables. The anti-commutation rules for fermion annihilation, creation operators suggests the possibility of using anti-commuting Grassmann variables to represent these operators. However, in spite of the seminal work by Cahill and Glauber and a few applications, the use of Grassmann phase space methods in quantum-atom optics to treat fermionic systems is rather rare, thoughmore » fermion coherent states using Grassmann variables are widely used in particle physics. This paper presents a phase space theory for fermion systems based on distribution functionals, which replace the density operator and involve Grassmann fields representing anti-commuting fermion field annihilation, creation operators. It is an extension of a previous phase space theory paper for fermions (Paper I) based on separate modes, in which the density operator is replaced by a distribution function depending on Grassmann phase space variables which represent the mode annihilation and creation operators. This further development of the theory is important for the situation when large numbers of fermions are involved, resulting in too many modes to treat separately. Here Grassmann fields, distribution functionals, functional Fokker–Planck equations and Ito stochastic field equations are involved. Typical applications to a trapped Fermi gas of interacting spin 1/2 fermionic atoms and to multi-component Fermi gases with non-zero range interactions are presented, showing that the Ito stochastic field equations are local in these cases. For the spin 1/2 case we also show how simple solutions can be obtained both for the untrapped case and for an optical lattice trapping potential.« less

Spin-polarized currents generated by magnetic Fe atomic chains.

PubMed

Lin, Zheng-Zhe; Chen, Xi

2014-06-13

Fe-based devices are widely used in spintronics because of high spin-polarization and magnetism. In this work, freestanding Fe atomic chains, the thinnest wires, were used to generate spin-polarized currents due to the spin-polarized energy bands. By ab initio calculations, the zigzag structure was found to be more stable than the wide-angle zigzag structure and had a higher ratio of spin-up and spin-down currents. By our theoretical prediction, Fe atomic chains have a sufficiently long thermal lifetime only at T ≦̸ 150 K, while C atomic chains are very stable even at T = 1000 K. This means that the spintronic devices based on Fe chains could work only at low temperatures. A system constructed by a short Fe chain sandwiched between two graphene electrodes could be used as a spin-polarized current generator, while a C chain could not be used in this way. The present work may be instructive and meaningful to further practical applications based on recent technical developments on the preparation of metal atomic chains (Proc. Natl. Acad. Sci. USA 107 9055 (2010)).

Theory of spin-conserving excitation of the N-V(-) center in diamond.

PubMed

Gali, Adam; Janzén, Erik; Deák, Péter; Kresse, Georg; Kaxiras, Efthimios

2009-10-30

The negatively charged nitrogen-vacancy defect in diamond is an important atomic-scale structure that can be used as a qubit in quantum computing and as a marker in biomedical applications. Its usefulness relies on the ability to optically excite electrons between well-defined gap states, which requires a clear and detailed understanding of the relevant states and excitation processes. Here we show that by using hybrid density-functional-theory calculations in a large supercell we can reproduce the zero-phonon line and the Stokes and anti-Stokes shifts, yielding a complete picture of the spin-conserving excitation of this defect.

Structural and electronic properties of OsB2 : A hard metallic material

NASA Astrophysics Data System (ADS)

Chen, Z. Y.; Xiang, H. J.; Yang, Jinlong; Hou, J. G.; Zhu, Qingshi

2006-07-01

We calculate the structural and electronic properties of OsB2 using density functional theory with or without taking into account the spin-orbit (SO) interaction. Our results show that the bulk modulus with and without SO interactions are 364 and 365GPa , respectively, both are in good agreement with experiment (365-395GPa) . The evidence of covalent bonding of Os-B, which plays an important role to form a hard material, is indicated both in charge density, atoms in molecules analysis, and density of states analysis. The good metallicity and hardness of OsB2 might suggest its potential application as hard conductors.

Disparate ultrafast dynamics of itinerant and localized magnetic moments in gadolinium metal

PubMed Central

Frietsch, B.; Bowlan, J.; Carley, R.; Teichmann, M.; Wienholdt, S.; Hinzke, D.; Nowak, U.; Carva, K.; Oppeneer, P. M.; Weinelt, M.

2015-01-01

The Heisenberg–Dirac intra-atomic exchange coupling is responsible for the formation of the atomic spin moment and thus the strongest interaction in magnetism. Therefore, it is generally assumed that intra-atomic exchange leads to a quasi-instantaneous aligning process in the magnetic moment dynamics of spins in separate, on-site atomic orbitals. Following ultrashort optical excitation of gadolinium metal, we concurrently record in photoemission the 4f magnetic linear dichroism and 5d exchange splitting. Their dynamics differ by one order of magnitude, with decay constants of 14 versus 0.8 ps, respectively. Spin dynamics simulations based on an orbital-resolved Heisenberg Hamiltonian combined with first-principles calculations explain the particular dynamics of 5d and 4f spin moments well, and corroborate that the 5d exchange splitting traces closely the 5d spin-moment dynamics. Thus gadolinium shows disparate dynamics of the localized 4f and the itinerant 5d spin moments, demonstrating a breakdown of their intra-atomic exchange alignment on a picosecond timescale. PMID:26355196

Reduced-Density-Matrix Description of Decoherence and Relaxation Processes for Electron-Spin Systems

NASA Astrophysics Data System (ADS)

Jacobs, Verne

2017-04-01

Electron-spin systems are investigated using a reduced-density-matrix description. Applications of interest include trapped atomic systems in optical lattices, semiconductor quantum dots, and vacancy defect centers in solids. Complimentary time-domain (equation-of-motion) and frequency-domain (resolvent-operator) formulations are self-consistently developed. The general non-perturbative and non-Markovian formulations provide a fundamental framework for systematic evaluations of corrections to the standard Born (lowest-order-perturbation) and Markov (short-memory-time) approximations. Particular attention is given to decoherence and relaxation processes, as well as spectral-line broadening phenomena, that are induced by interactions with photons, phonons, nuclear spins, and external electric and magnetic fields. These processes are treated either as coherent interactions or as environmental interactions. The environmental interactions are incorporated by means of the general expressions derived for the time-domain and frequency-domain Liouville-space self-energy operators, for which the tetradic-matrix elements are explicitly evaluated in the diagonal-resolvent, lowest-order, and Markov (short-memory time) approximations. Work supported by the Office of Naval Research through the Basic Research Program at The Naval Research Laboratory.

Higher-order spin-noise spectroscopy of atomic spins in fluctuating external fields

DOE PAGES

Li, Fuxiang; Crooker, S. A.; Sinitsyn, N. A.

2016-03-09

Here, we discuss the effect of external noisy magnetic fields on mesoscopic spin fluctuations that can be probed in semiconductors and atomic vapors by means of optical spin-noise spectroscopy. We also show that conventional arguments of the law of large numbers do not apply to spin correlations induced by external fields, namely, the magnitude of the 4th-order spin cumulant grows as ~N 2 with the number N of observed spins, i.e., it is not suppressed in comparison to the 2nd-order cumulant. Moreover, this allows us to design a simple experiment to measure the 4th-order cumulant of spin fluctuations in anmore » atomic system near thermodynamic equilibrium and develop a quantitative theory that explains all observations.« less

A kilobyte rewritable atomic memory

NASA Astrophysics Data System (ADS)

Kalff, F. E.; Rebergen, M. P.; Fahrenfort, E.; Girovsky, J.; Toskovic, R.; Lado, J. L.; Fernández-Rossier, J.; Otte, A. F.

2016-11-01

The advent of devices based on single dopants, such as the single-atom transistor, the single-spin magnetometer and the single-atom memory, has motivated the quest for strategies that permit the control of matter with atomic precision. Manipulation of individual atoms by low-temperature scanning tunnelling microscopy provides ways to store data in atoms, encoded either into their charge state, magnetization state or lattice position. A clear challenge now is the controlled integration of these individual functional atoms into extended, scalable atomic circuits. Here, we present a robust digital atomic-scale memory of up to 1 kilobyte (8,000 bits) using an array of individual surface vacancies in a chlorine-terminated Cu(100) surface. The memory can be read and rewritten automatically by means of atomic-scale markers and offers an areal density of 502 terabits per square inch, outperforming state-of-the-art hard disk drives by three orders of magnitude. Furthermore, the chlorine vacancies are found to be stable at temperatures up to 77 K, offering the potential for expanding large-scale atomic assembly towards ambient conditions.

Electronic and magnetic properties of transition metal decorated monolayer GaS

NASA Astrophysics Data System (ADS)

Lin, Heng-Fu; Liu, Li-Min; Zhao, Jijun

2018-07-01

Inducing controllable magnetism in two dimensional non-magnetic materials is very important for realizing dilute magnetic semiconductor. Using density functional theory, we have systematically investigated the effect of surface adsorption of various 3d transition metal (TM) atoms (Sc-Cu) on the electronic and magnetic properties of the monolayer GaS as representative of group-IIIA metal-monochalcogenide. We find that all adatoms favor the top site on the Ga atom. All the TM atoms, except for the Cr and Mn, can bond strongly to the GaS monolayer with sizable binding energies. Moreover, the TM decorated GaS monolayers exhibit interesting magnetic properties, which arise from the strong spin-dependent hybridization of the TM 3d orbitals with S 3p and Ga 4s orbitals. After examining the magnetic interaction between two same types of TM atoms, we find that most of them exhibit antiferromagnetic coupling, while Fe and Co atoms can form long-range ferromagnetism. Furthermore, we find that the electronic properties of metal decorated systems strongly rely on the type of TM adatom and the adsorption concentration. In particular, the spin-polarized semiconducting state can be realized in Fe doped system for a large range of doping concentrations. These findings indicate that the TM decorated GaS monolayers have potential device applications in next-generation electronics and spintronics.

I.I. Rabi in Atomic, Molecular & Optical Physics Prize Talk: Strongly Interacting Fermi Gases of Atoms and Molecules

NASA Astrophysics Data System (ADS)

Zwierlein, Martin

2017-04-01

Strongly interacting fermions govern physics at all length scales, from nuclear matter to modern electronic materials and neutron stars. The interplay of the Pauli principle with strong interactions can give rise to exotic properties that we do not understand even at a qualitative level. In recent years, ultracold Fermi gases of atoms have emerged as a new type of strongly interacting fermionic matter that can be created and studied in the laboratory with exquisite control. Feshbach resonances allow for unitarity limited interactions, leading to scale invariance, universal thermodynamics and a superfluid phase transition already at 17 Trapped in optical lattices, fermionic atoms realize the Fermi-Hubbard model, believed to capture the essence of cuprate high-temperature superconductors. Here, a microscope allows for single-atom, single-site resolved detection of density and spin correlations, revealing the Pauli hole as well as anti-ferromagnetic and doublon-hole correlations. Novel states of matter are predicted for fermions interacting via long-range dipolar interactions. As an intriguing candidate we created stable fermionic molecules of NaK at ultralow temperatures featuring large dipole moments and second-long spin coherence times. In some of the above examples the experiment outperformed the most advanced computer simulations of many-fermion systems, giving hope for a new level of understanding of strongly interacting fermions.

Tunable electronic properties of partially edge-hydrogenated armchair boron-nitrogen-carbon nanoribbons.

PubMed

Alaal, Naresh; Medhekar, Nikhil; Shukla, Alok

2018-04-18

We employ a first-principles calculations based density-functional-theory (DFT) approach to study the electronic properties of partially and fully edge-hydrogenated armchair boron-nitrogen-carbon (BNC) nanoribbons (ABNCNRs), with widths between 0.85 nm to 2.3 nm. Due to the partial passivation of edges, the electrons, which do not participate in the bonding, form new energy states located near the Fermi-level. Because of these additional bands, some ABNCNRs exhibit metallic behavior, which is quite uncommon in armchair nanoribbons. Our calculations reveal that metallic behavior is observed for the following passivation patterns: (i) when the B atom from one edge and the N atom from another edge are unpassivated. (ii) when the N atoms from both the edges are unpassivated. (iii) when the C atom from one edge and the N atom from another edge are unpassivated. Furthermore, spin-polarization is also observed for certain passivation schemes, which is also quite uncommon for armchair nanoribbons. Thus, our results suggest that the ABNCNRs exhibit a wide range of electronic and magnetic properties in that the fully edge-hydrogenated ABNCNRs are direct band gap semiconductors, while the partially edge-hydrogenated ones are either semiconducting, or metallic, while simultaneously exhibiting spin polarization, based on the nature of passivation. We also find that the ribbons with larger widths are more stable as compared to the narrower ones.

Highly Nuclear-Spin-Polarized Deuterium Atoms from the UV Photodissociation of Deuterium Iodide.

PubMed

Sofikitis, Dimitris; Glodic, Pavle; Koumarianou, Greta; Jiang, Hongyan; Bougas, Lykourgos; Samartzis, Peter C; Andreev, Alexander; Rakitzis, T Peter

2017-06-09

We report a novel highly spin-polarized deuterium (SPD) source, via the photodissociation of deuterium iodide at 270 nm. I(^{2}P_{3/2}) photofragments are ionized with m-state selectivity, and their velocity distribution measured via velocity-map slice imaging, from which the D polarization is determined. The process produces ∼100% electronically polarized D at the time of dissociation, which is then converted to ∼60% nuclear D polarization after ∼1.6  ns. These production times for SPD allow collision-limited densities of ∼10^{18}  cm^{-3} and at production rates of ∼10^{21}  s^{-1} which are 10^{6} and 10^{4} times higher than conventional (Stern-Gerlach separation) methods, respectively. We discuss the production of SPD beams, and combining high-density SPD with laser fusion, to investigate polarized D-T, D-^{3}He, and D-D fusion.

Site-selective detection of vibrational modes of an iron atom in a trinuclear complex

NASA Astrophysics Data System (ADS)

Faus, Isabelle; Rackwitz, Sergej; Wolny, Juliusz A.; Banerjee, Atanu; Kelm, Harald; Krüger, Hans-Jörg; Schlage, Kai; Wille, Hans-Christian; Schünemann, Volker

2016-12-01

Nuclear inelastic scattering (NIS) experiments on the trinuclear complex [57Fe{L-N4(CH2Fc)2} (CH3CN)2](ClO4)2 have been performed. The octahedral iron ion in the complex was labelled with 57Fe and thereby exclusively the vibrational modes of this iron ion have been detected with NIS. The analysis of nuclear forward scattering (NFS) data yields a ferrous low-spin state for the 57Fe labelled iron ion. The simulation of the partial density of states (pDOS) for the octahedral low-spin iron(II) ion of the complex by density functional theory (DFT) calculations is in excellent agreement with the experimental pDOS of the complex determined from the NIS data obtained at 80 K. Thereby it was possible to assign almost each of the experimentally observed NIS bands to the corresponding molecular vibrational modes.

Scanning tunneling spectroscopy and Dirac point resonances due to a single Co adatom on gated graphene

NASA Astrophysics Data System (ADS)

Saffarzadeh, Alireza; Kirczenow, George

2012-06-01

Based on the standard tight-binding model of the graphene π-band electronic structure, the extended Hückel model for the adsorbate and graphene carbon atoms, and spin splittings estimated from density functional theory (DFT), the Dirac point resonances due to a single cobalt atom on graphene are studied. The relaxed geometry of the magnetic adsorbate and the graphene is calculated using DFT. The system shows strong spin polarization in the vicinity of the graphene Dirac point energy for all values of the gate voltage, due to the spin splitting of Co 3d orbitals. We also model the differential conductance spectra for this system that have been measured in the scanning tunneling microscopy (STM) experiments of Brar [Nat. Phys.1745-247310.1038/nphys1807 7, 43 (2011)]. We interpret the experimentally observed behavior of the S-peak in the STM differential conductance spectrum as evidence of tunneling between the STM tip and a cobalt-induced Dirac point resonant state of the graphene, via a Co 3d orbital. The cobalt ionization state which is determined by the energy position of the resonance can be tuned by gate voltage, similar to that seen in the experiment.

Optical fingerprint of non-covalently functionalized transition metal dichalcogenides

NASA Astrophysics Data System (ADS)

Feierabend, Maja; Malic, Ermin; Knorr, Andreas; Berghäuser, Gunnar

2017-09-01

Atomically thin transition metal dichalcogenides (TMDs) hold promising potential for applications in optoelectronics. Due to their direct band gap and the extraordinarily strong Coulomb interaction, TMDs exhibit efficient light-matter coupling and tightly bound excitons. Moreover, large spin orbit coupling in combination with circular dichroism allows for spin and valley selective optical excitation. As atomically thin materials, they are very sensitive to changes in the surrounding environment. This motivates a functionalization approach, where external molecules are adsorbed to the materials surface to tailor its optical properties. Here, we apply the density matrix theory to investigate the potential of non-covalently functionalized monolayer TMDs. Considering exemplary molecules with a strong dipole moment, we predict spectral redshifts and the appearance of an additional side peak in the absorption spectrum of functionalized TMDs. We show that the molecular characteristics, e.g. coverage, orientation and dipole moment, crucially influence the optical properties of TMDs, leaving a unique optical fingerprint in the absorption spectrum. Furthermore, we find that the molecular dipole moments open a channel for coherent intervalley coupling between the high-symmetry K and K\\prime points which may create new possibilities for spin-valleytronics application.

Spin-polarized structural, elastic, electronic and magnetic properties of half-metallic ferromagnetism in V-doped ZnSe

NASA Astrophysics Data System (ADS)

Monir, M. El Amine.; Baltache, H.; Murtaza, G.; Khenata, R.; Ahmed, Waleed K.; Bouhemadou, A.; Omran, S. Bin; Seddik, T.

2015-01-01

Based on first principles spin-polarized density functional theory, the structural, elastic electronic and magnetic properties of Zn1-xVxSe (for x=0.25, 0.50, 0.75) in zinc blende structure have been studied. The investigation was done using the full-potential augmented plane wave method as implemented in WIEN2k code. The exchange-correlation potential was treated with the generalized gradient approximation PBE-GGA for the structural and elastic properties. Moreover, the PBE-GGA+U approximation (where U is the Hubbard correlation terms) is employed to treat the "d" electrons properly. A comparative study between the band structures, electronic structures, total and partial densities of states and local moments calculated within both GGA and GGA+U schemes is presented. The analysis of spin-polarized band structure and density of states shows the half-metallic ferromagnetic character and are also used to determine s(p)-d exchange constants N0α (conduction band) and N0β (valence band) due to Se(4p)-V(3d) hybridization. It has been clearly evidence that the magnetic moment of V is reduced from its free space change value of 3 μB and the minor atomic magnetic moment on Zn and Se are generated.

Theoretical study of triplet state properties of free-base porphin

NASA Astrophysics Data System (ADS)

Loboda, Oleksandr; Tunell, Ingvar; Minaev, Boris; Ågren, Hans

2005-06-01

This paper presents results and analysis of various properties of the triplet state of free-base porphin (FBP) as calculated by density-functional theory. The radiative lifetime of phosphorescence lines and microwave signals in optical detection of magnetic resonance (ODMR) spectra are obtained using the B3LYP hybrid density-functional and the quadratic response method. The zero-field splitting (ZFS) in the lowest triplet state, a3 B2u, of FBP is calculated as an expectation value of spin-spin coupling operator using the self-consistent field wavefunction. The second-order contribution to ZFS from the spin-orbit coupling operator is found to be almost negligible. The interpretation of the ODMR spectrum is completed by computing the hyperfine tensors of the 14N, 13C and hydrogen atoms in the lowest triplet state. The most intense phosphorescence emission corresponds to the Tz-spin-sublevel of the a3 B2u state, where the z-axis lies in the N-H direction of the FBP molecule in a qualitative agreement with ODMR data. The results indicate that the observed decay of the lowest triplet state of FBP molecule is determined by non-radiative deactivation. The calculated radiative rate constant for the Tz-spin-sublevel kz = 2.65 × 10-3 s-1 is in agreement with the value kz ≃ 2 × 10-3 s-1, estimated by van Dorp et al. [W. van Dorp, W. Schoemaker, M. Soma, J. van der Waals, Mol. Phys. 30 (1975) 1701] from kinetic analysis of microwave-induced fluorescent signals. The correct prediction of the spin quantization axis of the most active spin sublevel and of its radiative lifetime in the lowest triplet state of the FBP molecule is taken as a proof of capability of the quadratic response time-dependent density-functional theory.

Comparative analysis of local spin definitions.

PubMed

Herrmann, Carmen; Reiher, Markus; Hess, Bernd A

2005-01-15

This work provides a survey of the definition of electron spin as a local property and its dependence on several parameters in actual calculations. We analyze one-determinant wave functions constructed from Hartree-Fock and, in particular, from Kohn-Sham orbitals within the collinear approach to electron spin. The scalar total spin operators S2 and Sz are partitioned by projection operators, as introduced by Clark and Davidson, in order to obtain local spin operators SASB and SzA, respectively. To complement the work of Davidson and co-workers, we analyze some features of local spins which have not yet been discussed in sufficient depth. The dependence of local spin on the choice of basis set, density functional, and projector is studied. We also discuss the results of Sz partitioning and show that SzA values depend less on these parameters than SASB values. Furthermore, we demonstrate that for small organic test molecules, a partitioning of Sz with preorthogonalized Lowdin projectors yields nearly the same results as one obtains using atoms-in-molecules projectors. In addition, the physical significance of nonzero SASB values for closed-shell molecules is investigated. It is shown that due to this problem, SASB values are useful for calculations of relative spin values, but not for absolute local spins, where SzA values appear to be better suited.

Quasi 2D electronic states with high spin-polarization in centrosymmetric MoS2 bulk crystals

NASA Astrophysics Data System (ADS)

Gehlmann, Mathias; Aguilera, Irene; Bihlmayer, Gustav; Młyńczak, Ewa; Eschbach, Markus; Döring, Sven; Gospodarič, Pika; Cramm, Stefan; Kardynał, Beata; Plucinski, Lukasz; Blügel, Stefan; Schneider, Claus M.

2016-06-01

Time reversal dictates that nonmagnetic, centrosymmetric crystals cannot be spin-polarized as a whole. However, it has been recently shown that the electronic structure in these crystals can in fact show regions of high spin-polarization, as long as it is probed locally in real and in reciprocal space. In this article we present the first observation of this type of compensated polarization in MoS2 bulk crystals. Using spin- and angle-resolved photoemission spectroscopy (ARPES), we directly observed a spin-polarization of more than 65% for distinct valleys in the electronic band structure. By additionally evaluating the probing depth of our method, we find that these valence band states at the point in the Brillouin zone are close to fully polarized for the individual atomic trilayers of MoS2, which is confirmed by our density functional theory calculations. Furthermore, we show that this spin-layer locking leads to the observation of highly spin-polarized bands in ARPES since these states are almost completely confined within two dimensions. Our findings prove that these highly desired properties of MoS2 can be accessed without thinning it down to the monolayer limit.

MBE growth and FMR, BLS and MOKE studies of exchange coupling in Fe whisker/Cr/Fe(001) and in Fe/Cu/Fe(001) 'loose spin' structures

NASA Astrophysics Data System (ADS)

Heinrich, B.; From, M.; Cochran, J. F.; Kowalewski, M.; Atlan, D.; Celinski, Z.; Myrtle, K.

1995-02-01

The exchange coupling has been studied in structures which consist of two ferromagnetic layers separated by non-ferromagnetic spacers (trilayers). The exchange coupling was measured using FMR and BLS techniques in the temperature range 77-400 K. Two systems were investigated: (a) Fe whisker/Cr/Fe(001) and (b) Fe/Cr/Fe(001). The oscillatory thickness dependence of the exchange coupling through a spin-density wave Cr spacer will be discussed and compared with recent data obtained by other groups. Cu interlayers were deposited either in a pure form, or a single monolayer of {Cu}/{Fe} alloy ('loose spins') was inserted between two pure bcc Cu(001) layers. Several such 'loose spin' structures were engineered to test the behavior of 'loose spin' structures. It was found that the presence of Fe impurity atoms has a strong tendency to decrease the direct bilinear exchange coupling. The contribution of 'loose spins' to the exchange coupling can be made significant, and even dominant, by a suitable choice of the RKKY coupling energy between the 'loose spins' and the surrounding ferromagnetic layers.

Designing exotic many-body states of atomic spin and motion in photonic crystals.

PubMed

Manzoni, Marco T; Mathey, Ludwig; Chang, Darrick E

2017-03-08

Cold atoms coupled to photonic crystals constitute an exciting platform for exploring quantum many-body physics. For example, such systems offer the potential to realize strong photon-mediated forces between atoms, which depend on the atomic internal (spin) states, and where both the motional and spin degrees of freedom can exhibit long coherence times. An intriguing question then is whether exotic phases could arise, wherein crystalline or other spatial patterns and spin correlations are fundamentally tied together, an effect that is atypical in condensed matter systems. Here, we analyse one realistic model Hamiltonian in detail. We show that this previously unexplored system exhibits a rich phase diagram of emergent orders, including spatially dimerized spin-entangled pairs, a fluid of composite particles comprised of joint spin-phonon excitations, phonon-induced Néel ordering, and a fractional magnetization plateau associated with trimer formation.

Spin-splitting calculation for zincblende semiconductors using an atomic bond-orbital model.

PubMed

Kao, Hsiu-Fen; Lo, Ikai; Chiang, Jih-Chen; Chen, Chun-Nan; Wang, Wan-Tsang; Hsu, Yu-Chi; Ren, Chung-Yuan; Lee, Meng-En; Wu, Chieh-Lung; Gau, Ming-Hong

2012-10-17

We develop a 16-band atomic bond-orbital model (16ABOM) to compute the spin splitting induced by bulk inversion asymmetry in zincblende materials. This model is derived from the linear combination of atomic-orbital (LCAO) scheme such that the characteristics of the real atomic orbitals can be preserved to calculate the spin splitting. The Hamiltonian of 16ABOM is based on a similarity transformation performed on the nearest-neighbor LCAO Hamiltonian with a second-order Taylor expansion k at the Γ point. The spin-splitting energies in bulk zincblende semiconductors, GaAs and InSb, are calculated, and the results agree with the LCAO and first-principles calculations. However, we find that the spin-orbit coupling between bonding and antibonding p-like states, evaluated by the 16ABOM, dominates the spin splitting of the lowest conduction bands in the zincblende materials.

Dynamical Negative Differential Resistance in Antiferromagnetically Coupled Few-Atom Spin Chains

NASA Astrophysics Data System (ADS)

Rolf-Pissarczyk, Steffen; Yan, Shichao; Malavolti, Luigi; Burgess, Jacob A. J.; McMurtrie, Gregory; Loth, Sebastian

2017-11-01

We present the appearance of negative differential resistance (NDR) in spin-dependent electron transport through a few-atom spin chain. A chain of three antiferromagnetically coupled Fe atoms (Fe trimer) was positioned on a Cu2 N /Cu (100 ) surface and contacted with the spin-polarized tip of a scanning tunneling microscope, thus coupling the Fe trimer to one nonmagnetic and one magnetic lead. Pronounced NDR appears at the low bias of 7 mV, where inelastic electron tunneling dynamically locks the atomic spin in a long-lived excited state. This causes a rapid increase of the magnetoresistance between the spin-polarized tip and Fe trimer and quenches elastic tunneling. By varying the coupling strength between the tip and Fe trimer, we find that in this transport regime the dynamic locking of the Fe trimer competes with magnetic exchange interaction, which statically forces the Fe trimer into its high-magnetoresistance state and removes the NDR.

Superfluid-Mott insulator transition of spin-1 bosons in an optical lattice

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tsuchiya, Shunji; Department of Physics, University of Toronto, Toronto, Ontario, M5S 1A7; Kurihara, Susumu

2004-10-01

We study the superfluid-Mott insulator (SF-MI) transition of spin-1 bosons interacting antiferromagnetically in an optical lattice. Starting from a Bose-Hubbard tight-binding model for spin-1 bosons, we obtain the zero-temperature phase diagram by a mean-field approximation. We find that the MI phase with an even number of atoms per site is a spin singlet state, while the MI phase with an odd number of atoms per site has spin 1 at each site in the limit of t=0, where t is the hopping matrix element. We also show that the superfluid phase is a polar state as in the case formore » a spin-1 Bose condensate in a harmonic trap. It is found that the MI phase is strongly stabilized against the SF-MI transition when the number of atoms per site is even, due to the formation of singlet pairs. We derive the effective spin Hamiltonian for the MI phase with one atom per site and briefly discuss the spin order in the MI phase.« less

Improved spin squeezing of an atomic ensemble through internal state control

NASA Astrophysics Data System (ADS)

Hemmer, Daniel; Montano, Enrique; Deutsch, Ivan; Jessen, Poul

2016-05-01

Squeezing of collective atomic spins is typically generated by quantum backaction from a QND measurement of the relevant spin component. In this scenario the degree of squeezing is determined by the measurement resolution relative to the quantum projection noise (QPN) of a spin coherent state (SCS). Greater squeezing can be achieved through optimization of the 3D geometry of probe and atom cloud, or by placing the atoms in an optical cavity. We explore here a complementary strategy that relies on quantum control of the large internal spin available in alkali atoms such as Cs. Using a combination of rf and uw magnetic fields, we coherently map the internal spins in our ensemble from the SCS (| f = 4, m = 4>) to a ``cat'' state which is an equal superposition of | f = 4, m = 4>and | f = 4, m = -4>. This increases QPN by a factor of 2 f = 8 relative to the SCS, and therefore the amount of backaction and spin-spin entanglement produced by our QND measurement. In a final step, squeezing generated in the cat state basis can be mapped back to the SCS basis, where it corresponds to increased squeezing of the physical spin. Our experiments suggest that up to 8dB of metrologically useful squeezing can be generated in this way, compared to ~ 3 dB in an otherwise identical experiment starting from a SCS.

Atomic orbital-based SOS-MP2 with tensor hypercontraction. I. GPU-based tensor construction and exploiting sparsity

NASA Astrophysics Data System (ADS)

Song, Chenchen; Martínez, Todd J.

2016-05-01

We present a tensor hypercontracted (THC) scaled opposite spin second order Møller-Plesset perturbation theory (SOS-MP2) method. By using THC, we reduce the formal scaling of SOS-MP2 with respect to molecular size from quartic to cubic. We achieve further efficiency by exploiting sparsity in the atomic orbitals and using graphical processing units (GPUs) to accelerate integral construction and matrix multiplication. The practical scaling of GPU-accelerated atomic orbital-based THC-SOS-MP2 calculations is found to be N2.6 for reference data sets of water clusters and alanine polypeptides containing up to 1600 basis functions. The errors in correlation energy with respect to density-fitting-SOS-MP2 are less than 0.5 kcal/mol for all systems tested (up to 162 atoms).

Atomic orbital-based SOS-MP2 with tensor hypercontraction. I. GPU-based tensor construction and exploiting sparsity.

PubMed

Song, Chenchen; Martínez, Todd J

2016-05-07

We present a tensor hypercontracted (THC) scaled opposite spin second order Møller-Plesset perturbation theory (SOS-MP2) method. By using THC, we reduce the formal scaling of SOS-MP2 with respect to molecular size from quartic to cubic. We achieve further efficiency by exploiting sparsity in the atomic orbitals and using graphical processing units (GPUs) to accelerate integral construction and matrix multiplication. The practical scaling of GPU-accelerated atomic orbital-based THC-SOS-MP2 calculations is found to be N(2.6) for reference data sets of water clusters and alanine polypeptides containing up to 1600 basis functions. The errors in correlation energy with respect to density-fitting-SOS-MP2 are less than 0.5 kcal/mol for all systems tested (up to 162 atoms).

Crystal structure and phase stability in Fe{sub 1{minus}x}Co{sub x} from AB initio theory

DOE Office of Scientific and Technical Information (OSTI.GOV)

Soederlind, P.; Abrikosov, I.A.; James, P.

1996-06-01

For alloys between Fe and Co, their magnetic properties determine their structure. From the occupation of d states, a phase diagram is expected which depend largely on the spin polarization. A method more elaborate than canonical band models is used to calculate the spin moment and crystal structure energies. This method was the multisublattice generalization of the coherent potential approximation in conjunction with the Linear-Muffin-Tin-Orbital method in the atomic sphere approximation. To treat itinerant magnetism, the Vosko-Wilk-Nusair parameterization was used for the local spin density approximation. The fcc, bcc, and hcp phases were studied as completely random alloys, while themore » {alpha}{prime} phase for off-stoichiometries were considered as partially ordered. Results are compared with experiment and canonical band model.« less

Density-Functional Theory with Optimized Effective Potential and Self-Interaction Correction for the Double Ionization of He and Be Atoms

NASA Astrophysics Data System (ADS)

Heslar, John; Telnov, Dmitry; Chu, Shih-I.

2012-06-01

We present a self-interaction-free (SIC) time-dependent density-functional theory (TDDFT) for the treatment of double ionization processes of many-electron systems. The method is based on the Krieger-Li-Iafrate (KLI) treatment of the optimized effective potential (OEP) theory and the incorporation of an explicit self-interaction correction (SIC) term. In the framework of the time-dependent density functional theory, we have performed 3D calculations of double ionization of He and Be atoms by strong near-infrared laser fields. We make use of the exchange-correlation potential with the integer discontinuity which improves the description of the double ionization process. We found that proper description of the double ionization requires the TDDFT exchange-correlation potential with the discontinuity with respect to the variation of the spin particle numbers (SPN) only. The results for the intensity-dependent probabilities of single and double ionization are presented and reproduce the famous ``knee'' structure.

Magnetization distribution and spin transport of graphene/h-BN/graphene nanoribbon-based magnetic tunnel junction

NASA Astrophysics Data System (ADS)

Zhang, Y.; Yan, X. H.; Guo, Y. D.; Xiao, Y.

2017-09-01

Motivated by recent electronic transport measurement of boron nitride-graphene hybrid atomic layers, we studied magnetization distribution, transmission and current-bias relation of graphene/h-BN/graphene (C/BN/C) nanoribbon-based magnetic tunnel junctions (MTJ) based on density functional theory and non-equilibrium Green's function methods. Three types of MTJs, i.e. asymmetric, symmetric (S) and symmetric (SS), and two types of lead magnetization alignment, i.e. parallel (PC) and antiparallel (APC), are considered. The results show that the magnetization distribution is closely related to the interface structure. Especially for asymmetric MTJ, the B/N atoms at the C/BN interface are spin-polarized and give finite magnetic moments. More interesting, it is found that the APC transmission of asymmetric MTJ with the thinnest barrier dominates over the PC one. By analyzing the projected density of states, one finds that the unusual higher APC transmission than PC is due to the coupling of electronic states of left ZGNR and right ZGNR. By integrating transmission, we calculate the current-bias voltage relation and find that the APC current is larger than PC current at small bias voltage and therefore reproduces a negative tunnel magnetoresistance. The results reported here will be useful and important for the design of C/BN/C-based MTJ.

Ab initio DFT+U study of He atom incorporation into UO(2) crystals.

PubMed

Gryaznov, Denis; Heifets, Eugene; Kotomin, Eugene

2009-09-07

We present and discuss results of the density functional theory (DFT) for perfect UO(2) crystals with He atoms in octahedral interstitial positions therein. We have calculated basic bulk crystal properties and He incorporation energies into the low temperature anti-ferromagnetic UO(2) phase using several exchange-correlation functionals within the spin-polarized local density (LDA) and generalized gradient (GGA) approximations. In all DFT calculations we included the on-site correlation corrections using the Hubbard model (DFT+U approach). We analysed a potential crystalline symmetry reduction from tetragonal down to orthorhombic structure and confirmed the presence of the Jahn-Teller effect in a perfect UO(2). We discuss also the problem of a conducting electronic state arising when He is placed into a tetragonal antiferromagnetic phase of UO(2) commonly used in defect modelling. Consequently, we found a specific monoclinic lattice distortion which allowed us to restore the semiconducting state and properly estimate He incorporation energies. Unlike the bulk properties, the He incorporation energy strongly depends on several factors, including the supercell size, the use of spin polarization, the exchange-correlation functionals and on-site correlation corrections. We compare our results for the He incorporation with the previous shell model and ab initio DFT calculations.

Computational study of the electronic structure and magnetic properties of the Ni-C state in [NiFe] hydrogenases including the second coordination sphere.

PubMed

Kampa, Mario; Lubitz, Wolfgang; van Gastel, Maurice; Neese, Frank

2012-12-01

[NiFe] hydrogenases catalyze the reversible formation of H(2). The [NiFe] heterobimetallic active site is rich in redox states. Here, we investigate the key catalytic state Ni-C of Desulfovibrio vulgaris Miyazaki F hydrogenase using a cluster model that includes the truncated amino acids of the entire second coordination sphere of the enzyme. The optimized geometries, computed g tensors, hyperfine coupling constants, and IR stretching frequencies all agree well with experimental values. For the hydride in the bridging position, only a single minimum on the potential energy surface is found, indicating that the hydride bridges and binds to both nickel and iron. The influence of the second coordination sphere on the electronic structure is investigated by comparing results from the large cluster models with truncated models. The largest interactions of the second coordination sphere with the active site concern the hydrogen bonds with the cyanide ligands, which modulate the bond between iron and these ligands. Secondly, the electronic structure of the active site is found to be sensitive to the protonation state of His88. This residue forms a hydrogen bond with the spin-carrying sulfur atom of Cys549, which in turn tunes the spin density at the nickel and coordinating sulfur atoms. In addition, the unequal distribution of spin density over the equatorial cysteine residues results from different orientations of the cysteine side chains, which are kept in their particular orientation by the secondary structure of the protein.

Atomic-Scale Nuclear Spin Imaging Using Quantum-Assisted Sensors in Diamond

NASA Astrophysics Data System (ADS)

Ajoy, A.; Bissbort, U.; Lukin, M. D.; Walsworth, R. L.; Cappellaro, P.

2015-01-01

Nuclear spin imaging at the atomic level is essential for the understanding of fundamental biological phenomena and for applications such as drug discovery. The advent of novel nanoscale sensors promises to achieve the long-standing goal of single-protein, high spatial-resolution structure determination under ambient conditions. In particular, quantum sensors based on the spin-dependent photoluminescence of nitrogen-vacancy (NV) centers in diamond have recently been used to detect nanoscale ensembles of external nuclear spins. While NV sensitivity is approaching single-spin levels, extracting relevant information from a very complex structure is a further challenge since it requires not only the ability to sense the magnetic field of an isolated nuclear spin but also to achieve atomic-scale spatial resolution. Here, we propose a method that, by exploiting the coupling of the NV center to an intrinsic quantum memory associated with the nitrogen nuclear spin, can reach a tenfold improvement in spatial resolution, down to atomic scales. The spatial resolution enhancement is achieved through coherent control of the sensor spin, which creates a dynamic frequency filter selecting only a few nuclear spins at a time. We propose and analyze a protocol that would allow not only sensing individual spins in a complex biomolecule, but also unraveling couplings among them, thus elucidating local characteristics of the molecule structure.

Predicting critical temperatures of iron(II) spin crossover materials: Density functional theory plus U approach

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, Yachao, E-mail: yczhang@nano.gznc.edu.cn

2014-12-07

A first-principles study of critical temperatures (T{sub c}) of spin crossover (SCO) materials requires accurate description of the strongly correlated 3d electrons as well as much computational effort. This task is still a challenge for the widely used local density or generalized gradient approximations (LDA/GGA) and hybrid functionals. One remedy, termed density functional theory plus U (DFT+U) approach, introduces a Hubbard U term to deal with the localized electrons at marginal computational cost, while treats the delocalized electrons with LDA/GGA. Here, we employ the DFT+U approach to investigate the T{sub c} of a pair of iron(II) SCO molecular crystals (αmore » and β phase), where identical constituent molecules are packed in different ways. We first calculate the adiabatic high spin-low spin energy splitting ΔE{sub HL} and molecular vibrational frequencies in both spin states, then obtain the temperature dependent enthalpy and entropy changes (ΔH and ΔS), and finally extract T{sub c} by exploiting the ΔH/T − T and ΔS − T relationships. The results are in agreement with experiment. Analysis of geometries and electronic structures shows that the local ligand field in the α phase is slightly weakened by the H-bondings involving the ligand atoms and the specific crystal packing style. We find that this effect is largely responsible for the difference in T{sub c} of the two phases. This study shows the applicability of the DFT+U approach for predicting T{sub c} of SCO materials, and provides a clear insight into the subtle influence of the crystal packing effects on SCO behavior.« less

Structural, optical, and spin properties of hydrogenated amorphous silicon-germanium alloys

NASA Astrophysics Data System (ADS)

Stutzmann, M.; Street, R. A.; Tsai, C. C.; Boyce, J. B.; Ready, S. E.

1989-07-01

We report on a detailed study of structural and electronic properties of hydrogenated amorphous silicon-germanium alloys deposited by rf glow discharge from SiH4 and GeH4 in a diode reactor. The chemical composition of the alloys is related to the deposition conditions, with special emphasis on preferential incorporation of Ge into the solid phase and on the role of inert dilutant gases. Hydrogen bonding in the alloys is investigated with nuclear magnetic resonance and vibrational (Raman and infrared) spectroscopy. The optical properties of a-SiGe:H samples deposited under optimal conditions are analyzed with the help of subgap absorption measurements and band-tail luminescence for the entire range of alloy composi-tions. A large part of the article describes an investigation of the electron-spin-resonance response of undoped alloys. The spin density associated with dangling bond defects localized on Si and Ge atoms has been measured as a function of alloy composition for optimized material. In addition, the dependence of the two defect densities on the detailed deposition conditions (rf power, substrate temperature, and dilution) has been determined in a systematic way for alloys deposited from a plasma with a fixed SiH4/GeH4ratio. The results of this study, especially the preferential creation of Ge dangling bonds, are discussed in the context of our structural data. Furthermore, spin resonance is employed to investigate the light-induced degradation (Staebler-Wronski effect) of a-SiGe:H. Finally, the changes of the spin-resonance spectra of a-Si0.7 Ge0.3 :H upon substitutional doping with phosphorus and boron have been obtained experimentally, and are used to construct a model for the electronic density of states in this material.

Hydrodynamics of Normal Atomic Gases with Spin-orbit Coupling

PubMed Central

Hou, Yan-Hua; Yu, Zhenhua

2015-01-01

Successful realization of spin-orbit coupling in atomic gases by the NIST scheme opens the prospect of studying the effects of spin-orbit coupling on many-body physics in an unprecedentedly controllable way. Here we derive the linearized hydrodynamic equations for the normal atomic gases of the spin-orbit coupling by the NIST scheme with zero detuning. We show that the hydrodynamics of the system crucially depends on the momentum susceptibilities which can be modified by the spin-orbit coupling. We reveal the effects of the spin-orbit coupling on the sound velocities and the dipole mode frequency of the gases by applying our formalism to the ideal Fermi gas. We also discuss the generalization of our results to other situations. PMID:26483090

Hydrodynamics of Normal Atomic Gases with Spin-orbit Coupling.

PubMed

Hou, Yan-Hua; Yu, Zhenhua

2015-10-20

Successful realization of spin-orbit coupling in atomic gases by the NIST scheme opens the prospect of studying the effects of spin-orbit coupling on many-body physics in an unprecedentedly controllable way. Here we derive the linearized hydrodynamic equations for the normal atomic gases of the spin-orbit coupling by the NIST scheme with zero detuning. We show that the hydrodynamics of the system crucially depends on the momentum susceptibilities which can be modified by the spin-orbit coupling. We reveal the effects of the spin-orbit coupling on the sound velocities and the dipole mode frequency of the gases by applying our formalism to the ideal Fermi gas. We also discuss the generalization of our results to other situations.

Enhanced Spin Squeezing in Atomic Ensembles via Control of the Internal Spin States

NASA Astrophysics Data System (ADS)

Shojaee, Ezad; Norris, Leigh; Baragiola, Ben; Montano, Enrique; Hemmer, Daniel; Jessen, Poul; Deutsch, Ivan

2015-05-01

Abstract: We study the process by which the collective spin squeezing of an ensemble of Cesium atoms is enhanced by control of the internal spin state of the atoms. By increasing the initial atomic projection noise, one can enhance the Faraday interaction that entangles the atoms with a probe. The light acts as a quantum bus for creating atom-atom entanglement via measurement backaction. Further control can be used to transfer this entanglement to metrologically useful squeezing. We numerically simulate this protocol by a stochastic master equation, including QND measurement and optical pumping, which accounts for decoherence and transfer of coherences between magnetic sub-levels. We study the tradeoff between the enhanced entangling interaction and increased rates of decoherence for different initial state preparations. Under realistic conditions, we find that we can achieve squeezing with a ``CAT-State'' superpostion |F = 4, Mz = 4> + |F, Mz = -4> of ~ 9.9 dB and for the spin coherent state |F = 4, Mx = 4> of ~ 7.5 dB. The increased entanglement enabled by the CAT state preparation is partially, but not completely reduced by the increased fragility to decoherence. National Science Foundation.

Anisotropic quantum quench in the presence of frustration or background gauge fields: A probe of bulk currents and topological chiral edge modes

NASA Astrophysics Data System (ADS)

Killi, Matthew; Trotzky, Stefan; Paramekanti, Arun

2012-12-01

Bosons and fermions, in the presence of frustration or background gauge fields, can form many-body ground states that support equilibrium charge or spin currents. Motivated by the experimental creation of frustration or synthetic gauge fields in ultracold atomic systems, we propose a general scheme by which making a sudden anisotropic quench of the atom tunneling across the lattice and tracking the ensuing density modulations provides a powerful and gauge-invariant route to probing diverse equilibrium current patterns. Using illustrative examples of trapped superfluid Bose and normal Fermi systems in the presence of artificial magnetic fluxes on square lattices, and frustrated bosons in a triangular lattice, we show that this scheme to probe equilibrium bulk current order works independent of particle statistics. We also show that such quenches can detect chiral edge modes in gapped topological states, such as quantum Hall or quantum spin Hall insulators.

Monatomic Au wire with a magnetic Ni impurity: Electronic structure and ballistic conductance

NASA Astrophysics Data System (ADS)

Miura, Yoshio; Mazzarello, Riccardo; Dal Corso, Andrea; Smogunov, Alexander; Tosatti, Erio

2008-11-01

The influence of a magnetic impurity (Ni atom) on the electronic, magnetic, and Landauer conductance properties of a monatomic Au wire is studied by first-principles density-functional calculations. We compare two adsorption geometries: bridge and substitutional. We find that the Ni atom remains magnetic in both cases; however, in the bridge geometry, the total spin is close to 1/2 and the symmetry of the hole is d3z2-r2 while in substitutional it is larger than 1/2 with two degenerate holes with symmetry dyz and dzx . By using the Büttiker-Landauer theory, we find that in the first case the ideal, frozen spin conductance is somewhat diminished by the Ni impurity, although quite sensitive to calculation details such as the position of the empty Ni d and s states, while in the substitutional case conductance remains close to the ideal value G0 (=2e2/h) of the pristine gold wire.

Theoretical prediction of nuclear magnetic shieldings and indirect spin-spin coupling constants in 1,1-, cis-, and trans-1,2-difluoroethylenes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nozirov, Farhod, E-mail: teobaldk@gmail.com, E-mail: farhod.nozirov@gmail.com; Stachów, Michał, E-mail: michal.stachow@gmail.com; Kupka, Teobald, E-mail: teobaldk@gmail.com, E-mail: farhod.nozirov@gmail.com

2014-04-14

A theoretical prediction of nuclear magnetic shieldings and indirect spin-spin coupling constants in 1,1-, cis- and trans-1,2-difluoroethylenes is reported. The results obtained using density functional theory (DFT) combined with large basis sets and gauge-independent atomic orbital calculations were critically compared with experiment and conventional, higher level correlated electronic structure methods. Accurate structural, vibrational, and NMR parameters of difluoroethylenes were obtained using several density functionals combined with dedicated basis sets. B3LYP/6-311++G(3df,2pd) optimized structures of difluoroethylenes closely reproduced experimental geometries and earlier reported benchmark coupled cluster results, while BLYP/6-311++G(3df,2pd) produced accurate harmonic vibrational frequencies. The most accurate vibrations were obtained using B3LYP/6-311++G(3df,2pd)more » with correction for anharmonicity. Becke half and half (BHandH) density functional predicted more accurate {sup 19}F isotropic shieldings and van Voorhis and Scuseria's τ-dependent gradient-corrected correlation functional yielded better carbon shieldings than B3LYP. A surprisingly good performance of Hartree-Fock (HF) method in predicting nuclear shieldings in these molecules was observed. Inclusion of zero-point vibrational correction markedly improved agreement with experiment for nuclear shieldings calculated by HF, MP2, CCSD, and CCSD(T) methods but worsened the DFT results. The threefold improvement in accuracy when predicting {sup 2}J(FF) in 1,1-difluoroethylene for BHandH density functional compared to B3LYP was observed (the deviations from experiment were −46 vs. −115 Hz)« less

Enhanced squeezing of a collective spin via control of its qudit subsystems.

PubMed

Norris, Leigh M; Trail, Collin M; Jessen, Poul S; Deutsch, Ivan H

2012-10-26

Unitary control of qudits can improve the collective spin squeezing of an atomic ensemble. Preparing the atoms in a state with large quantum fluctuations in magnetization strengthens the entangling Faraday interaction. The resulting increase in interatomic entanglement can be converted into metrologically useful spin squeezing. Further control can squeeze the internal atomic spin without compromising entanglement, providing an overall multiplicative factor in the collective squeezing. We model the effects of optical pumping and study the tradeoffs between enhanced entanglement and decoherence. For realistic parameters we see improvements of ~10 dB.

Optical and Electron Spin Resonance Studies of Destruction of Porous Structures Formed by Nitrogen-Rare Gas Nanoclusters in Bulk Superfluid Helium

NASA Astrophysics Data System (ADS)

McColgan, Patrick T.; Meraki, Adil; Boltnev, Roman E.; Lee, David M.; Khmelenko, Vladimir V.

2017-04-01

We studied optical and electron spin resonance spectra during destruction of porous structures formed by nitrogen-rare gas (RG) nanoclusters in bulk superfluid helium containing high concentrations of stabilized nitrogen atoms. Samples were created by injecting products of a radio frequency discharge of nitrogen-rare gas-helium gas mixtures into bulk superfluid helium. These samples have a high energy density allowing the study of energy release in chemical processes inside of nanocluster aggregates. The rare gases used in the studies were neon, argon, and krypton. We also studied the effects of changing the relative concentrations between nitrogen and rare gas on thermoluminescence spectra during destruction of the samples. At the beginning of the destructions, α -group of nitrogen atoms, Vegard-Kaplan bands of N_2 molecules, and β -group of O atoms were observed. The final destruction of the samples were characterized by a series bright flashes. Spectra obtained during these flashes contain M- and β -bands of NO molecules, the intensities of which depend on the concentration of molecular nitrogen in the gas mixture as well as the type of rare gas present in the gas mixture.

Giant interfacial perpendicular magnetic anisotropy in Fe/CuIn 1 -xGaxSe2 beyond Fe/MgO

NASA Astrophysics Data System (ADS)

Masuda, Keisuke; Kasai, Shinya; Miura, Yoshio; Hono, Kazuhiro

2017-11-01

We study interfacial magnetocrystalline anisotropies in various Fe/semiconductor heterostructures by means of first-principles calculations. We find that many of those systems show perpendicular magnetic anisotropy (PMA) with a positive value of the interfacial anisotropy constant Ki. In particular, the Fe/CuInSe 2 interface has a large Ki of ˜2.3 mJ /m2 , which is about 1.6 times larger than that of Fe/MgO known as a typical system with relatively large PMA. We also find that the values of Ki in almost all the systems studied in this work follow the well-known Bruno's relation, which indicates that minority-spin states around the Fermi level provide dominant contributions to the interfacial magnetocrystalline anisotropies. Detailed analyses of the local density of states and wave-vector-resolved anisotropy energy clarify that the large Ki in Fe/CuInSe 2 is attributed to the preferable 3 d -orbital configurations around the Fermi level in the minority-spin states of the interfacial Fe atoms. Moreover, we have shown that the locations of interfacial Se atoms are the key for such orbital configurations of the interfacial Fe atoms.

Reactivity of amino acid anions with nitrogen and oxygen atoms.

PubMed

Wang, Zhe-Chen; Li, Ya-Ke; He, Sheng-Gui; Bierbaum, Veronica M

2018-02-14

For many decades, astronomers have searched for biological molecules, including amino acids, in the interstellar medium; this endeavor is important for investigating the hypothesis of the origin of life from space. The space environment is complex and atomic species, such as nitrogen and oxygen atoms, are widely distributed. In this work, the reactions of eight typical deprotonated amino acids (glycine, alanine, cysteine, proline, aspartic acid, histidine, tyrosine, and tryptophan) with ground state nitrogen and oxygen atoms are studied by experiment and theory. These amino acid anions do not react with nitrogen atoms. However, the reactions of these ions with oxygen atoms show an intriguing variety of ionic products and the reaction rate constants are of the order of 10 -10 cm 3 s -1 . Density functional calculations provide detailed mechanisms of the reactions, and demonstrate that spin conversion is essential for some processes. Our study provides important data and insights for understanding the kinetic and dynamic behavior of amino acids in space environments.

Double quantum coherence ESR spectroscopy and quantum chemical calculations on a BDPA biradical.

PubMed

Haeri, Haleh Hashemi; Spindler, Philipp; Plackmeyer, Jörn; Prisner, Thomas

2016-10-26

Carbon-centered radicals are interesting alternatives to otherwise commonly used nitroxide spin labels for dipolar spectroscopy techniques because of their narrow ESR linewidth. Herein, we present a novel BDPA biradical, where two BDPA (α,α,γ,γ-bisdiphenylene-β-phenylallyl) radicals are covalently tethered by a saturated biphenyl acetylene linker. The inter-spin distance between the two spin carrier fragments was measured using double quantum coherence (DQC) ESR methodology. The DQC experiment revealed a mean distance of only 1.8 nm between the two unpaired electron spins. This distance is shorter than the predictions based on a simple modelling of the biradical geometry with the electron spins located at the central carbon atoms. Therefore, DFT (density functional theory) calculations were performed to obtain a picture of the spin delocalization, which may give rise to a modified dipolar interaction tensor, and to find those conformations that correspond best to the experimentally observed inter-spin distance. Quantum chemical calculations showed that the attachment of the biphenyl acetylene linker at the second position of the fluorenyl ring of BDPA did not affect the spin population or geometry of the BDPA radical. Therefore, spin delocalization and geometry optimization of each BDPA moiety could be performed on the monomeric unit alone. The allylic dihedral angle θ 1 between the fluorenyl rings in the monomer subunit was determined to be 30° or 150° using quantum chemical calculations. The proton hyperfine coupling constant calculated from both energy minima was in very good agreement with literature values. Based on the optimal monomer geometries and spin density distributions, the dipolar coupling interaction between both BDPA units could be calculated for several dimer geometries. It was shown that the rotation of the BDPA units around the linker axis (θ 2 ) does not significantly influence the dipolar coupling strength when compared to the allylic dihedral angle θ 1 . A good agreement between the experimental and calculated dipolar coupling was found for θ 1 = 30°.

Band gap modulation of graphene by metal substrate: A first principles study

NASA Astrophysics Data System (ADS)

Sahoo, Mihir Ranjan; Sahu, Sivabrata; Kushwaha, Anoop Kumar; Nayak, S. K.

2018-04-01

Due to high in-plane charge carrier mobility with high electron velocity and long spin diffusion length, graphene guarantees as a completely unique material for devices with various applications. Unaffected 2pz orbitals of carbon atoms in graphene can be highly influenced by substrates and leads to tuning in electronic properties. We report here a density functional calculation of graphene monolayer based on metallic substrate like nickel surfaces. Band-gap of graphene near K points opens due to interactions between 2pz and d-orbitals of nickel atoms and the gap modulation can be done with the increasing number of layers of substrates.

Antiferromagnetic MnN layer on the MnGa(001) surface

NASA Astrophysics Data System (ADS)

Guerrero-Sánchez, J.; Takeuchi, Noboru

2016-12-01

Spin polarized first principles total energy calculations have been applied to study the stability and magnetic properties of the MnGa(001) surface and the formation of a topmost MnN layer with the deposit of nitrogen. Before nitrogen adsorption, surface formation energies show a stable gallium terminated ferromagnetic surface. After incorporation of nitrogen atoms, the antiferromagnetic manganese terminated surface becomes stable due to the formation of a MnN layer (Mn-N bonding at the surface). Spin density distribution shows a ferromagnetic/antiferromagnetic arrangement in the first surface layers. This thermodynamically stable structure may be exploited to growth MnGa/MnN magnetic heterostructures as well as to look for exchange biased systems.

Surface Magnetism on pristine silicon thin film for spin and valley transport

NASA Astrophysics Data System (ADS)

Sun, Jia-Tao

The spin and valley degree of freedom for an electron have received tremendous attention in condensed matters physics because of the potential application for spintronics and valleytronics. It has been widely accepted that d0 light elemental materials of single component are not taken as ferromagnetic candidates because of the absence of odd paired electrons. The ferromagnetism has to be introduced by ferromagnetic impurity, edge functionalization, or proximity with ferromagnetic neighbors etc. These special surface or interface structures require atomically precise control which significantly increases experimental uncertainty and theoretical understanding. By means of density functional theory (DFT) computations, we found that the spin- and valley- polarized state can be introduced in pristine silicon thin films without any alien components. The key point to this aim is the formation of graphene-like hexagonal structures making a spin-polarized Dirac fermion with half-filling. The resulting fundamental physics such as quantum valley Hall effect (QVHE), quantum anomalous Hall effect (QAHE) and magnetoelectric effect will be discussed.

Nonlinear and Nonequilibrium Spin Injection in Magnetic Tunneling Junctions

NASA Astrophysics Data System (ADS)

Guo, Hong

2007-03-01

Quantitative analysis of charge and spin quantum transport in spintronic devices requires an atomistic first principles approach that can handle nonlinear and nonequilibrium transport conditions. We have developed an approach for this purpose based on real space density functional theory (DFT) carried out within the Keldysh nonequilibrium Green's function formalism (NEGF). We report theoretical analysis of nonlinear and nonequilibrium spin injection and quantum transport in Fe/MgO/Fe trilayer structures as a function of external bias voltage. Devices with well relaxed atomic structures and with FeO oxidization layers are investigated as a function of external bias voltage. We also report calculations of nonequilibrium spin injection into molecular layers and graphene. Comparisons to experimental data will be presented. Work in collaborations with: Derek Waldron, Vladimir Timochevski (McGill University); Ke Xia (Institute of Physics, Chinese Academy of Science, Beijing, China); Eric Zhu, Jian Wang (University of Hong Kong); Paul Haney, and Allan MacDonald (University of Texas at Austin).

The anisotropic tunneling behavior of spin transport in graphene-based magnetic tunneling junction

NASA Astrophysics Data System (ADS)

Pan, Mengchun; Li, Peisen; Qiu, Weicheng; Zhao, Jianqiang; Peng, Junping; Hu, Jiafei; Hu, Jinghua; Tian, Wugang; Hu, Yueguo; Chen, Dixiang; Wu, Xuezhong; Xu, Zhongjie; Yuan, Xuefeng

2018-05-01

Due to the theoretical prediction of large tunneling magnetoresistance (TMR), graphene-based magnetic tunneling junction (MTJ) has become an important branch of high-performance spintronics device. In this paper, the non-collinear spin filtering and transport properties of MTJ with the Ni/tri-layer graphene/Ni structure were studied in detail by utilizing the non-equilibrium Green's formalism combined with spin polarized density functional theory. The band structure of Ni-C bonding interface shows that Ni-C atomic hybridization facilitates the electronic structure consistency of graphene and nickel, which results in a perfect spin filtering effect for tri-layer graphene-based MTJ. Furthermore, our theoretical results show that the value of tunneling resistance changes with the relative magnetization angle of two ferromagnetic layers, displaying the anisotropic tunneling behavior of graphene-based MTJ. This originates from the resonant conduction states which are strongly adjusted by the relative magnetization angles. In addition, the perfect spin filtering effect is demonstrated by fitting the anisotropic conductance with the Julliere's model. Our work may serve as guidance for researches and applications of graphene-based spintronics device.

Probability Current in Hydrogen with Spin-Orbit Interaction

NASA Astrophysics Data System (ADS)

Hodge, William; Migirditch, Sam; Kerr, William

2013-03-01

The spin-orbit interaction is a coupling between a particle's spin and its motion. The Hamiltonian for a spin- 1 / 2 particle which includes this coupling is H =p2/2 m + V (x) +∇/V (x) × p 2m2c2 . S . To describe the flow of probability in this system, we derive the continuity equation, which takes the usual form. In this case, however, we find the probability current density j (x , t) to be the sum of two terms. The first term is the one obtained by most quantum mechanics textbooks during their derivation of the continuity equation. The second term, js (x , t) =1/2m2c2 ∑ σ , σ ' = ↑ , ↓ [ ψ* (x , σ , t) < σ | S | σ ' > ψ (x , σ ' , t) ] × ∇ V (x) , arises due to the inclusion of the spin-orbit term in the Hamiltonian and is small compared to the first. Using a perturbative treatment, we calculate j (x , t) for hydrogenlike atoms; for states with l = 0 , we find that j (x , t) =js (x , t) .

Half-metallic Co-based quaternary Heusler alloys for spintronics: Defect- and pressure-induced transitions and properties

DOE PAGES

Enamullah, .; Johnson, D. D.; Suresh, K. G.; ...

2016-11-07

Heusler compounds offer potential as spintronic devices due to their spin polarization and half-metallicity properties, where electron spin-majority (minority) manifold exhibits states (band gap) at the electronic chemical potential, yielding full spin polarization in a single manifold. Yet, Heuslers often exhibit intrinsic disorder that degrades its half-metallicity and spin polarization. Using density-functional theory, we analyze the electronic and magnetic properties of equiatomic Heusler (L2 1) CoMnCrAl and CoFeCrGe alloys for effects of hydrostatic pressure and intrinsic disorder (thermal antisites, binary swaps, and vacancies). Under pressure, CoMnCrAl undergoes a metallic transition, while half-metallicity in CoFeCrGe is retained for a limited range.more » Antisite disorder between Cr-Al pair in CoMnCrAl alloy is energetically the most favorable, and retains half-metallic character in Cr-excess regime. However, Co-deficient samples in both alloys undergo a transition from half-metallic to metallic, with a discontinuity in the saturation magnetization. For binary swaps, configurations that compete with the ground state are identified and show no loss of half-metallicity; however, the minority-spin band gap and magnetic moments vary depending on the atoms swapped. For single binary swaps, there is a significant energy cost in CoMnCrAl but with no loss of half-metallicity. Although a few configurations in CoFeCrGe energetically compete with the ground state, the minority-spin band gap and magnetic moments vary depending on the atoms swapped. Furthermore, this information should help in controlling these potential spintronic materials.« less

Half-metallic Co-based quaternary Heusler alloys for spintronics: Defect- and pressure-induced transitions and properties

DOE Office of Scientific and Technical Information (OSTI.GOV)

Enamullah, .; Johnson, D. D.; Suresh, K. G.

Heusler compounds offer potential as spintronic devices due to their spin polarization and half-metallicity properties, where electron spin-majority (minority) manifold exhibits states (band gap) at the electronic chemical potential, yielding full spin polarization in a single manifold. Yet, Heuslers often exhibit intrinsic disorder that degrades its half-metallicity and spin polarization. Using density-functional theory, we analyze the electronic and magnetic properties of equiatomic Heusler (L2 1) CoMnCrAl and CoFeCrGe alloys for effects of hydrostatic pressure and intrinsic disorder (thermal antisites, binary swaps, and vacancies). Under pressure, CoMnCrAl undergoes a metallic transition, while half-metallicity in CoFeCrGe is retained for a limited range.more » Antisite disorder between Cr-Al pair in CoMnCrAl alloy is energetically the most favorable, and retains half-metallic character in Cr-excess regime. However, Co-deficient samples in both alloys undergo a transition from half-metallic to metallic, with a discontinuity in the saturation magnetization. For binary swaps, configurations that compete with the ground state are identified and show no loss of half-metallicity; however, the minority-spin band gap and magnetic moments vary depending on the atoms swapped. For single binary swaps, there is a significant energy cost in CoMnCrAl but with no loss of half-metallicity. Although a few configurations in CoFeCrGe energetically compete with the ground state, the minority-spin band gap and magnetic moments vary depending on the atoms swapped. Furthermore, this information should help in controlling these potential spintronic materials.« less

Spin-orbital quantum liquid on the honeycomb lattice

NASA Astrophysics Data System (ADS)

Corboz, Philippe

2013-03-01

The symmetric Kugel-Khomskii can be seen as a minimal model describing the interactions between spin and orbital degrees of freedom in transition-metal oxides with orbital degeneracy, and it is equivalent to the SU(4) Heisenberg model of four-color fermionic atoms. We present simulation results for this model on various two-dimensional lattices obtained with infinite projected-entangled pair states (iPEPS), an efficient variational tensor-network ansatz for two dimensional wave functions in the thermodynamic limit. This approach can be seen as a two-dimensional generalization of matrix product states - the underlying ansatz of the density matrix renormalization group method. We find a rich variety of exotic phases: while on the square and checkerboard lattices the ground state exhibits dimer-Néel order and plaquette order, respectively, quantum fluctuations on the honeycomb lattice destroy any order, giving rise to a spin-orbital liquid. Our results are supported from flavor-wave theory and exact diagonalization. Furthermore, the properties of the spin-orbital liquid state on the honeycomb lattice are accurately accounted for by a projected variational wave-function based on the pi-flux state of fermions on the honeycomb lattice at 1/4-filling. In that state, correlations are algebraic because of the presence of a Dirac point at the Fermi level, suggesting that the ground state is an algebraic spin-orbital liquid. This model provides a good starting point to understand the recently discovered spin-orbital liquid behavior of Ba3CuSb2O9. The present results also suggest to choose optical lattices with honeycomb geometry in the search for quantum liquids in ultra-cold four-color fermionic atoms. We acknowledge the financial support from the Swiss National Science Foundation.

Back-clocking of Fe2+/Fe1+ spin states in a H2-producing catalyst by advanced EPR

NASA Astrophysics Data System (ADS)

Stathi, Panagiota; Mitrikas, George; Sanakis, Yiannis; Louloudi, Maria; Deligiannakis, Yiannis

2013-10-01

A mononuclear Fe-(P(PPh2)3) ((P(PPh2)3) = tris[2-diphenylphospino)ethyl]phosphine) catalyst was studied in situ under catalytic conditions using advanced electron paramagnetic resonance (EPR) techniques. Fe-(P(PPh2)3) efficiently catalyses H2 production using HCOOH as substrate. Dual-mode continuous-wave (CW) EPR, used to study the initial Fe2+(S = 2) state, shows that the complex is characterised by a - rather small - zero field splitting parameter Δ = 0.45 cm-1 and geff = 8.0. In the presence of HCOOH substrate the complex evolves and a unique Fe1+(S = 1/2) state is trapped. The Fe1+ atom is coordinated by four 31P nuclei in a pseudo-C3 symmetry. Only a small fraction of the Fe1+ spin density is delocalised onto the 31P atoms. Four-pulse electron spin echo envelope modulation (ESEEM) and two-dimensional hyperfine sublevel correlation spectroscopy (2D-HYSCORE) data reveal the existence of two types of 1H couplings. One corresponds to weak, purely dipolar coupling, tentatively assigned to phenyl protons. The most important is a - rather unusual - 1H coupling with negative Aiso (-2.75 MHz) and strong dipolar part (T = 5.5 MHz). This 1H is located on the pseudo-C3 symmetry axis of the Fe1+-(P(PPh2)3-HCOO- complex where one substrate molecule, formate anion, is coordinated on the Fe1+ atom.

Spin orbit coupling for molecular ab initio density matrix renormalization group calculations: Application to g-tensors

DOE Office of Scientific and Technical Information (OSTI.GOV)

Roemelt, Michael, E-mail: michael.roemelt@theochem.rub.de

Spin Orbit Coupling (SOC) is introduced to molecular ab initio density matrix renormalization group (DMRG) calculations. In the presented scheme, one first approximates the electronic ground state and a number of excited states of the Born-Oppenheimer (BO) Hamiltonian with the aid of the DMRG algorithm. Owing to the spin-adaptation of the algorithm, the total spin S is a good quantum number for these states. After the non-relativistic DMRG calculation is finished, all magnetic sublevels of the calculated states are constructed explicitly, and the SOC operator is expanded in the resulting basis. To this end, spin orbit coupled energies and wavefunctionsmore » are obtained as eigenvalues and eigenfunctions of the full Hamiltonian matrix which is composed of the SOC operator matrix and the BO Hamiltonian matrix. This treatment corresponds to a quasi-degenerate perturbation theory approach and can be regarded as the molecular equivalent to atomic Russell-Saunders coupling. For the evaluation of SOC matrix elements, the full Breit-Pauli SOC Hamiltonian is approximated by the widely used spin-orbit mean field operator. This operator allows for an efficient use of the second quantized triplet replacement operators that are readily generated during the non-relativistic DMRG algorithm, together with the Wigner-Eckart theorem. With a set of spin-orbit coupled wavefunctions at hand, the molecular g-tensors are calculated following the scheme proposed by Gerloch and McMeeking. It interprets the effective molecular g-values as the slope of the energy difference between the lowest Kramers pair with respect to the strength of the applied magnetic field. Test calculations on a chemically relevant Mo complex demonstrate the capabilities of the presented method.« less

Hyperfine state entanglement of spinor BEC and scattering atom

NASA Astrophysics Data System (ADS)

Li, Zhibing; Bao, Chengguang; Zheng, Wei

2018-05-01

Condensate of spin-1 atoms frozen in a unique spatial mode may possess large internal degrees of freedom. The scattering amplitudes of polarized cold atoms scattered by the condensate are obtained with the method of fractional parentage coefficients that treats the spin degrees of freedom rigorously. Channels with scattering cross sections enhanced by the square of the atom number of the condensate are found. Entanglement between the condensate and the propagating atom can be established by scattering. Entanglement entropy is analytically obtained for arbitrary initial states. Our results also give a hint for the establishment of quantum thermal ensembles in the hyperfine space of spin states.

Charge versus orbital-occupancy ordering in manganites

NASA Astrophysics Data System (ADS)

Luo, Weidong; Varela, Maria; Tao, Jing; Pennycook, Stephen J.; Pantelides, Sokrates T.

2006-03-01

It is generally assumed that density-functional theory (DFT) in the local-spin-density approximation (LSDA) or the generalized- gradient approximation (GGA) is not adequate to describe mixed- valence manganites. Here we report benchmark DFT/GGA calculations for the ground-state structural, electronic and magnetic properties for both undoped and doped CaMnO3 and find the results to be in excellent agreement with available data, including new atomic-resolution Z-contrast imaging and electron-energy loss spectra. More specifically, we found that the DFT results predict two inequivalent Mn atoms in both 0.33 and 0.5 electron-doped CaMnO3, in agreement with experimental evidence of Mn^+3/Mn^+4 oxidation state ordering. The inequivalent Mn atoms are marked by their distinctive orbital occupancies, dissimilar local Jahn-Teller distortion and different magnetic moments from DFT calculations. We also show that the spherically integrated charges associated with the two inequivalent Mn atoms are the same, and they are actually the same as in the Mn metal. This charge neutrality with different orbital occupancies is the result of self-consistency and atomic relaxations in the crystal. We conclude that DFT without additional correlations can account for the observed properties of oxidation-state ordering in this system. The impact of the results on other mixed-valence systems will be discussed.

Density functional theory study of small X-doped Mg(n) (X = Fe, Co, Ni, n = 1-9) bimetallic clusters: equilibrium structures, stabilities, electronic and magnetic properties.

PubMed

Kong, Fanjie; Hu, Yanfei

2014-03-01

The geometries, stabilities, and electronic and magnetic properties of Mg(n) X (X = Fe, Co, Ni, n = 1-9) clusters were investigated systematically within the framework of the gradient-corrected density functional theory. The results show that the Mg(n)Fe, Mg(n)Co, and Mg(n)Ni clusters have similar geometric structures and that the X atom in Mg(n)X clusters prefers to be endohedrally doped. The average atomic binding energies, fragmentation energies, second-order differences in energy, and HOMO-LUMO gaps show that Mg₄X (X = Fe, Co, Ni) clusters possess relatively high stability. Natural population analysis was performed and the results showed that the 3s and 4s electrons always transfer to the 3d and 4p orbitals in the bonding atoms, and that electrons also transfer from the Mg atoms to the doped atoms (Fe, Co, Ni). In addition, the spin magnetic moments were analyzed and compared. Several clusters, such as Mg₁,₂,₃,₄,₅,₆,₈,₉Fe, Mg₁,₂,₄,₅,₆,₈,₉Co, and Mg₁,₂,₅,₆,₇,₉Ni, present high magnetic moments (4 μ(B), 3 μ(B), and 2 μ(B), respectively).

First principles calculation of the structural, electronic, and magnetic properties of Au-Pd atomic chains

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dave, Mudra R., E-mail: mdave-phy@yahoo.co.in; Sharma, A. C.

2015-06-24

The structural, electronic and magnetic properties of free standing Au-Pd bimetallic atomic chain is studied using ab-initio method. It is found that electronic and magnetic properties of chains depend on position of atoms and number of atoms. Spin polarization factor for different atomic configuration of atomic chain is calculated predicting a half metallic behavior. It suggests a total spin polarised transport in these chains.

Amorphous Ge quantum dots embedded in crystalline Si: ab initio results.

PubMed

Laubscher, M; Küfner, S; Kroll, P; Bechstedt, F

2015-10-14

We study amorphous Ge quantum dots embedded in a crystalline Si matrix through structure modeling and simulation using ab initio density functional theory including spin-orbit interaction and quasiparticle effects. Three models are generated by replacing a spherical region within diamond Si by Ge atoms and creating a disordered bond network with appropriate density inside the Ge quantum dot. After total-energy optimisations of the atomic geometry we compute the electronic and optical properties. We find three major effects: (i) the resulting nanostructures adopt a type-I heterostructure character; (ii) the lowest optical transitions occur only within the Ge quantum dots, and do not involve or cross the Ge-Si interface. (iii) for larger amorphous Ge quantum dots, with diameters of about 2.0 and 2.7 nm, absorption peaks appear in the mid-infrared spectral region. These are promising candidates for intense luminescence at photon energies below the gap energy of bulk Ge.

Atomic and electronic structure of oxygen vacancies and Nb-impurity in SrTiO3

NASA Astrophysics Data System (ADS)

Hamid, A. S.

2009-12-01

We present the results of a first-principle full-potential linearized augmented plane wave (FLAPW) method to study the effect of defects on the electronic structure of SrTiO3. In addition, the relaxation of nearest neighbor atoms around those defects were calculated self-consistently. The calculations were performed using the local (spin) density approximations (L(S)DA), for the exchange-correlation potential. SrTiO3 was found to experience an insulator-to-metal transition upon the formation of oxygen vacancies or the substitution of Nb at the Ti site. The formation of oxygen divacancy disclosed additional states below the conduction band edge. The crystalline lattice relaxation showed displacements of atoms in rather large defective region. The magnitudes of atomic movements, however, were not large, normally not exceeding 0.15 Å. Our results were compared to the available experimental observations.

Atomic orbital-based SOS-MP2 with tensor hypercontraction. I. GPU-based tensor construction and exploiting sparsity

DOE Office of Scientific and Technical Information (OSTI.GOV)

Song, Chenchen; Martínez, Todd J.; SLAC National Accelerator Laboratory, Menlo Park, California 94025

We present a tensor hypercontracted (THC) scaled opposite spin second order Møller-Plesset perturbation theory (SOS-MP2) method. By using THC, we reduce the formal scaling of SOS-MP2 with respect to molecular size from quartic to cubic. We achieve further efficiency by exploiting sparsity in the atomic orbitals and using graphical processing units (GPUs) to accelerate integral construction and matrix multiplication. The practical scaling of GPU-accelerated atomic orbital-based THC-SOS-MP2 calculations is found to be N{sup 2.6} for reference data sets of water clusters and alanine polypeptides containing up to 1600 basis functions. The errors in correlation energy with respect to density-fitting-SOS-MP2 aremore » less than 0.5 kcal/mol for all systems tested (up to 162 atoms).« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

An, Yipeng, E-mail: ypan@htu.edu.cn; Zhang, Mengjun; Wang, Tianxing

Very recently, boron nitride atomic chains were successively prepared and observed in experiments [O. Cretu et al., ACS Nano 8, 11950 (2015)]. Herein, using a first-principles technique, we study the magnetism and spin-dependent electronic transport properties of three types of BN atomic chains whose magnetic moment is 1 μ{sub B} for B{sub n}N{sub n−1}, 2 μ{sub B} for B{sub n}N{sub n}, and 3 μ{sub B} for B{sub n}N{sub n+1} type atomic chains, respectively. The spin-dependent electronic transport results demonstrate that the short B{sub n}N{sub n+1} chain presents an obvious spin-filtering effect with high spin polarization ratio (>90%) under low biasmore » voltages. Yet, this spin-filtering effect does not occur for long B{sub n}N{sub n+1} chains under high bias voltages and other types of BN atomic chains (B{sub n}N{sub n−1} and B{sub n}N{sub n}). The proposed short B{sub n}N{sub n+1} chain is predicted to be an effective low-bias spin filters. Moreover, the length-conductance relationships of these BN atomic chains were also studied.« less

Microwave ac Zeeman force for ultracold atoms

NASA Astrophysics Data System (ADS)

Fancher, C. T.; Pyle, A. J.; Rotunno, A. P.; Aubin, S.

2018-04-01

We measure the ac Zeeman force on an ultracold gas of 87Rb due to a microwave magnetic field targeted to the 6.8 GHz hyperfine splitting of these atoms. An atom chip produces a microwave near field with a strong amplitude gradient, and we observe a force over three times the strength of gravity. Our measurements are consistent with a simple two-level theory for the ac Zeeman effect and demonstrate its resonant, bipolar, and spin-dependent nature. We observe that the dressed-atom eigenstates gradually mix over time and have mapped out this behavior as a function of magnetic field and detuning. We demonstrate the practical spin selectivity of the force by pushing or pulling a specific spin state while leaving other spin states unmoved.

The polarization and the fundamental sensitivity of 39K (133Cs)-85Rb-4He hybrid optical pumping spin exchange relaxation free atomic magnetometers.

PubMed

Liu, Jian-Hua; Jing, Dong-Yang; Wang, Liang-Liang; Li, Yang; Quan, Wei; Fang, Jian-Cheng; Liu, Wu-Ming

2017-07-28

The hybrid optical pumping spin exchange relaxation free (SERF) atomic magnetometers can realize ultrahigh sensitivity measurement of magnetic field and inertia. We have studied the 85 Rb polarization of two types of hybrid optical pumping SERF magnetometers based on 39 K- 85 Rb- 4 He and 133 Cs- 85 Rb- 4 He respectively. Then we found that 85 Rb polarization varies with the number density of buffer gas 4 He and quench gas N 2 , pumping rate of pump beam and cell temperature respectively, which will provide an experimental guide for the design of the magnetometer. We obtain a general formula on the fundamental sensitivity of the hybrid optical pumping SERF magnetometer due to shot-noise. The formula describes that the fundamental sensitivity of the magnetometer varies with the number density of buffer gas and quench gas, the pumping rate of pump beam, external magnetic field, cell effective radius, measurement volume, cell temperature and measurement time. We obtain a highest fundamental sensitivity of 1.5073 aT/Hz 1/2 (1 aT = 10 -18 T) with 39 K- 85 Rb- 4 He magnetometer between above two types of magnetometers when 85 Rb polarization is 0.1116. We estimate the fundamental sensitivity limit of the hybrid optical pumping SERF magnetometer to be superior to 1.8359 × 10 -2 aT/Hz 1/2 , which is higher than the shot-noise-limited sensitivity of 1 aT/Hz 1/2 of K SERF atomic magnetometer.

An efficient method for hybrid density functional calculation with spin-orbit coupling

NASA Astrophysics Data System (ADS)

Wang, Maoyuan; Liu, Gui-Bin; Guo, Hong; Yao, Yugui

2018-03-01

In first-principles calculations, hybrid functional is often used to improve accuracy from local exchange correlation functionals. A drawback is that evaluating the hybrid functional needs significantly more computing effort. When spin-orbit coupling (SOC) is taken into account, the non-collinear spin structure increases computing effort by at least eight times. As a result, hybrid functional calculations with SOC are intractable in most cases. In this paper, we present an approximate solution to this problem by developing an efficient method based on a mixed linear combination of atomic orbital (LCAO) scheme. We demonstrate the power of this method using several examples and we show that the results compare very well with those of direct hybrid functional calculations with SOC, yet the method only requires a computing effort similar to that without SOC. The presented technique provides a good balance between computing efficiency and accuracy, and it can be extended to magnetic materials.

Trends in (LaMnO3)n/(SrTiO3)m superlattices with varying layer thicknesses

PubMed Central

Jilili, J.; Cossu, F.; Schwingenschlögl, U.

2015-01-01

We investigate the thickness dependence of the structural, electronic, and magnetic properties of (LaMnO3)n/(SrTiO3)m (n, m = 2, 4, 6, 8) superlattices using density functional theory. The electronic structure turns out to be highly sensitive to the onsite Coulomb interaction. In contrast to bulk SrTiO3, strongly distorted O octahedra are observed in the SrTiO3 layers with a systematic off centering of the Ti atoms. The systems favour ferromagnetic spin ordering rather than the antiferromagnetic spin ordering of bulk LaMnO3 and all show half-metallicity, while a systematic reduction of the minority spin band gaps as a function of the LaMnO3 and SrTiO3 layer thicknesses originates from modifications of the Ti dxy states. PMID:26323361

Half-metallic ferromagnetism prediction in MoS2-based two-dimensional superlattice from first-principles

NASA Astrophysics Data System (ADS)

Wen, Yan-Ni; Gao, Peng-Fei; Xia, Ming-Gang; Zhang, Sheng-Li

2018-03-01

Half-metallic ferromagnetism (HMFM) has great potential application in spin filter. However, it is extremely rare, especially in two-dimensional (2D) materials. At present, 2D materials have drawn international interest in spintronic devices. Here, we use ab initio density functional theory (DFT) calculations to study the structural stability and electrical and magnetic properties of the MoS2-based 2D superlattice formed by inserting graphene hexagonal ring in 6 × 6 × 1 MoS2 supercell. Two kinds of structures with hexagonal carbon ring were predicted with structural stability and were shown HMFM. The two structures combine the spin transport capacity of graphene with the magnetism of the defective 2D MoS2. And they have strong covalent bonding between the C and S or Mo atoms near the interface. This work is very useful to help us to design reasonable MoS2-based spin filter.

Hybrid density functional study of organic magnetic crystals: bi-metallic CrIII cyanides and rhombohedral C60

NASA Astrophysics Data System (ADS)

Chan, J. A.; Montanari, B.; Chan, W. L.; Harrison, N. M.

Periodic hybrid-exchange density functional theory calculations have been used to investigate the magnetic properties of two classes of organic magnets, namely the bi-metallic CrIII cyanides and the polymerized rhombohedral C60 fullerenes (Rh-C60). For the systems KMII[CrIII(CN)6] with M II=V, Mn, Ni and CrIII[CrIII(CN)6], the magnetic ordering energies, Mulliken populations, and spin density plots are reported for the optimized geometries. The qualitative nature of the magnetic coupling mechanism is consistent with that observed in previous unrestricted Hartree-Fock calculations, but the coupling energies computed here are significantly higher. The increased coupling is found to be a result of both changes in the geometry and the electronic structure resulting from the more reliable treatment of electronic exchange and correlation effects. The existence of long-range coupling between local spin moments is investigated in three different defective Rh-C60 structures: (i) a previously proposed prototype structure, where an atom is removed from the C60 cage; (ii) a related structure in which vacancies in nearby cages are brought closer together in pairs; and (iii) a structure where the intra-fullerene bond between the two inter-fullerene bonds is broken spontaneously after applying isotropic pressure to one layer of the Rh-C60 structure. All of these structures are characterized by low flat spin polarized bands at the Fermi edge and localized spin moments around the defects, but no evidence of long-range magnetic coupling is found.

Correlation Effects and Hidden Spin-Orbit Entangled Electronic Order in Parent and Electron-Doped Iridates Sr2 IrO4

NASA Astrophysics Data System (ADS)

Zhou, Sen; Jiang, Kun; Chen, Hua; Wang, Ziqiang

2017-10-01

Analogs of the high-Tc cuprates have been long sought after in transition metal oxides. Because of the strong spin-orbit coupling, the 5 d perovskite iridates Sr2 IrO4 exhibit a low-energy electronic structure remarkably similar to the cuprates. Whether a superconducting state exists as in the cuprates requires understanding the correlated spin-orbit entangled electronic states. Recent experiments discovered hidden order in the parent and electron-doped iridates, some with striking analogies to the cuprates, including Fermi surface pockets, Fermi arcs, and pseudogap. Here, we study the correlation and disorder effects in a five-orbital model derived from the band theory. We find that the experimental observations are consistent with a d -wave spin-orbit density wave order that breaks the symmetry of a joint twofold spin-orbital rotation followed by a lattice translation. There is a Berry phase and a plaquette spin flux due to spin procession as electrons hop between Ir atoms, akin to the intersite spin-orbit coupling in quantum spin Hall insulators. The associated staggered circulating Jeff=1 /2 spin current can be probed by advanced techniques of spin-current detection in spintronics. This electronic order can emerge spontaneously from the intersite Coulomb interactions between the spatially extended iridium 5 d orbitals, turning the metallic state into an electron-doped quasi-2D Dirac semimetal with important implications on the possible superconducting state suggested by recent experiments.

Nonlocally sensing the magnetic states of nanoscale antiferromagnets with an atomic spin sensor

PubMed Central

Yan, Shichao; Malavolti, Luigi; Burgess, Jacob A. J.; Droghetti, Andrea; Rubio, Angel; Loth, Sebastian

2017-01-01

The ability to sense the magnetic state of individual magnetic nano-objects is a key capability for powerful applications ranging from readout of ultradense magnetic memory to the measurement of spins in complex structures with nanometer precision. Magnetic nano-objects require extremely sensitive sensors and detection methods. We create an atomic spin sensor consisting of three Fe atoms and show that it can detect nanoscale antiferromagnets through minute, surface-mediated magnetic interaction. Coupling, even to an object with no net spin and having vanishing dipolar stray field, modifies the transition matrix element between two spin states of the Fe atom–based spin sensor that changes the sensor’s spin relaxation time. The sensor can detect nanoscale antiferromagnets at up to a 3-nm distance and achieves an energy resolution of 10 μeV, surpassing the thermal limit of conventional scanning probe spectroscopy. This scheme permits simultaneous sensing of multiple antiferromagnets with a single-spin sensor integrated onto the surface. PMID:28560346

The electron localization as the information content of the conditional pair density

DOE Office of Scientific and Technical Information (OSTI.GOV)

Urbina, Andres S.; Torres, F. Javier; Universidad San Francisco de Quito

2016-06-28

In the present work, the information gained by an electron for “knowing” about the position of another electron with the same spin is calculated using the Kullback-Leibler divergence (D{sub KL}) between the same-spin conditional pair probability density and the marginal probability. D{sub KL} is proposed as an electron localization measurement, based on the observation that regions of the space with high information gain can be associated with strong correlated localized electrons. Taking into consideration the scaling of D{sub KL} with the number of σ-spin electrons of a system (N{sup σ}), the quantity χ = (N{sup σ} − 1) D{sub KL}f{submore » cut} is introduced as a general descriptor that allows the quantification of the electron localization in the space. f{sub cut} is defined such that it goes smoothly to zero for negligible densities. χ is computed for a selection of atomic and molecular systems in order to test its capability to determine the region in space where electrons are localized. As a general conclusion, χ is able to explain the electron structure of molecules on the basis of chemical grounds with a high degree of success and to produce a clear differentiation of the localization of electrons that can be traced to the fluctuation in the average number of electrons in these regions.« less

Effect of Spin Multiplicity in O2 Adsorption and Dissociation on Small Bimetallic AuAg Clusters.

PubMed

García-Cruz, Raúl; Poulain, Enrique; Hernández-Pérez, Isaías; Reyes-Nava, Juan A; González-Torres, Julio C; Rubio-Ponce, A; Olvera-Neria, Oscar

2017-08-17

To dispose of atomic oxygen, it is necessary the O 2 activation; however, an energy barrier must be overcome to break the O-O bond. This work presents theoretical calculations of the O 2 adsorption and dissociation on small pure Au n and Ag m and bimetallic Au n Ag m (n + m ≤ 6) clusters using the density functional theory (DFT) and the zeroth-order regular approximation (ZORA) to explicitly include scalar relativistic effects. The most stable Au n Ag m clusters contain a higher concentration of Au with Ag atoms located in the center of the cluster. The O 2 adsorption energy on pure and bimetallic clusters and the ensuing geometries depend on the spin multiplicity of the system. For a doublet multiplicity, O 2 is adsorbed in a bridge configuration, whereas for a triplet only one O-metal bond is formed. The charge transfer from metal toward O 2 occupies the σ* O-O antibonding natural bond orbital, which weakens the oxygen bond. The Au 3 ( 2 A) cluster presents the lowest activation energy to dissociate O 2 , whereas the opposite applies to the AuAg ( 3 A) system. In the O 2 activation, bimetallic clusters are not as active as pure Au n clusters due to the charge donated by Ag atoms being shared between O 2 and Au atoms.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wang, Zhe-Chen; Bierbaum, Veronica M.

The likely existence of aromatic anions in many important extraterrestrial environments, from the atmosphere of Titan to the interstellar medium (ISM), is attracting increasing attention. Nitrogen and oxygen atoms are also widely observed in the ISM and in the ionospheres of planets and moons. In the current work, we extend previous studies to explore the reactivity of prototypical aromatic anions (deprotonated toluene, aniline, and phenol) with N and O atoms both experimentally and computationally. The benzyl and anilinide anions both exhibit slow associative electron detachment (AED) processes with N atom, and moderate reactivity with O atom in which AED dominatesmore » but ionic products are also formed. The reactivity of phenoxide is dramatically different; there is no measurable reaction with N atom, and the moderate reactivity with O atom produces almost exclusively ionic products. The reaction mechanisms are studied theoretically by employing density functional theory calculations, and spin conversion is found to be critical for understanding some product distributions. This work provides insight into the rich gas-phase chemistry of aromatic ion-atom reactions and their relevance to ionospheric and interstellar chemistry.« less

Colloquium: Excitons in atomically thin transition metal dichalcogenides

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wang, Gang; Chernikov, Alexey; Glazov, Mikhail M.

Atomically thin materials such as graphene and monolayer transition metal dichalcogenides (TMDs) exhibit remarkable physical properties resulting from their reduced dimensionality and crystal symmetry. The family of semiconducting transition metal dichalcogenides is an especially promising platform for fundamental studies of two-dimensional (2D) systems, with potential applications in optoelectronics and valleytronics due to their direct band gap in the monolayer limit and highly efficient light-matter coupling. A crystal lattice with broken inversion symmetry combined with strong spin-orbit interactions leads to a unique combination of the spin and valley degrees of freedom. In addition, the 2D character of the monolayers and weakmore » dielectric screening from the environment yield a significant enhancement of the Coulomb interaction. The resulting formation of bound electron-hole pairs, or excitons, dominates the optical and spin properties of the material. In this article, recent progress in understanding of the excitonic properties in monolayer TMDs is reviewed and future challenges are laid out. Discussed are the consequences of the strong direct and exchange Coulomb interaction, exciton light-matter coupling, and influence of finite carrier and electron-hole pair densities on the exciton properties in TMDs. Finally, the impact on valley polarization is described and the tuning of the energies and polarization observed in applied electric and magnetic fields is summarized.« less

Electrotunable artificial molecules based on van der Waals heterostructures

PubMed Central

Zhang, Zhuo-Zhi; Song, Xiang-Xiang; Luo, Gang; Deng, Guang-Wei; Mosallanejad, Vahid; Taniguchi, Takashi; Watanabe, Kenji; Li, Hai-Ou; Cao, Gang; Guo, Guang-Can; Nori, Franco; Guo, Guo-Ping

2017-01-01

Quantum confinement has made it possible to detect and manipulate single-electron charge and spin states. The recent focus on two-dimensional (2D) materials has attracted significant interests on possible applications to quantum devices, including detecting and manipulating either single-electron charging behavior or spin and valley degrees of freedom. However, the most popular model systems, consisting of tunable double-quantum-dot molecules, are still extremely difficult to realize in these materials. We show that an artificial molecule can be reversibly formed in atomically thin MoS2 sandwiched in hexagonal boron nitride, with each artificial atom controlled separately by electrostatic gating. The extracted values for coupling energies at different regimes indicate a single-electron transport behavior, with the coupling strength between the quantum dots tuned monotonically. Moreover, in the low-density regime, we observe a decrease of the conductance with magnetic field, suggesting the observation of Coulomb blockade weak anti-localization. Our experiments demonstrate for the first time the realization of an artificial quantum-dot molecule in a gated MoS2 van der Waals heterostructure, which could be used to investigate spin-valley physics. The compatibility with large-scale production, gate controllability, electron-hole bipolarity, and new quantum degrees of freedom in the family of 2D materials opens new possibilities for quantum electronics and its applications. PMID:29062893

Colloquium: Excitons in atomically thin transition metal dichalcogenides

DOE PAGES

Wang, Gang; Chernikov, Alexey; Glazov, Mikhail M.; ...

2018-04-04

Atomically thin materials such as graphene and monolayer transition metal dichalcogenides (TMDs) exhibit remarkable physical properties resulting from their reduced dimensionality and crystal symmetry. The family of semiconducting transition metal dichalcogenides is an especially promising platform for fundamental studies of two-dimensional (2D) systems, with potential applications in optoelectronics and valleytronics due to their direct band gap in the monolayer limit and highly efficient light-matter coupling. A crystal lattice with broken inversion symmetry combined with strong spin-orbit interactions leads to a unique combination of the spin and valley degrees of freedom. In addition, the 2D character of the monolayers and weakmore » dielectric screening from the environment yield a significant enhancement of the Coulomb interaction. The resulting formation of bound electron-hole pairs, or excitons, dominates the optical and spin properties of the material. In this article, recent progress in understanding of the excitonic properties in monolayer TMDs is reviewed and future challenges are laid out. Discussed are the consequences of the strong direct and exchange Coulomb interaction, exciton light-matter coupling, and influence of finite carrier and electron-hole pair densities on the exciton properties in TMDs. Finally, the impact on valley polarization is described and the tuning of the energies and polarization observed in applied electric and magnetic fields is summarized.« less

Colloquium: Excitons in atomically thin transition metal dichalcogenides

NASA Astrophysics Data System (ADS)

Wang, Gang; Chernikov, Alexey; Glazov, Mikhail M.; Heinz, Tony F.; Marie, Xavier; Amand, Thierry; Urbaszek, Bernhard

2018-04-01

Atomically thin materials such as graphene and monolayer transition metal dichalcogenides (TMDs) exhibit remarkable physical properties resulting from their reduced dimensionality and crystal symmetry. The family of semiconducting transition metal dichalcogenides is an especially promising platform for fundamental studies of two-dimensional (2D) systems, with potential applications in optoelectronics and valleytronics due to their direct band gap in the monolayer limit and highly efficient light-matter coupling. A crystal lattice with broken inversion symmetry combined with strong spin-orbit interactions leads to a unique combination of the spin and valley degrees of freedom. In addition, the 2D character of the monolayers and weak dielectric screening from the environment yield a significant enhancement of the Coulomb interaction. The resulting formation of bound electron-hole pairs, or excitons, dominates the optical and spin properties of the material. Here recent progress in understanding of the excitonic properties in monolayer TMDs is reviewed and future challenges are laid out. Discussed are the consequences of the strong direct and exchange Coulomb interaction, exciton light-matter coupling, and influence of finite carrier and electron-hole pair densities on the exciton properties in TMDs. Finally, the impact on valley polarization is described and the tuning of the energies and polarization observed in applied electric and magnetic fields is summarized.

Glass-wool study of laser-induced spin currents en route to hyperpolarized Cs salt

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ishikawa, Kiyoshi

2011-07-15

The nuclear spin polarization of optically pumped Cs atoms flows to the surface of Cs hydride in a vapor cell. A fine glass wool lightly coated with the salt helps greatly increase the surface area in contact with the pumped atoms and enhance the spin polarization of the salt nuclei. Even though the glass wool randomly scatters the pump light, the atomic vapor can be polarized with unpolarized light in a magnetic field. The measured enhancement in the salt enables study of the polarizations of light and atomic nuclei very near the salt surface.

Measure synchronization in a spin-orbit-coupled bosonic Josephson junction

NASA Astrophysics Data System (ADS)

Wang, Wen-Yuan; Liu, Jie; Fu, Li-Bin

2015-11-01

We present measure synchronization (MS) in a bosonic Josephson junction with spin-orbit coupling. The two atomic hyperfine states are coupled by a Raman dressing scheme, and they are regarded as two orientations of a pseudo-spin-1 /2 system. A feature specific to a spin-orbit-coupled (SOC) bosonic Josephson junction is that the transition from non-MS to MS dynamics can be modulated by Raman laser intensity, even in the absence of interspin atomic interaction. A phase diagram of non-MS and MS dynamics as functions of Raman laser intensity and Josephson tunneling amplitude is presented. Taking into account interspin atomic interactions, the system exhibits MS breaking dynamics resulting from the competition between intraspin and interspin atomic interactions. When interspin atomic interactions dominate in the competition, the system always exhibits MS dynamics. For interspin interaction weaker than intraspin interaction, a window for non-MS dynamics is present. Since SOC Bose-Einstein condensates provide a powerful platform for studies on physical problems in various fields, the study of MS dynamics is valuable in researching the collective coherent dynamical behavior in a spin-orbit-coupled bosonic Josephson junction.

Bonding, moment formation, and magnetic interactions in Ca14MnBi11 and Ba14MnBi11

NASA Astrophysics Data System (ADS)

Sánchez-Portal, D.; Martin, Richard M.; Kauzlarich, S. M.; Pickett, W. E.

2002-04-01

``14-1-11'' phase compounds, based on magnetic Mn ions and typified by Ca14MnBi11 and Ba14MnBi11, show an unusual magnetic behavior, but the large number (104) of atoms in the primitive cell has precluded any previous full electronic structure study. Using an efficient, local-orbital-based method within the local-spin-density approximation to study the electronic structure, we find a gap between a bonding valence-band complex and an antibonding conduction-band continuum. The bonding bands lack one electron per formula unit of being filled, making them low carrier density p-type metals. The hole resides in the MnBi4 tetrahedral unit, and partially compensates for the high-spin d5 Mn moment, leaving a net spin near 4μB that is consistent with experiment. These manganites are composed of two disjoint but interpenetrating ``jungle gym'' networks of spin-4/2 MnBi9-4 units with ferromagnetic interactions within the same network, and weaker couplings between the networks whose sign and magnitude is sensitive to materials parameters. Ca14MnBi11 is calculated to be ferromagnetic as observed, while for Ba14MnBi11 (which is antiferromagnetic) the ferromagnetic and antiferromagnetic states are calculated to be essentially degenerate. The band structure of the ferromagnetic states is very close to half metallic.

Toward tailoring Majorana bound states in artificially constructed magnetic atom chains on elemental superconductors

PubMed Central

Thorwart, Michael

2018-01-01

Realizing Majorana bound states (MBS) in condensed matter systems is a key challenge on the way toward topological quantum computing. As a promising platform, one-dimensional magnetic chains on conventional superconductors were theoretically predicted to host MBS at the chain ends. We demonstrate a novel approach to design of model-type atomic-scale systems for studying MBS using single-atom manipulation techniques. Our artificially constructed atomic Fe chains on a Re surface exhibit spin spiral states and a remarkable enhancement of the local density of states at zero energy being strongly localized at the chain ends. Moreover, the zero-energy modes at the chain ends are shown to emerge and become stabilized with increasing chain length. Tight-binding model calculations based on parameters obtained from ab initio calculations corroborate that the system resides in the topological phase. Our work opens new pathways to design MBS in atomic-scale hybrid structures as a basis for fault-tolerant topological quantum computing. PMID:29756034

Toward tailoring Majorana bound states in artificially constructed magnetic atom chains on elemental superconductors.

PubMed

Kim, Howon; Palacio-Morales, Alexandra; Posske, Thore; Rózsa, Levente; Palotás, Krisztián; Szunyogh, László; Thorwart, Michael; Wiesendanger, Roland

2018-05-01

Realizing Majorana bound states (MBS) in condensed matter systems is a key challenge on the way toward topological quantum computing. As a promising platform, one-dimensional magnetic chains on conventional superconductors were theoretically predicted to host MBS at the chain ends. We demonstrate a novel approach to design of model-type atomic-scale systems for studying MBS using single-atom manipulation techniques. Our artificially constructed atomic Fe chains on a Re surface exhibit spin spiral states and a remarkable enhancement of the local density of states at zero energy being strongly localized at the chain ends. Moreover, the zero-energy modes at the chain ends are shown to emerge and become stabilized with increasing chain length. Tight-binding model calculations based on parameters obtained from ab initio calculations corroborate that the system resides in the topological phase. Our work opens new pathways to design MBS in atomic-scale hybrid structures as a basis for fault-tolerant topological quantum computing.

Spin-interaction effects for ultralong-range Rydberg molecules in a magnetic field

NASA Astrophysics Data System (ADS)

Hummel, Frederic; Fey, Christian; Schmelcher, Peter

2018-04-01

We investigate the fine and spin structure of ultralong-range Rydberg molecules exposed to a homogeneous magnetic field. Each molecule consists of a 87Rb Rydberg atom the outer electron of which interacts via spin-dependent s - and p -wave scattering with a polarizable 87Rb ground-state atom. Our model includes also the hyperfine structure of the ground-state atom as well as spin-orbit couplings of the Rydberg and ground-state atom. We focus on d -Rydberg states and principal quantum numbers n in the vicinity of 40. The electronic structure and vibrational states are determined in the framework of the Born-Oppenheimer approximation for varying field strengths ranging from a few up to hundred Gauss. The results show that the interplay between the scattering interactions and the spin couplings gives rise to a large variety of molecular states in different spin configurations as well as in different spatial arrangements that can be tuned by the magnetic field. This includes relatively regularly shaped energy surfaces in a regime where the Zeeman splitting is large compared to the scattering interaction but small compared to the Rydberg fine structure, as well as more complex structures for both weaker and stronger fields. We quantify the impact of spin couplings by comparing the extended theory to a spin-independent model.

Effects of hydrogen atom spin exchange collisions on atomic hydrogen maser oscillation frequency

NASA Technical Reports Server (NTRS)

Crampton, S. B.

1979-01-01

Frequency shifts due to collisions between hydrogen atoms in an atomic hydrogen maser frequency standard are studied. Investigations of frequency shifts proportional to the spin exchange frequency shift cross section and those proportional to the duration of exchange collisions are discussed. The feasibility of operating a hydrogen frequency standard at liquid helium temperatures is examined.

Strongly Interacting Fermi Gases: Non-Equilibrium Dynamics and Dimensional Crossover

NASA Astrophysics Data System (ADS)

Sommer, Ariel

2015-05-01

Strongly interacting atomic Fermi gases near Feshbach resonances give access to a rich variety of phenomena in many-fermion physics and superfluidity. This flexible and microscopically well-characterized system provides a pristine platform in which to benchmark many-body theories. I will describe three experiments on gases of fermionic 6Li atoms. In the first experiment, we study spin transport in the return to equilibrium after a spin excitation. From the dynamics near equilibrium, we obtain spin transport coefficients over a range of temperatures and interaction strengths, and observe quantum-limited spin diffusion at unitarity. In separate experiments, we study the effect of dimensionality on the binding of pairs of fermions. We tune the system from three to two dimensions by adjusting the strength of a one-dimensional optical lattice, and measure the binding energy of fermion pairs using radio-frequency spectroscopy. In a third set of experiments, we study nonlinear excitations of a fermionic superfluid. Imprinting a phase jump on the superfluid order parameter causes a long-lived, localized density depletion that oscillates through the cloud. We measure the oscillation period and find that it corresponds to an emergent particle with an effective mass of up to several hundred times the bare mass. This excitation has been identified as a solitonic vortex that results from the decay of a planar soliton. This work was performed at the Massachusetts Institute of Technology under the supervision of Prof. Martin Zwierlein.

Verification of Anderson Superexchange in MnO via Magnetic Pair Distribution Function Analysis and ab initio Theory

NASA Astrophysics Data System (ADS)

Frandsen, Benjamin A.; Brunelli, Michela; Page, Katharine; Uemura, Yasutomo J.; Staunton, Julie B.; Billinge, Simon J. L.

2016-05-01

We present a temperature-dependent atomic and magnetic pair distribution function (PDF) analysis of neutron total scattering measurements of antiferromagnetic MnO, an archetypal strongly correlated transition-metal oxide. The known antiferromagnetic ground-state structure fits the low-temperature data closely with refined parameters that agree with conventional techniques, confirming the reliability of the newly developed magnetic PDF method. The measurements performed in the paramagnetic phase reveal significant short-range magnetic correlations on a ˜1 nm length scale that differ substantially from the low-temperature long-range spin arrangement. Ab initio calculations using a self-interaction-corrected local spin density approximation of density functional theory predict magnetic interactions dominated by Anderson superexchange and reproduce the measured short-range magnetic correlations to a high degree of accuracy. Further calculations simulating an additional contribution from a direct exchange interaction show much worse agreement with the data. The Anderson superexchange model for MnO is thus verified by experimentation and confirmed by ab initio theory.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Matsuura, Yukihito, E-mail: matsuura@chem.nara-k.ac.jp

The tunneling magnetoresistance (TMR) of a silicon chain sandwiched between nickel electrodes was examined by using first-principles density functional theory. The relative orientation of the magnetization in a parallel-alignment (PA) configuration of two nickel electrodes enhanced the current with a bias less than 0.4 V compared with that in an antiparallel-alignment configuration. Consequently, the silicon chain-nickel electrodes yielded good TMR characteristics. In addition, there was polarized spin current in the PA configuration. The spin polarization of sulfur atoms functioning as a linking bridge between the chain and nickel electrode played an important role in the magnetic effects of the electric current.more » Moreover, the hybridization of the sulfur 3p orbital and σ-conjugated silicon 3p orbital contributed to increasing the total current.« less

Esr Spectra of Alkali-Metal Atoms on Helium Nanodroplets: a Theoretical Model for the Prediction of Helium Induced Hyperfine Structure Shifts

NASA Astrophysics Data System (ADS)

Hauser, Reas W.; Filatov, Michael; Ernst, Wolfgang E.

2013-06-01

We predict He-droplet-induced changes of the isotropic HFS constant a_{HFS} of the alkali-metal atoms M = Li, Na, K and Rb on the basis of a model description. Optically detected electron spin resonance spectroscopy has allowed high resolution measurements that show the influence of the helium droplet and its size on the unpaired electron spin density at the alkali nucleus. Our theoretical approach to describe this dependence is based on a combination of two well established techniques: Results of relativistic coupled-cluster calculations on the alkali-He dimers (energy and HFS constant as functions of the binding length) are mapped onto the doped-droplet-situation with the help of helium-density functional theory. We simulate doped droplets He_{N} with N ranging from 50 to 10000, using the diatomic alkali-He-potential energy curves as input. From the obtained density profiles we evaluate average distances between the dopant atom and its direct helium neighborhood. The distances are then set in relation to the variation of the HFS constant with binding length in the simplified alkali-He-dimer model picture. This method yields reliable relative shifts but involves a systematic absolute error. Hence, the absolute values of the shifts are tied to one experimentally determined HFS constant for ^{85}Rb-He_{N = 2000}. With this parameter choice we obtain results in good agreement with the available experimental data for Rb and K^{a,b} confirming the predicted 1/N trend of the functional dependence^{c}. M. Koch, G. Auböck, C. Callegari, and W. E. Ernst, Phys. Rev. Lett. 103, 035302-1-4 (2009) M. Koch, C. Callegari, and W. E. Ernst, Mol. Phys. 108 (7), 1005-1011 (2010) A. W. Hauser, T. Gruber, M. Filatov, and W. E. Ernst, ChemPhysChem (2013) online DOI: 10.1002/cphc.201200697

On the Usage of Locally Dense Basis Sets in the Calculation of NMR Indirect Nuclear Spin-Spin Coupling Constants

NASA Astrophysics Data System (ADS)

Sanchez, Marina; Provasi, Patricio F.; Aucar, Gustavo A.; Sauer, Stephan P. A.

Locally dense basis sets (

Spin-filter specular spin valves

NASA Astrophysics Data System (ADS)

Lu, Z. Q.; Pan, G.; Jibouri, A. A.; Zheng, Yaunkai

2002-01-01

Both a thin free layer and high magnetoresistance (MR) ratio are required in spin valves for high magnetic density recording heads. In traditional spin valve structures, reducing the free layer normally results in a reduction in MR. We report here on a spin-filter specular spin valve with structure Ta 3.5 nm/NiFe 2 nm/IrMn 6 nm/CoFe 1.5 nm/Nol/CoFe 2 nm/Cu 2.2 nm/CoFe tF/Cu tSF/Nol2/Ta 3 nm, which is demonstrated to maintain MR ratio higher than 12% even when the CoFe free layer is reduced to 1 nm. The semiclassical Boltzmann transport equation was used to simulate MR ratio. An optimized MR ratio of ˜14.5% was obtained when tF was about 1.5 nm and tSF about 1.0 nm as a result of the balance between the increase in electron mean free path difference and current shunting through conducting layer. It is found that the Cu enhancing layer not only enhances the MR ratio but also improves soft magnetic properties of CoFe free layer due to the low atomic intermixing observed between Co and Cu. The CoFe free layer of 1-4 nm exhibits a low coercivity of ˜3 Oe even after annealing at 270 °C for 7 h in a field of 1 kOe. Furthermore, the interlayer coupling field Hint between free layer and pinned layer can be controlled by balancing the Rudermann-Kittel-(Kasuya)-Yosida and magnetostatic coupling. Such a thin soft CoFe free layer is particularly attractive for high density read sensor application.

[Measurement of atomic number of alkali vapor and pressure of buffer gas based on atomic absorption].

PubMed

Zheng, Hui-jie; Quan, Wei; Liu, Xiang; Chen, Yao; Lu, Ji-xi

2015-02-01

High sensitivitymagnetic measurementscanbe achieved by utilizing atomic spinmanipulation in the spin-exchange-relaxation-free (SERF) regime, which uses an alkali cell as a sensing element. The atomic number density of the alkali vapor and the pressure of the buffer gasare among the most important parameters of the cell andrequire accurate measurement. A method has been proposed and developedto measure the atomic number density and the pressure based on absorption spectroscopy, by sweeping the absorption line and fittingthe experiment data with a Lorentzian profile to obtainboth parameters. Due to Doppler broadening and pressure broadening, which is mainly dominated by the temperature of the cell and the pressure of buffer gas respectively, this work demonstrates a simulation of the errorbetween the peaks of the Lorentzian profile and the Voigt profile caused by bothfactors. The results indicates that the Doppler broadening contribution is insignificant with an error less than 0.015% at 313-513 K for a 4He density of 2 amg, and an error of 0.1% in the presence of 0.6-5 amg at 393 K. We conclude that the Doppler broadening could be ignored under above conditions, and that the Lorentzianprofile is suitably applied to fit the absorption spectrumobtainingboth parameters simultaneously. In addition we discuss the resolution and the instability due to thelight source, wavelength and the temperature of the cell. We find that the cell temperature, whose uncertainty is two orders of magnitude larger than the instability of the light source and the wavelength, is one of the main factors which contributes to the error.

Emergence of Huge Negative Spin-Transfer Torque in Atomically Thin Co layers

NASA Astrophysics Data System (ADS)

Je, Soong-Geun; Yoo, Sang-Cheol; Kim, Joo-Sung; Park, Yong-Keun; Park, Min-Ho; Moon, Joon; Min, Byoung-Chul; Choe, Sug-Bong

2017-04-01

Current-induced domain wall motion has drawn great attention in recent decades as the key operational principle of emerging magnetic memory devices. As the major driving force of the motion, the spin-orbit torque on chiral domain walls has been proposed and is currently extensively studied. However, we demonstrate here that there exists another driving force, which is larger than the spin-orbit torque in atomically thin Co films. Moreover, the direction of the present force is found to be the opposite of the prediction of the standard spin-transfer torque, resulting in the domain wall motion along the current direction. The symmetry of the force and its peculiar dependence on the domain wall structure suggest that the present force is, most likely, attributed to considerable enhancement of a negative nonadiabatic spin-transfer torque in ultranarrow domain walls. Careful measurements of the giant magnetoresistance manifest a negative spin polarization in the atomically thin Co films which might be responsible for the negative spin-transfer torque.

Atom Tunneling in the Hydroxylation Process of Taurine/α-Ketoglutarate Dioxygenase Identified by Quantum Mechanics/Molecular Mechanics Simulations.

PubMed

Álvarez-Barcia, Sonia; Kästner, Johannes

2017-06-01

Taurine/α-ketoglutarate dioxygenase is one of the most studied α-ketoglutarate-dependent dioxygenases (αKGDs), involved in several biotechnological applications. We investigated the key step in the catalytic cycle of the αKGDs, the hydrogen transfer process, by a quantum mechanics/molecular mechanics approach (B3LYP/CHARMM22). Analysis of the charge and spin densities during the reaction demonstrates that a concerted mechanism takes place, where the H atom transfer happens simultaneously with the electron transfer from taurine to the Fe═O cofactor. We found the quantum tunneling of the hydrogen atom to increase the rate constant by a factor of 40 at 5 °C. As a consequence, a quite high kinetic isotope effect close to 60 is obtained, which is consistent with the experimental value.

Characterization of atomic spin polarization lifetime of cesium vapor cells with neon buffer gas

NASA Astrophysics Data System (ADS)

Lou, Janet W.; Cranch, Geoffrey A.

2018-02-01

The dephasing time of spin-polarized atoms in an atomic vapor cell plays an important role in determining the stability of vapor-cell clocks as well as the sensitivity of optically-pumped magnetometers. The presence of a buffer gas can extend the lifetime of these atoms. Many vapor cell systems operate at a fixed (often elevated) temperature. For ambient temperature operation with no temperature control, it is necessary to characterize the temperature dependence as well. We present a spin-polarization lifetime study of Cesium vapor cells with different buffer gas pressures, and find good agreement with expectations based on the combined effects of wall collisions, spin exchange, and spin destruction. For our (7.5 mm diameter) vapor cells, the lifetime can be increased by two orders of magnitude by introducing Ne buffer gas up to 100 Torr. Additionally, the dependence of the lifetime on temperature is measured (25 - 47 oC) and simulated for the first time to our knowledge with reasonable agreement.

Building Complex Kondo Impurities by Manipulating Entangled Spin Chains.

PubMed

Choi, Deung-Jang; Robles, Roberto; Yan, Shichao; Burgess, Jacob A J; Rolf-Pissarczyk, Steffen; Gauyacq, Jean-Pierre; Lorente, Nicolás; Ternes, Markus; Loth, Sebastian

2017-10-11

The creation of molecule-like structures in which magnetic atoms interact controllably is full of potential for the study of complex or strongly correlated systems. Here, we create spin chains in which a strongly correlated Kondo state emerges from magnetic coupling of transition-metal atoms. We build chains up to ten atoms in length by placing Fe and Mn atoms on a Cu 2 N surface with a scanning tunneling microscope. The atoms couple antiferromagnetically via superexchange interaction through the nitrogen atom network of the surface. The emergent Kondo resonance is spatially distributed along the chain. Its strength can be controlled by mixing atoms of different transition metal elements and manipulating their spatial distribution. We show that the Kondo screening of the full chain by the electrons of the nonmagnetic substrate depends on the interatomic entanglement of the spins in the chain, demonstrating the prerequisites to build and probe spatially extended strongly correlated nanostructures.

Multiconfiguration Pair-Density Functional Theory Spectral Calculations Are Stable to Adding Diffuse Basis Functions.

PubMed

Hoyer, Chad E; Gagliardi, Laura; Truhlar, Donald G

2015-11-05

Time-dependent Kohn-Sham density functional theory (TD-KS-DFT) is useful for calculating electronic excitation spectra of large systems, but the low-energy spectra are often complicated by artificially lowered higher-energy states. This affects even the lowest energy excited states. Here, by calculating the lowest energy spin-conserving excited state for atoms from H to K and for formaldehyde, we show that this problem does not occur in multiconfiguration pair-density functional theory (MC-PDFT). We use the tPBE on-top density functional, which is a translation of the PBE exchange-correlation functional. We compare to a robust multireference method, namely, complete active space second-order perturbation theory (CASPT2), and to TD-KS-DFT with two popular exchange-correlation functionals, PBE and PBE0. We find for atoms that the mean unsigned error (MUE) of MC-PDFT with the tPBE functional improves from 0.42 to 0.40 eV with a double set of diffuse functions, whereas the MUEs for PBE and PBE0 drastically increase from 0.74 to 2.49 eV and from 0.45 to 1.47 eV, respectively.

Observation of the Rabi oscillation of light driven by an atomic spin wave.

PubMed

Chen, L Q; Zhang, Guo-Wan; Bian, Cheng-Ling; Yuan, Chun-Hua; Ou, Z Y; Zhang, Weiping

2010-09-24

Coherent conversion between a Raman pump field and its Stokes field is observed in a Raman process with a strong atomic spin wave initially prepared by another Raman process operated in the stimulated emission regime. The oscillatory behavior resembles the Rabi oscillation in atomic population in a two-level atomic system driven by a strong light field. The Rabi-like oscillation frequency is found to be related to the strength of the prebuilt atomic spin wave. High conversion efficiency of 40% from the Raman pump field to the Stokes field is recorded and it is independent of the input Raman pump field. This process can act as a photon frequency multiplexer and may find wide applications in quantum information science.

Homogenization of Doppler broadening in spin-noise spectroscopy

NASA Astrophysics Data System (ADS)

Petrov, M. Yu.; Ryzhov, I. I.; Smirnov, D. S.; Belyaev, L. Yu.; Potekhin, R. A.; Glazov, M. M.; Kulyasov, V. N.; Kozlov, G. G.; Aleksandrov, E. B.; Zapasskii, V. S.

2018-03-01

The spin-noise spectroscopy, being a nonperturbative linear optics tool, is still reputed to reveal a number of capabilities specific to nonlinear optics techniques. The effect of the Doppler broadening homogenization discovered in this work essentially widens these unique properties of spin-noise spectroscopy. We investigate spin noise of a classical system—cesium atoms vapor with admixture of buffer gas—by measuring the spin-induced Faraday rotation fluctuations in the region of D 2 line. The line, under our experimental conditions, is strongly inhomogeneously broadened due to the Doppler effect. Despite that, optical spectrum of the spin-noise power has the shape typical for the homogeneously broadened line with a dip at the line center. This fact is in stark contrast with the results of previous studies of inhomogeneous quantum dot ensembles and Doppler broadened atomic systems. In addition, the two-color spin-noise measurements have shown, in a highly spectacular way, that fluctuations of the Faraday rotation within the line are either correlated or anticorrelated depending on whether the two wavelengths lie on the same side or on different sides of the resonance. The experimental data are interpreted in the frame of the developed theoretical model which takes into account both kinetics and spin dynamics of Cs atoms. It is shown that the unexpected behavior of the Faraday rotation noise spectra and effective homogenization of the optical transition in the spin-noise measurements are related to smallness of the momentum relaxation time of the atoms as compared with their spin-relaxation time. Our findings demonstrate abilities of spin-noise spectroscopy for studying dynamic properties of inhomogeneously broadened ensembles of randomly moving spins.

Photoemission and x-ray absorption studies of the isostructural to Fe-based superconductors diluted magnetic semiconductor Ba1 -xKx(Zn1 -yMny)2As2

NASA Astrophysics Data System (ADS)

Suzuki, H.; Zhao, K.; Shibata, G.; Takahashi, Y.; Sakamoto, S.; Yoshimatsu, K.; Chen, B. J.; Kumigashira, H.; Chang, F.-H.; Lin, H.-J.; Huang, D. J.; Chen, C. T.; Gu, Bo; Maekawa, S.; Uemura, Y. J.; Jin, C. Q.; Fujimori, A.

2015-04-01

The electronic and magnetic properties of a new diluted magnetic semiconductor (DMS) Ba1 -xKx (Zn1 -yMny )2As2 , which is isostructural to so-called 122-type Fe-based superconductors, are investigated by x-ray absorption spectroscopy (XAS) and resonance photoemission spectroscopy (RPES). Mn L2 ,3-edge XAS indicates that the doped Mn atoms have a valence 2+ and strongly hybridize with the 4 p orbitals of the tetrahedrally coordinating As ligands. The Mn 3 d partial density of states obtained by RPES shows a peak around 4 eV and is relatively high between 0 and 2 eV below the Fermi level (EF) with little contribution at EF, similar to that of the archetypal DMS Ga1 -xMnxAs . This energy level creates a d5 electron configuration with S =5 /2 local magnetic moments at the Mn atoms. Hole carriers induced by K substitution for Ba atoms go into the top of the As 4 p valence band and are weakly bound to the Mn local spins. The ferromagnetic correlation between the local spins mediated by the hole carriers induces ferromagnetism in Ba1 -xKx (Zn1 -yMny )2As2 .

Accurate Mapping of Multilevel Rydberg Atoms on Interacting Spin-1 /2 Particles for the Quantum Simulation of Ising Models

NASA Astrophysics Data System (ADS)

de Léséleuc, Sylvain; Weber, Sebastian; Lienhard, Vincent; Barredo, Daniel; Büchler, Hans Peter; Lahaye, Thierry; Browaeys, Antoine

2018-03-01

We study a system of atoms that are laser driven to n D3 /2 Rydberg states and assess how accurately they can be mapped onto spin-1 /2 particles for the quantum simulation of anisotropic Ising magnets. Using nonperturbative calculations of the pair potentials between two atoms in the presence of electric and magnetic fields, we emphasize the importance of a careful selection of experimental parameters in order to maintain the Rydberg blockade and avoid excitation of unwanted Rydberg states. We benchmark these theoretical observations against experiments using two atoms. Finally, we show that in these conditions, the experimental dynamics observed after a quench is in good agreement with numerical simulations of spin-1 /2 Ising models in systems with up to 49 spins, for which numerical simulations become intractable.

Phenomenological model of spin crossover in molecular crystals as derived from atom-atom potentials.

PubMed

Sinitskiy, Anton V; Tchougréeff, Andrei L; Dronskowski, Richard

2011-08-07

The method of atom-atom potentials, previously applied to the analysis of pure molecular crystals formed by either low-spin (LS) or high-spin (HS) forms (spin isomers) of Fe(II) coordination compounds (Sinitskiy et al., Phys. Chem. Chem. Phys., 2009, 11, 10983), is used to estimate the lattice enthalpies of mixed crystals containing different fractions of the spin isomers. The crystals under study were formed by LS and HS isomers of Fe(phen)(2)(NCS)(2) (phen = 1,10-phenanthroline), Fe(btz)(2)(NCS)(2) (btz = 5,5',6,6'-tetrahydro-4H,4'H-2,2'-bi-1,3-thiazine), and Fe(bpz)(2)(bipy) (bpz = dihydrobis(1-pyrazolil)borate, and bipy = 2,2'-bipyridine). For the first time the phenomenological parameters Γ pertinent to the Slichter-Drickamer model (SDM) of several materials were independently derived from the microscopic model of the crystals with use of atom-atom potentials of intermolecular interaction. The accuracy of the SDM was checked against the numerical data on the enthalpies of mixed crystals. Fair semiquantitative agreement with the experimental dependence of the HS fraction on temperature was achieved with use of these values. Prediction of trends in Γ values as a function of chemical composition and geometry of the crystals is possible with the proposed approach, which opens a way to rational design of spin crossover materials with desired properties. This journal is © the Owner Societies 2011

Toroidal high-spin isomers in the nucleus 304120

NASA Astrophysics Data System (ADS)

Staszczak, A.; Wong, Cheuk-Yin; Kosior, A.

2017-05-01

Background: Strongly deformed oblate superheavy nuclei form an intriguing region where the toroidal nuclear structures may bifurcate from the oblate spheroidal shape. The bifurcation may be facilitated when the nucleus is endowed with a large angular moment about the symmetry axis with I =Iz . The toroidal high-K isomeric states at their local energy minima can be theoretically predicted using the cranked self-consistent Skyrme-Hartree-Fock method. Purpose: We use the cranked Skyrme-Hartree-Fock method to predict the properties of the toroidal high-spin isomers in the superheavy nucleus 120304184. Method: Our method consists of three steps: First, we use the deformation-constrained Skyrme-Hartree-Fock-Bogoliubov approach to search for the nuclear density distributions with toroidal shapes. Next, using these toroidal distributions as starting configurations, we apply an additional cranking constraint of a large angular momentum I =Iz about the symmetry z axis and search for the energy minima of the system as a function of the deformation. In the last step, if a local energy minimum with I =Iz is found, we perform at this point the cranked symmetry- and deformation-unconstrained Skyrme-Hartree-Fock calculations to locate a stable toroidal high-spin isomeric state in free convergence. Results: We have theoretically located two toroidal high-spin isomeric states of 120304184 with an angular momentum I =Iz=81 ℏ (proton 2p-2h, neutron 4p-4h excitation) and I =Iz=208 ℏ (proton 5p-5h, neutron 8p-8h) at the quadrupole moment deformations Q20=-297.7 b and Q20=-300.8 b with energies 79.2 and 101.6 MeV above the spherical ground state, respectively. The nuclear density distributions of the toroidal high-spin isomers 120304184(Iz=81 ℏ and 208 ℏ ) have the maximum density close to the nuclear matter density, 0.16 fm-3, and a torus major to minor radius aspect ratio R /d =3.25 . Conclusions: We demonstrate that aligned angular momenta of Iz=81 ℏ and 208 ℏ arising from multiparticle-multihole excitations in the toroidal system of 120304184 can lead to high-spin isomeric states, even though the toroidal shape of 120304184 without spin is unstable. Toroidal energy minima without spin may be possible for superheavy nuclei with higher atomic numbers, Z ≳122 , as reported previously [7 A. Staszczak and C. Y. Wong, Acta Phys. Pol. B 40, 753 (2008)].

Toroidal high-spin isomers in the nucleus 120 304

DOE PAGES

Staszczak, A.; Wong, Cheuk-Yin; Kosior, A.

2017-05-22

Strongly deformed oblate superheavy nuclei form an intriguing region where the toroidal nuclear structures may bifurcate from the oblate spheroidal shape. The bifurcation may be facilitated when the nucleus is endowed with a large angular moment about the symmetry axis withmore » $$I=I_{z}$$. The toroidal high-$K$ isomeric states at their local energy minima can be theoretically predicted using the cranked self-consistent Skyrme-Hartree-Fock method. We use the cranked Skyrme-Hartree-Fock method to predict the properties of the toroidal high-spin isomers in the superheavy nucleus $$^{304}{120}_{184}$$. This method consists of three steps: first, we use the deformation-constrained Skyrme-Hartree-Fock-Bogoliubov approach to search for the nuclear density distributions with toroidal shapes. Next, using these toroidal distributions as starting configurations we apply an additional cranking constraint of a large angular momentum $$I=I_{z}$$ about the symmetry $z$-axis and search for the energy minima of the system as a function of the deformation. In the last step, if a local energy minimum with $$I=I_{z}$$ is found, we perform at this point the cranked symmetry- and deformation-unconstrained Skyrme-Hartree-Fock calculations to locate a stable toroidal high-spin isomeric state in free convergence. Furthemore, we have theoretically located two toroidal high-spin isomeric states of $$^{304}{120}_{184}$$ with an angular momentum $I$=$$I_z$$=81$$\\hbar$$ (proton 2p-2h, neutron 4p-4h excitation) and $I$=$$I_z$$=208$$\\hbar$$ (proton 5p-5h, neutron 8p-8h) at the quadrupole moment deformations $$Q_{20}=-297.7$$~b and $$Q_{20}=-300.8$$~b with energies 79.2 MeV and 101.6 MeV above the spherical ground state, respectively. The nuclear density distributions of the toroidal high-spin isomers $$^{304}{120}_{184}(I_z$$=81$$\\hbar$$ and 208$$\\hbar$$) have the maximum density close to the nuclear matter density, 0.16 fm$$^{-3}$$, and a torus major to minor radius aspect ratio $R/d=3.25$. Here, we demonstrate that aligned angular momenta of $$I_z$$=81$$\\hbar$$ and 208$$\\hbar$$ arising from multi-particle-multi-hole excitations in the toroidal system of $$^{304}{120}_{184}$$ can lead to high-spin isomeric states, even though the toroidal shape of $$^{304}120_{184}$$ without spin is unstable. Toroidal energy minima without spin may be possible for superheavy nuclei with higher atomic numbers, $$Z\\gtrsim$$122, as reported previously [A. Staszczak and C. Y. Wong,Acta Phys. Pol. B 40 , 753 (2008)].« less

Quantum spin chains with multiple dynamics

NASA Astrophysics Data System (ADS)

Chen, Xiao; Fradkin, Eduardo; Witczak-Krempa, William

2017-11-01

Many-body systems with multiple emergent time scales arise in various contexts, including classical critical systems, correlated quantum materials, and ultracold atoms. We investigate such nontrivial quantum dynamics in a different setting: a spin-1 bilinear-biquadratic chain. It has a solvable entangled ground state, but a gapless excitation spectrum that is poorly understood. By using large-scale density matrix renormalization group simulations, we find that the lowest excitations have a dynamical exponent z that varies from 2 to 3.2 as we vary a coupling in the Hamiltonian. We find an additional gapless mode with a continuously varying exponent 2 ≤z <2.7 , which establishes the presence of multiple dynamics. In order to explain these striking properties, we construct a continuum wave function for the ground state, which correctly describes the correlations and entanglement properties. We also give a continuum parent Hamiltonian, but show that additional ingredients are needed to capture the excitations of the chain. By using an exact mapping to the nonequilibrium dynamics of a classical spin chain, we find that the large dynamical exponent is due to subdiffusive spin motion. Finally, we discuss the connections to other spin chains and to a family of quantum critical models in two dimensions.

Adsorption of gas molecules on a manganese phthalocyanine molecular device and its possibility as a gas sensor.

PubMed

Zou, Dongqing; Zhao, Wenkai; Cui, Bin; Li, Dongmei; Liu, Desheng

2018-01-17

A theoretical investigation of the gas detection performance of manganese(ii) phthalocyanine (MnPc) molecular junctions for six different gases (NO, CO, O 2 , CO 2 , NO 2 , and NH 3 ) is executed through a non-equilibrium Green's function technique in combination with spin density functional theory. Herein, we systematically studied the adsorption structural configurations, the adsorption energy, the charge transfer, and the spin transport properties of the MnPc molecular junctions with these gas adsorbates. Remarkably, NO adsorption can achieve an off-state of the Mn spin; this may be an effective measure to switch the molecular spin. In addition, our results indicate that by measuring spin filter efficiency and the changes in total current through the molecular junctions, the CO, NO, O 2 , and NO 2 gas molecules can be detected selectively. However, the CO 2 and NH 3 gas adsorptions are difficult to be detected due to weak van der Waals interaction between these two gases and central Mn atom. Our findings provide important clues to the application of nanosensors for highly sensitive and selective based on MnPc molecular junction systems.

Many-body physics using cold atoms

NASA Astrophysics Data System (ADS)

Sundar, Bhuvanesh

Advances in experiments on dilute ultracold atomic gases have given us access to highly tunable quantum systems. In particular, there have been substantial improvements in achieving different kinds of interaction between atoms. As a result, utracold atomic gases oer an ideal platform to simulate many-body phenomena in condensed matter physics, and engineer other novel phenomena that are a result of the exotic interactions produced between atoms. In this dissertation, I present a series of studies that explore the physics of dilute ultracold atomic gases in different settings. In each setting, I explore a different form of the inter-particle interaction. Motivated by experiments which induce artificial spin-orbit coupling for cold fermions, I explore this system in my first project. In this project, I propose a method to perform universal quantum computation using the excitations of interacting spin-orbit coupled fermions, in which effective p-wave interactions lead to the formation of a topological superfluid. Motivated by experiments which explore the physics of exotic interactions between atoms trapped inside optical cavities, I explore this system in a second project. I calculate the phase diagram of lattice bosons trapped in an optical cavity, where the cavity modes mediates effective global range checkerboard interactions between the atoms. I compare this phase diagram with one that was recently measured experimentally. In two other projects, I explore quantum simulation of condensed matter phenomena due to spin-dependent interactions between particles. I propose a method to produce tunable spin-dependent interactions between atoms, using an optical Feshbach resonance. In one project, I use these spin-dependent interactions in an ultracold Bose-Fermi system, and propose a method to produce the Kondo model. I propose an experiment to directly observe the Kondo effect in this system. In another project, I propose using lattice bosons with a large hyperfine spin, which have Feshbach-induced spin-dependent interactions, to produce a quantum dimer model. I propose an experiment to detect the ground state in this system. In a final project, I develop tools to simulate the dynamics of fermionic superfluids in which fermions interact via a short-range interaction.

Precision bounds for gradient magnetometry with atomic ensembles

NASA Astrophysics Data System (ADS)

Apellaniz, Iagoba; Urizar-Lanz, Iñigo; Zimborás, Zoltán; Hyllus, Philipp; Tóth, Géza

2018-05-01

We study gradient magnetometry with an ensemble of atoms with arbitrary spin. We calculate precision bounds for estimating the gradient of the magnetic field based on the quantum Fisher information. For quantum states that are invariant under homogeneous magnetic fields, we need to measure a single observable to estimate the gradient. On the other hand, for states that are sensitive to homogeneous fields, a simultaneous measurement is needed, as the homogeneous field must also be estimated. We prove that for the cases studied in this paper, such a measurement is feasible. We present a method to calculate precision bounds for gradient estimation with a chain of atoms or with two spatially separated atomic ensembles. We also consider a single atomic ensemble with an arbitrary density profile, where the atoms cannot be addressed individually, and which is a very relevant case for experiments. Our model can take into account even correlations between particle positions. While in most of the discussion we consider an ensemble of localized particles that are classical with respect to their spatial degree of freedom, we also discuss the case of gradient metrology with a single Bose-Einstein condensate.

Reactions of substituted benzene anions with N and O atoms: Chemistry in Titan's upper atmosphere and the interstellar medium

NASA Astrophysics Data System (ADS)

Wang, Zhe-Chen; Bierbaum, Veronica M.

2016-06-01

The likely existence of aromatic anions in many important extraterrestrial environments, from the atmosphere of Titan to the interstellar medium (ISM), is attracting increasing attention. Nitrogen and oxygen atoms are also widely observed in the ISM and in the ionospheres of planets and moons. In the current work, we extend previous studies to explore the reactivity of prototypical aromatic anions (deprotonated toluene, aniline, and phenol) with N and O atoms both experimentally and computationally. The benzyl and anilinide anions both exhibit slow associative electron detachment (AED) processes with N atom, and moderate reactivity with O atom in which AED dominates but ionic products are also formed. The reactivity of phenoxide is dramatically different; there is no measurable reaction with N atom, and the moderate reactivity with O atom produces almost exclusively ionic products. The reaction mechanisms are studied theoretically by employing density functional theory calculations, and spin conversion is found to be critical for understanding some product distributions. This work provides insight into the rich gas-phase chemistry of aromatic ion-atom reactions and their relevance to ionospheric and interstellar chemistry.

Understanding the spin-driven polarizations in Bi MO3 (M = 3 d transition metals) multiferroics

NASA Astrophysics Data System (ADS)

Kc, Santosh; Lee, Jun Hee; Cooper, Valentino R.

Bismuth ferrite (BiFeO3) , a promising multiferroic, stabilizes in a perovskite type rhombohedral crystal structure (space group R3c) at room temperature. Recently, it has been reported that in its ground state it possess a huge spin-driven polarization. To probe the underlying mechanism of this large spin-phonon response, we examine these couplings within other Bi based 3 d transition metal oxides Bi MO3 (M = Ti, V, Cr, Mn, Fe, Co, Ni) using density functional theory. Our results demonstrate that this large spin-driven polarization is a consequence of symmetry breaking due to competition between ferroelectric distortions and anti-ferrodistortive octahedral rotations. Furthermore, we find a strong dependence of these enhanced spin-driven polarizations on the crystal structure; with the rhombohedral phase having the largest spin-induced atomic distortions along [111]. These results give us significant insights into the magneto-electric coupling in these materials which is essential to the magnetic and electric field control of electric polarization and magnetization in multiferroic based devices. Research is supported by the US Department of Energy, Office of Science, Basic Energy Sciences, Materials Science and Engineering Division and the Office of Science Early Career Research Program (V.R.C) and used computational resources at NERSC.

Antiferromagnetic Spin Coupling between Rare Earth Adatoms and Iron Islands Probed by Spin-Polarized Tunneling

PubMed Central

Coffey, David; Diez-Ferrer, José Luis; Serrate, David; Ciria, Miguel; Fuente, César de la; Arnaudas, José Ignacio

2015-01-01

High-density magnetic storage or quantum computing could be achieved using small magnets with large magnetic anisotropy, a requirement that rare-earth iron alloys fulfill in bulk. This compelling property demands a thorough investigation of the magnetism in low dimensional rare-earth iron structures. Here, we report on the magnetic coupling between 4f single atoms and a 3d magnetic nanoisland. Thulium and lutetium adatoms deposited on iron monolayer islands pseudomorphically grown on W(110) have been investigated at low temperature with scanning tunneling microscopy and spectroscopy. The spin-polarized current indicates that both kind of adatoms have in-plane magnetic moments, which couple antiferromagnetically with their underlying iron islands. Our first-principles calculations explain the observed behavior, predicting an antiparallel coupling of the induced 5d electrons magnetic moment of the lanthanides with the 3d magnetic moment of iron, as well as their in-plane orientation, and pointing to a non-contribution of 4f electrons to the spin-polarized tunneling processes in rare earths. PMID:26333417

High-spin ribbons and antiferromagnetic ordering of a Mn(II)-biradical-Mn(II) complex.

PubMed

Fatila, Elisabeth M; Clérac, Rodolphe; Rouzières, Mathieu; Soldatov, Dmitriy V; Jennings, Michael; Preuss, Kathryn E

2013-09-11

A binuclear metal coordination complex of the first thiazyl-based biradical ligand 1 is reported (1 = 4,6-bis(1,2,3,5-dithiadiazolyl)pyrimidine; hfac =1,1,1,5,5,5,-hexafluoroacetylacetonato-). The Mn(hfac)2-biradical-Mn(hfac)2 complex 2 is a rare example of a discrete, molecular species employing a neutral bridging biradical ligand. It is soluble in common organic solvents and can be easily sublimed as a crystalline solid. Complex 2 has a spin ground state of S(T) = 4 resulting from antiferromagnetic coupling between the S(birad) = 1 biradical bridging ligand and two S(Mn) = 5/2 Mn(II) ions. Electrostatic contacts between atoms with large spin density promote a ferromagnetic arrangement of the moments of neighboring complexes in ribbon-like arrays. Weak antiferromagnetic coupling between these high-spin ribbons stabilizes an ordered antiferromagnetic ground state below 4.5 K. This is an unusual example of magnetic ordering in a molecular metal-radical complex, wherein the electrostatic contacts that direct the crystal packing are also responsible for providing an efficient exchange coupling pathway between molecules.

Rolf Landauer and Charles H. Bennett Award Talk: Experimental development of spin qubits in silicon

NASA Astrophysics Data System (ADS)

Morello, Andrea

The modern information era is built on silicon nanoelectronic devices. The future quantum information era might be built on silicon too, if we succeed in controlling the interactions between individual spins hosted in silicon nanostructures. Spins in silicon constitute excellent solid-state qubits, because of the weak spin-orbit coupling and the possibility to remove nuclear spins from the environment through 28Si isotopic enrichment. Substitutional 31P atoms in silicon behave approximately like hydrogen in vacuum, providing two spin 1/2 qubits - the donor-bound electron and the 31P nucleus - that can be coherently controlled, read out in single-shot, and are naturally coupled through the hyperfine interaction. In isotopically-enriched 28Si, these single-atom qubits have demonstrated outstanding coherence times, up to 35 seconds for the nuclear spin, and 1-qubit gate fidelities well above 99.9% for both the electron and the nucleus. The hyperfine coupling provides a built-in interaction to entangle the two qubits within one atom. The combined initialization, control and readout fidelities result in a violation of Bell's inequality with S = 2 . 70 , a record value for solid-state qubits. Despite being identical atomic systems, 31P atoms can be addressed individually by locally modifying the hyperfine interaction through electrostatic gating. Multi-qubit logic gates can be mediated either by the exchange interaction or by electric dipole coupling. Scaling up beyond a single atom presents formidable challenges, but provides a pathway to building quantum processors that are compatible with standard semiconductor fabrication, and retain a nanometric footprint, important for truly large-scale quantum computers. Work supported by US Army Research Office (W911NF-13-1-0024) and Australian Research Council (CE110001027).

Electronic and Spatial Structures of Water-Soluble Dinitrosyl Iron Complexes with Thiol-Containing Ligands Underlying Their Ability to Act as Nitric Oxide and Nitrosonium Ion Donors

PubMed Central

Vanin, Anatoly F.; Burbaev, Dosymzhan Sh.

2011-01-01

The ability of mononuclear dinitrosyl iron commplexes (M-DNICs) with thiolate ligands to act as NO donors and to trigger S-nitrosation of thiols can be explain only in the paradigm of the model of the [Fe+(NO+)2] core ({Fe(NO)2}7 according to the Enemark-Feltham classification). Similarly, the {(RS−)2Fe+(NO+)2}+ structure describing the distribution of unpaired electron density in M-DNIC corresponds to the low-spin (S = 1/2) state with a d7 electron configuration of the iron atom and predominant localization of the unpaired electron on MO(dz2) and the square planar structure of M-DNIC. On the other side, the formation of molecular orbitals of M-DNIC including orbitals of the iron atom, thiolate and nitrosyl ligands results in a transfer of electron density from sulfur atoms to the iron atom and nitrosyl ligands. Under these conditions, the positive charge on the nitrosyl ligands diminishes appreciably, the interaction of the ligands with hydroxyl ions or with thiols slows down and the hydrolysis of nitrosyl ligands and the S-nitrosating effect of the latter are not manifested. Most probably, the S-nitrosating effect of nitrosyl ligands is a result of weak binding of thiolate ligands to the iron atom under conditions favoring destabilization of M-DNIC. PMID:22505886

Electronic and spatial structures of water-soluble dinitrosyl iron complexes with thiol-containing ligands underlying their ability to act as nitric oxide and nitrosonium ion donors.

PubMed

Vanin, Anatoly F; Burbaev, Dosymzhan Sh

2011-01-01

The ability of mononuclear dinitrosyl iron commplexes (M-DNICs) with thiolate ligands to act as NO donors and to trigger S-nitrosation of thiols can be explain only in the paradigm of the model of the [Fe(+)(NO(+))(2)] core ({Fe(NO)(2)}(7) according to the Enemark-Feltham classification). Similarly, the {(RS(-))(2)Fe(+)(NO(+))(2)}(+) structure describing the distribution of unpaired electron density in M-DNIC corresponds to the low-spin (S = 1/2) state with a d(7) electron configuration of the iron atom and predominant localization of the unpaired electron on MO(d(z2)) and the square planar structure of M-DNIC. On the other side, the formation of molecular orbitals of M-DNIC including orbitals of the iron atom, thiolate and nitrosyl ligands results in a transfer of electron density from sulfur atoms to the iron atom and nitrosyl ligands. Under these conditions, the positive charge on the nitrosyl ligands diminishes appreciably, the interaction of the ligands with hydroxyl ions or with thiols slows down and the hydrolysis of nitrosyl ligands and the S-nitrosating effect of the latter are not manifested. Most probably, the S-nitrosating effect of nitrosyl ligands is a result of weak binding of thiolate ligands to the iron atom under conditions favoring destabilization of M-DNIC.

Atom Interferometry on Atom Chips - A Novel Approach Towards Precision Inertial Navigation System - PINS

DTIC Science & Technology

2010-06-01

Demonstration of an area-enclosing guided-atom interferometer for rotation sensing, Phys. Rev. Lett. 99, 173201 (2007). 4. Heralded Single- Magnon Quantum...excitations are quantized spin waves ( magnons ), such that transitions between its energy levels ( magnon number states) correspond to highly directional...polarization storage in the form of a single collective-spin excitation ( magnon ) that is shared between two spatially overlapped atomic ensembles

Ion-Atom Cold Collisions and Atomic Clocks

NASA Technical Reports Server (NTRS)

Prestage, John D.; Maleki, Lute; Tjoelker, Robert L.

1997-01-01

Collisions between ultracold neutral atoms have for some time been the subject of investigation, initially with hydrogen and more recently with laser cooled alkali atoms. Advances in laser cooling and trapping of neutral atoms in a Magneto-Optic Trap (MOT) have made cold atoms available as the starting point for many laser cooled atomic physics investigations. The most spectacularly successful of these, the observation of Bose-Einstein Condensation (BEC) in a dilute ultra-cold spin polarized atomic vapor, has accelerated the study of cold collisions. Experimental and theoretical studies of BEC and the long range interaction between cold alkali atoms is at the boundary of atomic and low temperature physics. Such studies have been difficult and would not have been possible without the development and advancement of laser cooling and trapping of neutral atoms. By contrast, ion-atom interactions at low temperature, also very difficult to study prior to modern day laser cooling, have remained largely unexplored. But now, many laboratories worldwide have almost routine access to cold neutral atoms. The combined technologies of ion trapping, together with laser cooling of neutrals has made these studies experimentally feasible and several very important, novel applications might come out of such investigations . This paper is an investigation of ion-atom interactions in the cold and ultra-cold temperature regime. Some of the collisional ion-atom interactions present at room temperature are very much reduced in the low temperature regime. Reaction rates for charge transfer between unlike atoms, A + B(+) approaches A(+) + B, are expected to fall rapidly with temperature, approximately as T(sup 5/2). Thus, cold mixtures of atoms and ions are expected to coexist for very long times, unlike room temperature mixtures of the same ion-atom combination. Thus, it seems feasible to cool ions via collisions with laser cooled atoms. Many of the conventional collisional interactions, exploited as a useful tool at room temperature and higher, are greatly enhanced at low energy. For example, collisional spin transfer from one species of polarized atoms to another has long been a useful method for polarizing a sample of atoms where no other means was available. Because optical pumping cannot be used to polarize the nuclear spin of Xe-129 or He-3 (for use in nmr imaging of the lungs), the nuclear spins are polarized via collisions with an optically pumped Rb vapor in a cell containing both gases. In another case, a spin polarized thermal Cs beam was used to polarize the hyperfine states of trapped He(+)-3 ions in order to measure their hyperfine clock transition frequency. The absence of an x-ray light source to optically pump the ground state of the He(+)-3 ion necessitated this alternative state preparation. Similarly, Cd(+) and Sr(+) ions were spin-oriented via collisions in a cell with optically pumped Rb vapor. Resonant RF spin changing transitions in the ground state of the ions were detected by changes in the Rb resonance light absorption. Because cold collision spin exchange rates scale with temperature as T(sup -1/2) this technique is expected to be a far more powerful tool than the room temperature counterpart. This factor of 100 or more enhancement in spin exchange reaction rates at low temperatures is the basis for a novel trapped ion clock where laser cooled neutrals will cool, state select and monitor the ion clock transition. The advantage over conventional direct laser cooling of trapped ions is that the very expensive and cumbersome UV laser light sources, required to excite the ionic cooling transition, are effectively replaced by simple diode lasers.

Controlled rephasing of single spin-waves in a quantum memory based on cold atoms

NASA Astrophysics Data System (ADS)

Farrera, Pau; Albrecht, Boris; Heinze, Georg; Cristiani, Matteo; de Riedmatten, Hugues; Quantum Photonics With Solids; Atoms Team

2015-05-01

Quantum memories for light allow a reversible transfer of quantum information between photons and long lived matter quantum bits. In atomic ensembles, this information is commonly stored in the form of single collective spin excitations (spin-waves). In this work we demonstrate that we can actively control the dephasing of the spin-waves created in a quantum memory based on a cold Rb87 atomic ensemble. The control is provided by an external magnetic field gradient, which induces an inhomogeneous broadening of the atomic hyperfine levels. We show that acting on this gradient allows to control the dephasing of individual spin-waves and to induce later a rephasing. The spin-waves are then mapped into single photons, and we demonstrate experimentally that the active rephasing preserves the sub-Poissonian statistics of the retrieved photons. Finally we show that this rephasing control enables the creation and storage of multiple spin-waves in different temporal modes, which can be selectively readout. This is an important step towards the implementation of a functional temporally multiplexed quantum memory for quantum repeaters. We acknowledge support from the ERC starting grant, the Spanish Ministry of Economy and Competitiveness, the Fondo Europeo de Desarrollo Regional, and the International PhD- fellowship program ``la Caixa''-Severo Ochoa @ICFO.

Equation of State for Isospin Asymmetric Nuclear Matter Using Lane Potential

NASA Astrophysics Data System (ADS)

Basu, D. N.; Chowdhury, P. Roy; Samanta, C.

2006-10-01

A mean field calculation for obtaining the equation of state (EOS) for symmetric nuclear matter from a density dependent M3Y interaction supplemented by a zero-range potential is described. The energy per nucleon is minimized to obtain the ground state of symmetric nuclear matter. The saturation energy per nucleon used for nuclear matter calculations is determined from the co-efficient of the volume term of Bethe--Weizsäcker mass formula which is evaluated by fitting the recent experimental and estimated atomic mass excesses from Audi--Wapstra--Thibault atomic mass table by minimizing the mean square deviation. The constants of density dependence of the effective interaction are obtained by reproducing the saturation energy per nucleon and the saturation density of spin and isospin symmetric cold infinite nuclear matter. The EOS of symmetric nuclear matter, thus obtained, provide reasonably good estimate of nuclear incompressibility. Once the constants of density dependence are determined, EOS for asymmetric nuclear matter is calculated by adding to the isoscalar part, the isovector component of the M3Y interaction that do not contribute to the EOS of symmetric nuclear matter. These EOS are then used to calculate the pressure, the energy density and the velocity of sound in symmetric as well as isospin asymmetric nuclear matter.

Atomic contributions from spin-orbit coupling to 29Si NMR chemical shifts in metallasilatrane complexes.

PubMed

Autschbach, Jochen; Sutter, Kiplangat; Truflandier, Lionel A; Brendler, Erica; Wagler, Jörg

2012-10-01

New members of a novel class of metallasilatrane complexes [X-Si-(μ-mt)(4)-M-Y], with M=Ni, Pd, Pt, X=F, Cl, Y=Cl, Br, I, and mt=2-mercapto-1-methylimidazolide, have been synthesized and characterized structurally by X-ray diffraction and by (29)Si solid-state NMR. Spin-orbit (SO) effects on the (29)Si chemical shifts induced by the metal, by the sulfur atoms in the ligand, and by heavy halide ligands Y=Cl, Br, I were investigated with the help of relativistic density functional calculations. Operators used in the calculations were constructed such that SO coupling can selectively be switched off for certain atoms. The unexpectedly large SO effects on the (29)Si shielding in the Ni complex with X=Y=Cl reported recently originate directly from the Ni atom, not from other moderately heavy atoms in the complex. With respect to Pd, SO effects are amplified for Ni owing to its smaller ligand-field splitting, despite the smaller nuclear charge. In the X=Cl, Y=Cl, Br, I series of complexes the Y ligand strongly modulates the (29)Si shift by amplifying or suppressing the metal SO effects. The pronounced delocalization of the partially covalent M←Y bond plays an important role in modulating the (29)Si shielding. We also demonstrate an influence from the X ligand on the (29)Si SO shielding contributions originating at Y. The NMR spectra for [X-Si-(μ-mt)(4)-M-Y] must be interpreted mainly based on electronic and relativistic effects, rather than structural differences between the complexes. The results highlight the sometimes unintuitive role of SO coupling in NMR spectra of complexes containing heavy atoms. Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Spin-orbit-coupled Fermi gases of two-electron ytterbium atoms

NASA Astrophysics Data System (ADS)

He, Chengdong; Song, Bo; Haciyev, Elnur; Ren, Zejian; Seo, Bojeong; Zhang, Shanchao; Liu, Xiong-Jun; Jo, Gyu-Boong

2017-04-01

Spin-orbit coupling (SOC) has been realized in bosonic and fermionic atomic gases opening an avenue to novel physics associated with spin-momentum locking. In this talk, we will demonstrate all-optical method coupling two hyperfine ground states of 173Yb fermions through a narrow optical transition 1S0 -> 3P1. An optical AC Stark shift is applied to split the ground hyperfine levels and separate out an effective spin-1/2 subspace from other spin states for the realization of SOC. The spin dephasing dynamics and the asymmetric momentum distribution of the spin-orbit coupled Fermi gas are observed as a hallmark of SOC. The implementation of all-optical SOC for ytterbium fermions should offer a new route to a long-lived spin-orbit coupled Fermi gas and greatly expand our capability in studying novel spin-orbit physics with alkaline-earth-like atoms. Other ongoing experimental works related to SOC will be also discussed. Funded by Croucher Foundation and Research Grants Council (RGC) of Hong Kong (Project ECS26300014, GRF16300215, GRF16311516, and Croucher Innovation Grants); MOST (Grant No. 2016YFA0301604) and NSFC (No. 11574008).

Theoretical study of the S…Cl interaction between sulfides and atomic chlorine. Nature and strength of the two-center three-electron bond

NASA Astrophysics Data System (ADS)

Sutradhar, Dipankar; Zeegers-Huyskens, Thérèse; Chandra, Asit. K.

2017-05-01

The interaction between sulfides (H2S, CH3SH, CH3CH2SH, CH3SCH3 and CH3SCH2F) and atomic chlorine is investigated using DFT based LC-BLYP and CCSD(T) methods in conjugation with the aug-cc-pVTZ basis set. The intermolecular S…Cl distances in the complexes range between 2.5922 Å (H2S…Cl) and 2.5273 Å (CH3SCH3…Cl). The interaction energies ranging between -29.1 and -77.5 kJ mol-1 reveal the formation of relatively strong 2c-3e S…Cl bonds. The binding energies are linearly related to the proton affinity of the sulfides, to the charge transfer taking place from the sulfides to the Cl atom and inversely proportional to the difference between the ionization potential of the sulfides and the electron affinity of the Cl atom. The spin density analysis suggests that almost 48% of the spin is transferred from the Cl to the S atom in the strongest CH3SCH3…Cl complex. The AIM analysis shows that the S…Cl interaction possess a significant covalent character which decreases with decreasing binding strength of the complexes. All the data indicate that the S…Cl 2c-3e bonds are stronger than the O…Cl or N…Cl bonds and more covalent in nature. The variation of the CH distances and the blue shifts of the ν(CH) vibration resulting from the interaction with Cl are discussed.

The Carina Nebula and Gum 31 molecular complex - II. The distribution of the atomic gas revealed in unprecedented detail

NASA Astrophysics Data System (ADS)

Rebolledo, David; Green, Anne J.; Burton, Michael; Brooks, Kate; Breen, Shari L.; Gaensler, B. M.; Contreras, Yanett; Braiding, Catherine; Purcell, Cormac

2017-12-01

We report high spatial resolution observations of the H I 21cm line in the Carina Nebula and the Gum 31 region obtained with the Australia Telescope Compact Array. The observations covered ∼12 °^2 centred on l = 287.5°, b = -1°, achieving an angular resolution of ∼35 arcsec. The H I map revealed complex filamentary structures across a wide range of velocities. Several 'bubbles' are clearly identified in the Carina Nebula complex, produced by the impact of the massive star clusters located in this region. An H I absorption profile obtained towards the strong extragalactic radio source PMN J1032-5917 showed the distribution of the cold component of the atomic gas along the Galactic disc, with the Sagittarius-Carina and Perseus spiral arms clearly distinguishable. Preliminary calculations of the optical depth and spin temperatures of the cold atomic gas show that the H I line is opaque (τ ≳ 2) at several velocities in the Sagittarius-Carina spiral arm. The spin temperature is ∼100 K in the regions with the highest optical depth, although this value might be lower for the saturated components. The atomic mass budget of Gum 31 is ∼35 per cent of the total gas mass. H I self-absorption features have molecular counterparts and good spatial correlation with the regions of cold dust as traced by the infrared maps. We suggest that in Gum 31 regions of cold temperature and high density are where the atomic to molecular gas-phase transition is likely to be occurring.

An ab initio MO study of heavy atom effects on the zero-field splitting tensors of high-spin nitrenes: how the spin-orbit contributions are affected.

PubMed

Sugisaki, Kenji; Toyota, Kazuo; Sato, Kazunobu; Shiomi, Daisuke; Kitagawa, Masahiro; Takui, Takeji

2014-05-21

The CASSCF and the hybrid CASSCF-MRMP2 methods are applied to the calculations of spin-spin and spin-orbit contributions to the zero-field splitting tensors (D tensors) of the halogen-substituted spin-septet 2,4,6-trinitrenopyridines, focusing on the heavy atom effects on the spin-orbit term of the D tensors (D(SO) tensors). The calculations reproduced experimentally determined |D| values within an error of 15%. Halogen substitutions at the 3,5-positions are less influential in the spin-spin dipolar (D(SS)) term of 2,4,6-trinitrenopyridines, although the D(SO) terms are strongly affected by the introduction of heavier halogens. The absolute sign of the D(SO) value (D = D(ZZ) - (D(XX) + D(YY))/2) of 3,5-dibromo derivative 3 is predicted to be negative, which contradicts the Pederson-Khanna (PK) DFT result previously reported. The large negative contributions to the D(SO) value of 3 arise from the excited spin-septet states ascribed mainly to the excitations of in-plane lone pair of bromine atoms → SOMO of π nature. The importance of the excited states involving electron transitions from the lone pair orbital of the halogen atom is also confirmed in the D(SO) tensors of halogen-substituted para-phenylnitrenes. A new scheme based on the orbital region partitioning is proposed for the analysis of the D(SO) tensors as calculated by means of the PK-DFT approach.

Accuracy of ab initio electron correlation and electron densities in vanadium dioxide

NASA Astrophysics Data System (ADS)

Kylänpää, Ilkka; Balachandran, Janakiraman; Ganesh, Panchapakesan; Heinonen, Olle; Kent, Paul R. C.; Krogel, Jaron T.

2017-11-01

Diffusion quantum Monte Carlo results are used as a reference to analyze properties related to phase stability and magnetism in vanadium dioxide computed with various formulations of density functional theory. We introduce metrics related to energetics, electron densities and spin densities that give us insight on both local and global variations in the antiferromagnetic M1 and R phases. Importantly, these metrics can address contributions arising from the challenging description of the 3 d orbital physics in this material. We observe that the best description of energetics between the structural phases does not correspond to the best accuracy in the charge density, which is consistent with observations made recently by Medvedev et al. [Science 355, 371 (2017), 10.1126/science.aag0410] in the context of isolated atoms. However, we do find evidence that an accurate spin density connects to correct energetic ordering of different magnetic states in VO2, although local, semilocal, and meta-GGA functionals tend to erroneously favor demagnetization of the vanadium sites. The recently developed SCAN functional stands out as remaining nearly balanced in terms of magnetization across the M1-R transition and correctly predicting the ground state crystal structure. In addition to ranking current density functionals, our reference energies and densities serve as important benchmarks for future functional development. With our reference data, the accuracy of both the energy and the electron density can be monitored simultaneously, which is useful for functional development. So far, this kind of detailed high accuracy reference data for correlated materials has been absent from the literature.

Atomically thin layers of B-N-C-O with tunable composition.

PubMed

Ozturk, Birol; de-Luna-Bugallo, Andres; Panaitescu, Eugen; Chiaramonti, Ann N; Liu, Fangze; Vargas, Anthony; Jiang, Xueping; Kharche, Neerav; Yavuzcetin, Ozgur; Alnaji, Majed; Ford, Matthew J; Lok, Jay; Zhao, Yongyi; King, Nicholas; Dhar, Nibir K; Dubey, Madan; Nayak, Saroj K; Sridhar, Srinivas; Kar, Swastik

2015-07-01

In recent times, atomically thin alloys of boron, nitrogen, and carbon have generated significant excitement as a composition-tunable two-dimensional (2D) material that demonstrates rich physics as well as application potentials. The possibility of tunably incorporating oxygen, a group VI element, into the honeycomb sp(2)-type 2D-BNC lattice is an intriguing idea from both fundamental and applied perspectives. We present the first report on an atomically thin quaternary alloy of boron, nitrogen, carbon, and oxygen (2D-BNCO). Our experiments suggest, and density functional theory (DFT) calculations corroborate, stable configurations of a honeycomb 2D-BNCO lattice. We observe micrometer-scale 2D-BNCO domains within a graphene-rich 2D-BNC matrix, and are able to control the area coverage and relative composition of these domains by varying the oxygen content in the growth setup. Macroscopic samples comprising 2D-BNCO domains in a graphene-rich 2D-BNC matrix show graphene-like gate-modulated electronic transport with mobility exceeding 500 cm(2) V(-1) s(-1), and Arrhenius-like activated temperature dependence. Spin-polarized DFT calculations for nanoscale 2D-BNCO patches predict magnetic ground states originating from the B atoms closest to the O atoms and sizable (0.6 eV < E g < 0.8 eV) band gaps in their density of states. These results suggest that 2D-BNCO with novel electronic and magnetic properties have great potential for nanoelectronics and spintronic applications in an atomically thin platform.

Measurement Sensitivity Improvement of All-Optical Atomic Spin Magnetometer by Suppressing Noises

PubMed Central

Chen, Xiyuan; Zhang, Hong; Zou, Sheng

2016-01-01

Quantum manipulation technology and photoelectric detection technology have jointly facilitated the rapid development of ultra-sensitive atomic spin magnetometers. To improve the output signal and sensitivity of the spin-exchange-relaxation-free (SERF) atomic spin magnetometer, the noises influencing on the output signal and the sensitivity were analyzed, and the corresponding noise suppression methods were presented. The magnetic field noises, including the residual magnetic field noise and the light shift noise, were reduced to approximately zero by employing the magnetic field compensation method and by adjusting the frequency of the pump beam, respectively. With respect to the operation temperature, the simulation results showed that the temperature of the potassium atomic spin magnetometer realizing the spin-exchange relaxation-free regime was 180 °C. Moreover, the fluctuation noises of the frequency and the power were suppressed by using the frequency and the power stable systems. The experimental power stability results showed that the light intensity stability was enhanced 10%. Contrast experiments on the sensitivity were carried out to demonstrate the validity of the suppression methods. Finally, a sensitivity of 13 fT/Hz1/2 was successfully achieved by suppressing noises and optimizing parameters. PMID:27322272

Singular Atom Optics with Spinor BECs

NASA Astrophysics Data System (ADS)

Schultz, Justin T.; Hansen, Azure; Bigelow, Nicholas P.

2015-05-01

We create and study singular spin textures in pseudo-spin-1/2 BECs. A series of two-photon Raman interactions allows us to not only engineer the spinor wavefunction but also perform the equivalent of atomic polarimetry on the BEC. Adapting techniques from optical polarimetry, we can image two-dimensional maps of the atomic Stokes parameters, thereby fully reconstructing the atomic wavefunction. In a spin-1/2 system, we can represent the local spin superposition with ellipses in a Cartesian basis. The patterns that emerge from the major axes of the ellipses provide fingerprints of the singularities that enable us to classify them as lemons, stars, saddles, or spirals similar to classification schemes for singularities in singular optics, condensed matter, and liquid crystals. These techniques may facilitate the study of geometric Gouy phases in matter waves as well as provide an avenue for utilizing topological structures as quantum gates.

Force on an electric/magnetic dipole and classical approach to spin-orbit coupling in hydrogen-like atoms

NASA Astrophysics Data System (ADS)

Kholmetskii, A. L.; Missevitch, O. V.; Yarman, T.

2017-09-01

We carry out the classical analysis of spin-orbit coupling in hydrogen-like atoms, using the modern expressions for the force and energy of an electric/magnetic dipole in an electromagnetic field. We disclose a novel physical meaning of this effect and show that for a laboratory observer the energy of spin-orbit interaction is represented solely by the mechanical energy of the spinning electron (considered as a gyroscope) due to the Thomas precession of its spin. Concurrently we disclose some errors in the old and new publications on this subject.

Coherent all-optical control of ultracold atoms arrays in permanent magnetic traps.

PubMed

Abdelrahman, Ahmed; Mukai, Tetsuya; Häffner, Hartmut; Byrnes, Tim

2014-02-10

We propose a hybrid architecture for quantum information processing based on magnetically trapped ultracold atoms coupled via optical fields. The ultracold atoms, which can be either Bose-Einstein condensates or ensembles, are trapped in permanent magnetic traps and are placed in microcavities, connected by silica based waveguides on an atom chip structure. At each trapping center, the ultracold atoms form spin coherent states, serving as a quantum memory. An all-optical scheme is used to initialize, measure and perform a universal set of quantum gates on the single and two spin-coherent states where entanglement can be generated addressably between spatially separated trapped ultracold atoms. This allows for universal quantum operations on the spin coherent state quantum memories. We give detailed derivations of the composite cavity system mediated by a silica waveguide as well as the control scheme. Estimates for the necessary experimental conditions for a working hybrid device are given.

Some Fundamental Issues in Ground-State Density Functional Theory: A Guide for the Perplexed.

PubMed

Perdew, John P; Ruzsinszky, Adrienn; Constantin, Lucian A; Sun, Jianwei; Csonka, Gábor I

2009-04-14

Some fundamental issues in ground-state density functional theory are discussed without equations: (1) The standard Hohenberg-Kohn and Kohn-Sham theorems were proven for a Hamiltonian that is not quite exact for real atoms, molecules, and solids. (2) The density functional for the exchange-correlation energy, which must be approximated, arises from the tendency of electrons to avoid one another as they move through the electron density. (3) In the absence of a magnetic field, either spin densities or total electron density can be used, although the former choice is better for approximations. (4) "Spin contamination" of the determinant of Kohn-Sham orbitals for an open-shell system is not wrong but right. (5) Only to the extent that symmetries of the interacting wave function are reflected in the spin densities should those symmetries be respected by the Kohn-Sham noninteracting or determinantal wave function. Functionals below the highest level of approximations should however sometimes break even those symmetries, for good physical reasons. (6) Simple and commonly used semilocal (lower-level) approximations for the exchange-correlation energy as a functional of the density can be accurate for closed systems near equilibrium and yet fail for open systems of fluctuating electron number. (7) The exact Kohn-Sham noninteracting state need not be a single determinant, but common approximations can fail when it is not. (8) Over an open system of fluctuating electron number, connected to another such system by stretched bonds, semilocal approximations make the exchange-correlation energy and hole-density sum rule too negative. (9) The gap in the exact Kohn-Sham band structure of a crystal underestimates the real fundamental gap but may approximate the first exciton energy in the large-gap limit. (10) Density functional theory is not really a mean-field theory, although it looks like one. The exact functional includes strong correlation, and semilocal approximations often overestimate the strength of static correlation through their semilocal exchange contributions. (11) Only under rare conditions can excited states arise directly from a ground-state theory.

STM studies of an atomic-scale gate electrode formed by a single charged vacancy in GaAs

NASA Astrophysics Data System (ADS)

Lee, Donghun; Daughton, David; Gupta, Jay

2009-03-01

Electric-field control of spin-spin interactions at the atomic level is desirable for the realization of spintronics and spin-based quantum computation. Here we demonstrate the realization of an atomic-scale gate electrode formed by a single charged vacancy on the GaAs(110) surface[1]. We can position these vacancies with atomic precision using the tip of a home-built, low temperature STM. Tunneling spectroscopy of single Mn acceptors is used to quantify the electrostatic field as a function of distance from the vacancy. Single Mn acceptors are formed by substituting Mn adatoms for Ga atoms in the first layer of the p-GaAs(110) surface[2]. Depending on the distance, the in-gap resonance of single Mn acceptors can shift as much as 200meV. Our data indicate that the electrostatic field decays according to a screened Coulomb potential. The charge state of the vacancy can be switched to neutral, as evidenced by the Mn resonance returning to its unperturbed position. Reversible control of the local electric field as well as charged states of defects in semiconductors can open new insights such as realizing an atomic-scale gate control and studying spin-spin interactions in semiconductors. http://www.physics.ohio-state.edu/sim jgupta [1] D. Lee and J.A. Gupta (in preparation) [2] D. Kitchen et al., Nature 442, 436-439 (2006)

Hyperfine coupling constants of the nitrogen and phosphorus atoms: A challenge for exact-exchange density-functional and post-Hartree-Fock methods

NASA Astrophysics Data System (ADS)

Kaupp, Martin; Arbuznikov, Alexei V.; Heßelmann, Andreas; Görling, Andreas

2010-05-01

The isotropic hyperfine coupling constants of the free N(S4) and P(S4) atoms have been evaluated with high-level post-Hartree-Fock and density-functional methods. The phosphorus hyperfine coupling presents a significant challenge to both types of methods. With large basis sets, MP2 and coupled-cluster singles and doubles calculations give much too small values for the phosphorus atom. Triple excitations are needed in coupled-cluster calculations to achieve reasonable agreement with experiment. None of the standard density functionals reproduce even the correct sign of this hyperfine coupling. Similarly, the computed hyperfine couplings depend crucially on the self-consistent treatment in exact-exchange density-functional theory within the optimized effective potential (OEP) method. Well-balanced auxiliary and orbital basis sets are needed for basis-expansion exact-exchange-only OEP approaches to come close to Hartree-Fock or numerical OEP data. Results from the localized Hartree-Fock and Krieger-Li-Iafrate approximations deviate notably from exact OEP data in spite of very similar total energies. Of the functionals tested, only full exact-exchange methods augmented by a correlation functional gave at least the correct sign of the P(S4) hyperfine coupling but with too low absolute values. The subtle interplay between the spin-polarization contributions of the different core shells has been analyzed, and the influence of even very small changes in the exchange-correlation potential could be identified.

Tunable two-dimensional arrays of single Rydberg atoms for realizing quantum Ising models

NASA Astrophysics Data System (ADS)

Labuhn, Henning; Barredo, Daniel; Ravets, Sylvain; de Léséleuc, Sylvain; Macrì, Tommaso; Lahaye, Thierry; Browaeys, Antoine

2016-06-01

Spin models are the prime example of simplified many-body Hamiltonians used to model complex, strongly correlated real-world materials. However, despite the simplified character of such models, their dynamics often cannot be simulated exactly on classical computers when the number of particles exceeds a few tens. For this reason, quantum simulation of spin Hamiltonians using the tools of atomic and molecular physics has become a very active field over the past years, using ultracold atoms or molecules in optical lattices, or trapped ions. All of these approaches have their own strengths and limitations. Here we report an alternative platform for the study of spin systems, using individual atoms trapped in tunable two-dimensional arrays of optical microtraps with arbitrary geometries, where filling fractions range from 60 to 100 per cent. When excited to high-energy Rydberg D states, the atoms undergo strong interactions whose anisotropic character opens the way to simulating exotic matter. We illustrate the versatility of our system by studying the dynamics of a quantum Ising-like spin-1/2 system in a transverse field with up to 30 spins, for a variety of geometries in one and two dimensions, and for a wide range of interaction strengths. For geometries where the anisotropy is expected to have small effects on the dynamics, we find excellent agreement with ab initio simulations of the spin-1/2 system, while for strongly anisotropic situations the multilevel structure of the D states has a measurable influence. Our findings establish arrays of single Rydberg atoms as a versatile platform for the study of quantum magnetism.

Reactions of Azine Anions with Nitrogen and Oxygen Atoms: Implications for Titan's Upper Atmosphere and Interstellar Chemistry.

PubMed

Wang, Zhe-Chen; Cole, Callie A; Demarais, Nicholas J; Snow, Theodore P; Bierbaum, Veronica M

2015-08-26

Azines are important in many extraterrestrial environments, from the atmosphere of Titan to the interstellar medium. They have been implicated as possible carriers of the diffuse interstellar bands in astronomy, indicating their persistence in interstellar space. Most importantly, they constitute the basic building blocks of DNA and RNA, so their chemical reactivity in these environments has significant astrobiological implications. In addition, N and O atoms are widely observed in the ISM and in the ionospheres of planets and moons. However, the chemical reactions of molecular anions with abundant interstellar and atmospheric atomic species are largely unexplored. In this paper, gas-phase reactions of deprotonated anions of benzene, pyridine, pyridazine, pyrimidine, pyrazine, and s-triazine with N and O atoms are studied both experimentally and computationally. In all cases, the major reaction channel is associative electron detachment; these reactions are particularly important since they control the balance between negative ions and free electron densities. The reactions of the azine anions with N atoms exhibit larger rate constants than reactions of corresponding chain anions. The reactions of azine anions with O atoms are even more rapid, with complex product patterns for different reactants. The mechanisms are studied theoretically by employing density functional theory; spin conversion is found to be important in determining some product distributions. The rich gas-phase chemistry observed in this work provides a better understanding of ion-atom reactions and their contributions to ionospheric chemistry as well as the chemical processing that occurs in the boundary layers between diffuse and dense interstellar clouds.

Tunable Spin-orbit Coupling and Quantum Phase Transition in a Trapped Bose-Einstein Condensate

PubMed Central

Zhang, Yongping; Chen, Gang; Zhang, Chuanwei

2013-01-01

Spin-orbit coupling (SOC), the intrinsic interaction between a particle spin and its motion, is responsible for various important phenomena, ranging from atomic fine structure to topological condensed matter physics. The recent experimental breakthrough on the realization of SOC for ultra-cold atoms provides a completely new platform for exploring spin-orbit coupled superfluid physics. However, the SOC strength in the experiment is not tunable. In this report, we propose a scheme for tuning the SOC strength through a fast and coherent modulation of the laser intensities. We show that the many-body interaction between atoms, together with the tunable SOC, can drive a quantum phase transition (QPT) from spin-balanced to spin-polarized ground states in a harmonic trapped Bose-Einstein condensate (BEC), which resembles the long-sought Dicke QPT. We characterize the QPT using the periods of collective oscillations of the BEC, which show pronounced peaks and damping around the quantum critical point. PMID:23727689

Defect-induced magnetism in cobalt-doped ZnO epilayers

NASA Astrophysics Data System (ADS)

Ciatto, G.; Di Trolio, A.; Fonda, E.; Alippi, P.; Polimeni, A.; Capizzi, M.; Varvaro, G.; Bonapasta, A. Amore

2014-02-01

We used a synergic Co-edge X-ray absorption spectroscopy (XAS) and density functional theory calculations approach to perform a study of defects which could account for the room temperature ferromagnetism of ZnCoO, an oxide of great potential interest in semiconductor spintronics. Our results suggest that a key role is played by specific defect complexes in which O vacancies are located close to the Co atoms. Extended defects such as Co clusters have a marginal function, although we observe their formation at the epilayer surface under certain growth conditions. We also show preliminary results of the study of hydrogen-induced defects in ZnCoO epilayers deliberately hydrogen irradiated via a Kaufman source. Hydrogen was in fact predicted to mediate a ferromagnetic spin-spin interaction between neighboring magnetic impurities.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ciatto, G.; Fonda, E.; Trolio, A. Di

We used a synergic Co-edge X-ray absorption spectroscopy (XAS) and density functional theory calculations approach to perform a study of defects which could account for the room temperature ferromagnetism of ZnCoO, an oxide of great potential interest in semiconductor spintronics. Our results suggest that a key role is played by specific defect complexes in which O vacancies are located close to the Co atoms. Extended defects such as Co clusters have a marginal function, although we observe their formation at the epilayer surface under certain growth conditions. We also show preliminary results of the study of hydrogen-induced defects in ZnCoOmore » epilayers deliberately hydrogen irradiated via a Kaufman source. Hydrogen was in fact predicted to mediate a ferromagnetic spin-spin interaction between neighboring magnetic impurities.« less

High-fidelity cluster state generation for ultracold atoms in an optical lattice.

PubMed

Inaba, Kensuke; Tokunaga, Yuuki; Tamaki, Kiyoshi; Igeta, Kazuhiro; Yamashita, Makoto

2014-03-21

We propose a method for generating high-fidelity multipartite spin entanglement of ultracold atoms in an optical lattice in a short operation time with a scalable manner, which is suitable for measurement-based quantum computation. To perform the desired operations based on the perturbative spin-spin interactions, we propose to actively utilize the extra degrees of freedom (DOFs) usually neglected in the perturbative treatment but included in the Hubbard Hamiltonian of atoms, such as, (pseudo-)charge and orbital DOFs. Our method simultaneously achieves high fidelity, short operation time, and scalability by overcoming the following fundamental problem: enhancing the interaction strength for shortening the operation time breaks the perturbative condition of the interaction and inevitably induces unwanted correlations among the spin and extra DOFs.

The Influence of a Presence of a Heavy Atom on (13)C Shielding Constants in Organomercury Compounds and Halogen Derivatives.

PubMed

Wodyński, Artur; Gryff-Keller, Adam; Pecul, Magdalena

2013-04-09

(13)C nuclear magnetic resonance shielding constants have been calculated by means of density functional theory (DFT) for several organomercury compounds and halogen derivatives of aliphatic and aromatic compounds. Relativistic effects have been included through the four-component Dirac-Kohn-Sham (DKS) method, two-component Zeroth Order Regular Approximation (ZORA) DFT, and DFT with scalar effective core potentials (ECPs). The relative shieldings have been analyzed in terms of the position of carbon atoms with respect to the heavy atom and their hybridization. The results have been compared with the experimental values, some newly measured and some found in the literature. The main aim of the calculations has been to evaluate the magnitude of heavy atom effects on the (13)C shielding constants and to check what are the relative contributions of scalar relativistic effects and spin-orbit coupling. Another object has been to compare the DKS and ZORA results and to check how the approximate method of accounting for the heavy-atom-on-light-atom (HALA) relativistic effect by means of scalar effective core potentials on heavy atoms performs in comparison with the more rigorous two- and four-component treatment.

Theory of long-range interactions for Rydberg states attached to hyperfine-split cores

NASA Astrophysics Data System (ADS)

Robicheaux, F.; Booth, D. W.; Saffman, M.

2018-02-01

The theory is developed for one- and two-atom interactions when the atom has a Rydberg electron attached to a hyperfine-split core state. This situation is relevant for some of the rare-earth and alkaline-earth atoms that have been proposed for experiments on Rydberg-Rydberg interactions. For the rare-earth atoms, the core electrons can have a very substantial total angular momentum J and a nonzero nuclear spin I . In the alkaline-earth atoms there is a single (s ) core electron whose spin can couple to a nonzero nuclear spin for odd isotopes. The resulting hyperfine splitting of the core state can lead to substantial mixing between the Rydberg series attached to different thresholds. Compared to the unperturbed Rydberg series of the alkali-metal atoms, the series perturbations and near degeneracies from the different parity states could lead to qualitatively different behavior for single-atom Rydberg properties (polarizability, Zeeman mixing and splitting, etc.) as well as Rydberg-Rydberg interactions (C5 and C6 matrices).

Final Technical Report

DOE Office of Scientific and Technical Information (OSTI.GOV)

Li, Lian

2017-03-08

Our BES supported program integrates molecular beam epitaxy growth with in situ atomic scale imaging using scanning tunneling microscopy/spectroscopy and atomic force microscopy. Aided by density functional theory calculations, we explore enhanced functionalities emerging from the interplay of strain, proximity, and spin-orbit interactions in heterostructures of wide band gap semiconductors, graphene, and Dirac materials, focusing on three thrusts: 1) doping wide bandgap semiconductors and graphene; 2) graphene nanoribbons and graphene-semiconductor heterostructures; and 3) Dirac materials. Our findings and discoveries have led to the publication of one book chapter and twenty-three refereed journal articles, including several in high impact journals suchmore » as Nature Communications, Physical Review Letters, and Nano Letters. Highlights of each thrust are provided in the report.« less

Simulations of defect spin qubits in piezoelectric semiconductors

NASA Astrophysics Data System (ADS)

Seo, Hosung

In recent years, remarkable advances have been reported in the development of defect spin qubits in semiconductors for solid-state quantum information science and quantum metrology. Promising spin qubits include the nitrogen-vacancy center in diamond, dopants in silicon, and the silicon vacancy and divacancy spins in silicon carbide. In this talk, I will highlight some of our recent efforts devoted to defect spin qubits in piezoelectric wide-gap semiconductors for potential applications in mechanical hybrid quantum systems. In particular, I will describe our recent combined theoretical and experimental study on remarkably robust quantum coherence found in the divancancy qubits in silicon carbide. We used a quantum bath model combined with a cluster expansion method to identify the microscopic mechanisms behind the unusually long coherence times of the divacancy spins in SiC. Our study indicates that developing spin qubits in complex crystals with multiple types of atom is a promising route to realize strongly coherent hybrid quantum systems. I will also discuss progress and challenges in computational design of new spin defects for use as qubits in piezoelectric crystals such as AlN and SiC, including a new defect design concept using large metal ion - vacancy complexes. Our first principles calculations include DFT computations using recently developed self-consistent hybrid density functional theory and large-scale many-body GW theory. This work was supported by the National Science Foundation (NSF) through the University of Chicago MRSEC under Award Number DMR-1420709.

Scalable real space pseudopotential density functional codes for materials in the exascale regime

NASA Astrophysics Data System (ADS)

Lena, Charles; Chelikowsky, James; Schofield, Grady; Biller, Ariel; Kronik, Leeor; Saad, Yousef; Deslippe, Jack

Real-space pseudopotential density functional theory has proven to be an efficient method for computing the properties of matter in many different states and geometries, including liquids, wires, slabs, and clusters with and without spin polarization. Fully self-consistent solutions using this approach have been routinely obtained for systems with thousands of atoms. Yet, there are many systems of notable larger sizes where quantum mechanical accuracy is desired, but scalability proves to be a hindrance. Such systems include large biological molecules, complex nanostructures, or mismatched interfaces. We will present an overview of our new massively parallel algorithms, which offer improved scalability in preparation for exascale supercomputing. We will illustrate these algorithms by considering the electronic structure of a Si nanocrystal exceeding 104 atoms. Support provided by the SciDAC program, Department of Energy, Office of Science, Advanced Scientific Computing Research and Basic Energy Sciences. Grant Numbers DE-SC0008877 (Austin) and DE-FG02-12ER4 (Berkeley).

Polarized deuterium internal target at AmPS (NIKHEF)

NASA Astrophysics Data System (ADS)

Ferro-Luzzi, M.; Zhou, Z.-L.; van den Brand, J. F. J.; Bulten, H. J.; Alarcon, R.; van Bakel, N.; Botto, T.; Bouwhuis, M.; van Buuren, L.; Comfort, J.; Doets, M.; Dolfini, S.; Ent, R.; Geurts, D.; Heimberg, P.; Higinbotham, D. W.; de Jager, C. W.; Lang, J.; de Lange, D. J.; Norum, B.; Passchier, I.; Poolman, H. R.; Six, E.; Steijger, J.; Szczerba, D.; Unal, O.; de Vries, H.

1998-01-01

We describe the polarized deuterium target internal to the NIKHEF medium-energy electron storage ring. Tensor polarized deuterium was produced in an atomic beam source and injected into a storage cell target. A Breit-Rabi polarimeter was used to monitor the injected atomic beam intensity and polarization. An electrostatic ion-extraction system and a Wien filter were utilized to measure on-line the atomic fraction of the target gas in the storage cell. This device was supplemented with a tensor polarization analyzer using the neutron anisotropy of the 3H(d,n)α reaction at 60 keV. This method allows determining the density-averaged nuclear polarization of the target gas, independent of spatial and temporal variations. We address issues important for polarized hydrogen/deuterium internal targets, such as the effects of spin-exchange collisions and resonant transitions induced by the RF fields of the charged particle beam.

Developing Density of Laser-Cooled Neutral Atoms and Molecules in a Linear Magnetic Trap

NASA Astrophysics Data System (ADS)

Velasquez, Joe, III; Walstrom, Peter; di Rosa, Michael

2013-05-01

In this poster we show that neutral particle injection and accumulation using laser-induced spin flips may be used to form dense ensembles of ultracold magnetic particles, i.e., laser-cooled paramagnetic atoms and molecules. Particles are injected in a field-seeking state, are switched by optical pumping to a field-repelled state, and are stored in the minimum-B trap. The analogous process in high-energy charged-particle accumulator rings is charge-exchange injection using stripper foils. The trap is a linear array of sextupoles capped by solenoids. Particle-tracking calculations and design of our linear accumulator along with related experiments involving 7Li will be presented. We test these concepts first with atoms in preparation for later work with selected molecules. Finally, we present our preliminary results with CaH, our candidate molecule for laser cooling. This project is funded by the LDRD program of Los Alamos National Laboratory.

Polarized deuterium internal target at AmPS (NIKHEF)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Norum, Blaine; De Jager, Cornelis; Geurts, D.

1997-08-01

We describe the polarized deuterium target internal to the NIKHEF medium-energy electron storage ring. Tensor polarized deuterium was produced in an atomic beam source and injected into a storage cell target. A Breit-Rabi polarimeter was used to monitor the injected atomic beam intensity and polarization. An electrostatic ion-extraction system and a Wien filter were utilized to measure on-line the atomic fraction of the target gas in the storage cell. This device was supplemented with a tensor polarization analyzer using the neutron anisotropy of the 3H(d,n)sigma reaction at 60 keV. This method allows determining the density-averaged nuclear polarization of the targetmore » gas, independent of spatial and temporal variations. We address issues important for polarized hydrogen/deuterium internal targets, such as the effects of spin-exchange collisions and resonant transitions induced by the RF fields of the charged particle beam.« less

Polarized deuterium internal target at AmPS (NIKHEF)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ferro-Luzzi, M.; NIKHEF, P.O. Box 41882, 1009 DB Amsterdam; Zhou, Z.-L.

1998-01-20

We describe the polarized deuterium target internal to the NIKHEF medium-energy electron storage ring. Tensor polarized deuterium was produced in an atomic beam source and injected into a storage cell target. A Breit-Rabi polarimeter was used to monitor the injected atomic beam intensity and polarization. An electrostatic ion-extraction system and a Wien filter were utilized to measure on-line the atomic fraction of the target gas in the storage cell. This device was supplemented with a tensor polarization analyzer using the neutron anisotropy of the {sup 3}H(d,n){alpha} reaction at 60 keV. This method allows determining the density-averaged nuclear polarization of themore » target gas, independent of spatial and temporal variations. We address issues important for polarized hydrogen/deuterium internal targets, such as the effects of spin-exchange collisions and resonant transitions induced by the RF fields of the charged particle beam.« less

Enhanced cooperativity for quantum-nondemolition-measurement–induced spin squeezing of atoms coupled to a nanophotonic waveguide

DOE Office of Scientific and Technical Information (OSTI.GOV)

Qi, Xiaodong; Jau, Yuan-Yu; Deutsch, Ivan H.

We study the enhancement of cooperativity in the atom-light interface near a nanophotonic waveguide for application to QND measurement of atomic spins. Here the cooperativity per atom is determined by the ratio between the measurement strength and the decoherence rate. Counterintuitively, we find that by placing the atoms at an azimuthal position where the guided probe mode has the lowest intensity, we increase the cooperativity. This arises because the QND measurement strength depends on the interference between the probe and scattered light guided into an orthogonal polarization mode, while the decoherence rate depends on the local intensity of the probe.more » Thus, by proper choice of geometry, the ratio of good to bad scattering can be strongly enhanced for highly anisotropic modes. We apply this to study spin squeezing resulting from QND measurement of spin projection noise via the Faraday effect in two nanophotonic geometries, a cylindrical nano fiber and a square waveguide. We nd, with about 2500 atoms using realistic experimental parameters, ~ 6:3 dB and ~ 13 dB of squeezing can be achieved on the nano fiber and square waveguide, respectively.« less

Enhanced cooperativity for quantum-nondemolition-measurement–induced spin squeezing of atoms coupled to a nanophotonic waveguide

DOE PAGES

Qi, Xiaodong; Jau, Yuan-Yu; Deutsch, Ivan H.

2018-03-16

We study the enhancement of cooperativity in the atom-light interface near a nanophotonic waveguide for application to QND measurement of atomic spins. Here the cooperativity per atom is determined by the ratio between the measurement strength and the decoherence rate. Counterintuitively, we find that by placing the atoms at an azimuthal position where the guided probe mode has the lowest intensity, we increase the cooperativity. This arises because the QND measurement strength depends on the interference between the probe and scattered light guided into an orthogonal polarization mode, while the decoherence rate depends on the local intensity of the probe.more » Thus, by proper choice of geometry, the ratio of good to bad scattering can be strongly enhanced for highly anisotropic modes. We apply this to study spin squeezing resulting from QND measurement of spin projection noise via the Faraday effect in two nanophotonic geometries, a cylindrical nano fiber and a square waveguide. We nd, with about 2500 atoms using realistic experimental parameters, ~ 6:3 dB and ~ 13 dB of squeezing can be achieved on the nano fiber and square waveguide, respectively.« less

Enhanced cooperativity for quantum-nondemolition-measurement-induced spin squeezing of atoms coupled to a nanophotonic waveguide

NASA Astrophysics Data System (ADS)

Qi, Xiaodong; Jau, Yuan-Yu; Deutsch, Ivan H.

2018-03-01

We study the enhancement of cooperativity in the atom-light interface near a nanophotonic waveguide for application to quantum nondemolition (QND) measurement of atomic spins. Here the cooperativity per atom is determined by the ratio between the measurement strength and the decoherence rate. Counterintuitively, we find that by placing the atoms at an azimuthal position where the guided probe mode has the lowest intensity, we increase the cooperativity. This arises because the QND measurement strength depends on the interference between the probe and scattered light guided into an orthogonal polarization mode, while the decoherence rate depends on the local intensity of the probe. Thus, by proper choice of geometry, the ratio of good-to-bad scattering can be strongly enhanced for highly anisotropic modes. We apply this to study spin squeezing resulting from QND measurement of spin projection noise via the Faraday effect in two nanophotonic geometries, a cylindrical nanofiber and a square waveguide. We find that, with about 2500 atoms and using realistic experimental parameters, ˜6.3 and ˜13 dB of squeezing can be achieved on the nanofiber and square waveguide, respectively.

Spin-orbit coupling in ultracold Fermi gases of 173Yb atoms

NASA Astrophysics Data System (ADS)

Song, Bo; He, Chengdong; Hajiyev, Elnur; Ren, Zejian; Seo, Bojeong; Cai, Geyue; Amanov, Dovran; Zhang, Shanchao; Jo, Gyu-Boong

2017-04-01

Synthetic spin-orbit coupling (SOC) in cold atoms opens an intriguing new way to probe nontrivial topological orders beyond natural conditions. Here, we report the realization of the SOC physics both in a bulk system and in an optical lattice. First, we demonstrate two hallmarks induced from SOC in a bulk system, spin dephasing in the Rabi oscillation and asymmetric atomic distribution in the momentum space respectively. Then we describe the observation of non-trivial spin textures and the determination of the topological phase transition in a spin-dependent optical lattice dressed by the periodic Raman field. Furthermore, we discuss the quench dynamics between topological and trivial states by suddenly changing the band topology. Our work paves a new way to study non-equilibrium topological states in a controlled manner. Funded by Croucher Foundation and Research Grants Council (RGC) of Hong Kong (Project ECS26300014, GRF16300215, GRF16311516, and Croucher Innovation Grants).

Abrupt spin transition with thermal hysteresis of iron(III) complex [Fe(III)(Him)2(hapen)]AsF6 (Him = imidazole, H2hapen = N,N'-bis(2-hydroxyacetophenylidene)ethylenediamine).

PubMed

Fujinami, Takeshi; Koike, Masataka; Matsumoto, Naohide; Sunatsuki, Yukinari; Okazawa, Atsushi; Kojima, Norimichi

2014-02-17

The solvent-free spin crossover iron(III) complex [Fe(III)(Him)2(hapen)]AsF6 (Him = imidazole, H2hapen = N,N'-bis(2-hydroxyacetophenylidene)ethylenediamine), exhibiting thermal hysteresis, was synthesized and characterized. The Fe(III) ion has an octahedral coordination geometry, with N2O2 donor atoms of the planar tetradentate ligand (hapen) and two nitrogen atoms of two imidazoles at the axial positions. One of two imidazoles is hydrogen-bonded to the phenoxo oxygen atom of hapen of the adjacent unit to give a hydrogen-bonded one-dimensional chain, while the other imidazole group is free from hydrogen bonding. The temperature dependencies of the magnetic susceptibilities and Mössbauer spectra revealed an abrupt spin transition between the high-spin (S = 5/2) and low-spin (S = 1/2) states, with thermal hysteresis.

DFT studies of the effectiveness of p-substituted diphenyl amine antioxidants in styrene-butadiene rubber through their Cu(II) coordination ability

NASA Astrophysics Data System (ADS)

Puškárová, Ingrid; Breza, Martin

2017-07-01

Structures of a series of diphenyl amine (DPA) antioxidants and of their complexes with Cu2+ were optimized at B3LYP level of theory. DPAs may be divided into two groups according to their molar antioxidant effectiveness (AEM). The effectiveness of high-AEM DPA antioxidants at 130 °C rises with decreasing spin densities at Cu atoms and with the increasing electron density Laplacian at Cu-N bond critical points in the 2[DPA…Cu]2+ complexes similarly as in the case of p-phenylene diamine antioxidants. No such trends are observed at 25 °C and for low- AEM DPA antioxidants.

Spin-polarized two-dimensional electron gas at GdTi O3/SrTi O3 interfaces: Insight from first-principles calculations

NASA Astrophysics Data System (ADS)

Betancourt, J.; Paudel, T. R.; Tsymbal, E. Y.; Velev, J. P.

2017-07-01

Two-dimensional electron gases (2DEGs) at oxide interfaces have been a topic of intensive research due to their high carrier mobility and strong confinement. Additionally, strong correlations in the oxide materials can give rise to new and interesting physics, such as magnetism and metal-insulator transitions at the interface. Using first-principles calculations based on density functional theory, we demonstrate the presence of a highly spin-polarized 2DEG at the interface between the Mott insulator GdTi O3 and a band insulator SrTi O3 . The strong correlations in the dopant cause ferromagnetic alignment of the interface Ti atoms and result in a fully spin-polarized 2DEG. The 2DEG consists of two types of carriers distinguished by their orbital character. The majority of the interface charge is strongly localized on the Ti dx y orbitals at the interface and a smaller fraction resides on the delocalized Ti dx z ,y z states.

Dual descriptors within the framework of spin-polarized density functional theory.

PubMed

Chamorro, E; Pérez, P; Duque, M; De Proft, F; Geerlings, P

2008-08-14

Spin-polarized density functional theory (SP-DFT) allows both the analysis of charge-transfer (e.g., electrophilic and nucleophilic reactivity) and of spin-polarization processes (e.g., photophysical changes arising from electron transitions). In analogy with the dual descriptor introduced by Morell et al. [J. Phys. Chem. A 109, 205 (2005)], we introduce new dual descriptors intended to simultaneously give information of the molecular regions where the spin-polarization process linking states of different multiplicity will drive electron density and spin density changes. The electronic charge and spin rearrangement in the spin forbidden radiative transitions S(0)-->T(n,pi(*)) and S(0)-->T(pi,pi(*)) in formaldehyde and ethylene, respectively, have been used as benchmark examples illustrating the usefulness of the new spin-polarization dual descriptors. These quantities indicate those regions where spin-orbit coupling effects are at work in such processes. Additionally, the qualitative relationship between the topology of the spin-polarization dual descriptors and the vertical singlet triplet energy gap in simple substituted carbene series has been also discussed. It is shown that the electron density and spin density rearrangements arise in agreement with spectroscopic experimental evidence and other theoretical results on the selected target systems.

Entangling two transportable neutral atoms via local spin exchange.

PubMed

Kaufman, A M; Lester, B J; Foss-Feig, M; Wall, M L; Rey, A M; Regal, C A

2015-11-12

To advance quantum information science, physical systems are sought that meet the stringent requirements for creating and preserving quantum entanglement. In atomic physics, robust two-qubit entanglement is typically achieved by strong, long-range interactions in the form of either Coulomb interactions between ions or dipolar interactions between Rydberg atoms. Although such interactions allow fast quantum gates, the interacting atoms must overcome the associated coupling to the environment and cross-talk among qubits. Local interactions, such as those requiring substantial wavefunction overlap, can alleviate these detrimental effects; however, such interactions present a new challenge: to distribute entanglement, qubits must be transported, merged for interaction, and then isolated for storage and subsequent operations. Here we show how, using a mobile optical tweezer, it is possible to prepare and locally entangle two ultracold neutral atoms, and then separate them while preserving their entanglement. Ground-state neutral atom experiments have measured dynamics consistent with spin entanglement, and have detected entanglement with macroscopic observables; we are now able to demonstrate position-resolved two-particle coherence via application of a local gradient and parity measurements. This new entanglement-verification protocol could be applied to arbitrary spin-entangled states of spatially separated atoms. The local entangling operation is achieved via spin-exchange interactions, and quantum tunnelling is used to combine and separate atoms. These techniques provide a framework for dynamically entangling remote qubits via local operations within a large-scale quantum register.

Spin-orbit coupling manipulating composite topological spin textures in atomic-molecular Bose-Einstein condensates

NASA Astrophysics Data System (ADS)

Liu, Chao-Fei; Juzeliūnas, Gediminas; Liu, W. M.

2017-02-01

Atomic-molecular Bose-Einstein condensates (BECs) offer brand new opportunities to revolutionize quantum gases and probe the variation of fundamental constants with unprecedented sensitivity. The recent realization of spin-orbit coupling (SOC) in BECs provides a new platform for exploring completely new phenomena unrealizable elsewhere. In this study, we find a way of creating a Rashba-Dresselhaus SOC in atomic-molecular BECs by combining the spin-dependent photoassociation and Raman coupling, which can control the formation and distribution of a different type of topological excitation—carbon-dioxide-like skyrmion. This skyrmion is formed by two half-skyrmions of molecular BECs coupling with one skyrmion of atomic BECs, where the two half-skyrmions locate at both sides of one skyrmion. Carbon-dioxide-like skyrmion can be detected by measuring the vortices structures using the time-of-flight absorption imaging technique in real experiments. Furthermore, we find that SOC can effectively change the occurrence of the Chern number in k space, which causes the creation of topological spin textures from some separated carbon-dioxide-like monomers each with topological charge -2 to a polymer chain of the skyrmions. This work helps in creating dual SOC atomic-molecular BECs and opens avenues to manipulate topological excitations.

Quantum control and measurement of atomic spins in polarization spectroscopy

NASA Astrophysics Data System (ADS)

Deutsch, Ivan H.; Jessen, Poul S.

2010-03-01

Quantum control and measurement are two sides of the same coin. To affect a dynamical map, well-designed time-dependent control fields must be applied to the system of interest. To read out the quantum state, information about the system must be transferred to a probe field. We study a particular example of this dual action in the context of quantum control and measurement of atomic spins through the light-shift interaction with an off-resonant optical probe. By introducing an irreducible tensor decomposition, we identify the coupling of the Stokes vector of the light field with moments of the atomic spin state. This shows how polarization spectroscopy can be used for continuous weak measurement of atomic observables that evolve as a function of time. Simultaneously, the state-dependent light shift induced by the probe field can drive nonlinear dynamics of the spin, and can be used to generate arbitrary unitary transformations on the atoms. We revisit the derivation of the master equation in order to give a unified description of spin dynamics in the presence of both nonlinear dynamics and photon scattering. Based on this formalism, we review applications to quantum control, including the design of state-to-state mappings, and quantum-state reconstruction via continuous weak measurement on a dynamically controlled ensemble.

Electron-spin-resonance studies of 12CH3F + , 13CH3F + , and 12CH2DF + in neon matrices at 4 K: Comparison with theoretical calculations

NASA Astrophysics Data System (ADS)

Knight, Lon B., Jr.; Gregory, Brian W.; Hill, Devon W.; Arrington, C. A.; Momose, Takamasa; Shida, Tadamasa

1991-01-01

Various isotopic forms of the methyl fluoride cation 12CH3F+, 13CH3F+, and 12CH2DF+ have been generated by photoionization at 16.8 eV and separately by electron bombardment at 50 eV. The first electron-spin-resonance (ESR) results are reported for this radical cation which was isolated in neon matrices at 4 K. The measured A tensors or nuclear hyperfine parameters were compared with the results obtained from various computational approaches. Surprising observations were the large amounts of spin density on the methyl group, especially the hydrogen atoms, and the extreme differences in the deuterated spectra compared to the nondeuterated case. The presence of a single D atom apparently acts to prevent dynamic Jahn-Teller averaging which makes the methyl hydrogens equivalent on the ESR time scale. Such a dramatic Jahn-Teller effect has been previously observed for the similar methane cations CH+4 and CH2D+2. The magnetic parameters for CH2DF+ in neon at 4 K are gX=2.0032(5), gY=2.0106(8), and gZ=2.0120(5); for H: AX = 483(1), AY=476(1), and AZ=483(1) MHz; for D: ‖AX‖=5.0(3), ‖AY‖<3, and ‖AZ‖=7.1(3) MHz; for 19F : AX=965(1), AY=-130(2), and AZ=-166(1) MHz. For CH3F+, the g tensor and 19F A tensor were similar to those above but the H atoms were equivalent with values of AX=317(1), AY=323(2), and AZ=312 MHz.

Thermodynamic properties of Fermi gases in states with defined many-body spins

NASA Astrophysics Data System (ADS)

Yurovsky, Vladimir

2016-05-01

Zero-range interactions in cold spin- 1 / 2 Fermi gases can be described by single interaction strength, since collisions of atoms in the same spin state are forbidden by the Pauli principle. In a spin-independent trap potential (even in the presence of a homogeneous spin-dependent external field), the gas can persist in a state with the given many-body spin, since the spin operator commutes with the Hamiltonian. Spin and spatial degrees of freedom in such systems are separated, and the spin and spatial wavefunctions form non-Abelian irreducible representations of the symmetric group, unless the total spin is S = N / 2 for N atoms (see). Although the total wavefunction, being a linear combination of products of the spin and spatial functions, is permutation-antisymmetric, the non-Abelian permutation symmetry is disclosed in the matrix elements and, as demonstrated here, in thermodynamic properties. The effects include modification of the specific heat and compressibility of the gas.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lafuente-Sampietro, A.; CNRS, Institut Néel, F-38000 Grenoble; Institute of Materials Science, University of Tsukuba, 305-8573 Tsukuba

We studied the spin dynamics of a Cr atom incorporated in a II-VI semiconductor quantum dot using photon correlation techniques. We used recently developed singly Cr-doped CdTe/ZnTe quantum dots to access the spin of an individual magnetic atom. Auto-correlation of the photons emitted by the quantum dot under continuous wave optical excitation reveals fluctuations of the localized spin with a timescale in the 10 ns range. Cross-correlation gives quantitative transfer time between Cr spin states. A calculation of the time dependence of the spin levels population in Cr-doped quantum dots shows that the observed spin dynamics is dominated by the exciton-Crmore » interaction. These measurements also provide a lower bound in the 20 ns range for the intrinsic Cr spin relaxation time.« less

First-principle study of structural, electronic and magnetic properties of (FeC)n (n = 1-8) and (FeC)8TM (TM = V, Cr, Mn and Co) clusters.

PubMed

Li, Cheng-Gang; Zhang, Jie; Zhang, Wu-Qin; Tang, Ya-Nan; Ren, Bao-Zeng; Hu, Yan-Fei

2017-12-13

The structural, electronic and magnetic properties of the (FeC) n (n = 1-8) clusters are studied using the unbiased CALYPSO structure search method and density functional theory. A combination of the PBE functional and 6-311 + G* basis set is used for determining global minima on potential energy surfaces of (FeC) n clusters. Relatively stabilities are analyzed via computing their binding energies, second order difference and HOMO-LUMO gaps. In addition, the origin of magnetic properties, spin density and density of states are discussed in detail, respectively. At last, based on the same computational method, the structures, magnetic properties and density of states are systemically investigated for the 3d (V, Cr, Mn and Co) atom doped (FeC) 8 cluster.

Calculation of nuclear spin-spin coupling constants using frozen density embedding

DOE Office of Scientific and Technical Information (OSTI.GOV)

Götz, Andreas W., E-mail: agoetz@sdsc.edu; Autschbach, Jochen; Visscher, Lucas, E-mail: visscher@chem.vu.nl

2014-03-14

We present a method for a subsystem-based calculation of indirect nuclear spin-spin coupling tensors within the framework of current-spin-density-functional theory. Our approach is based on the frozen-density embedding scheme within density-functional theory and extends a previously reported subsystem-based approach for the calculation of nuclear magnetic resonance shielding tensors to magnetic fields which couple not only to orbital but also spin degrees of freedom. This leads to a formulation in which the electron density, the induced paramagnetic current, and the induced spin-magnetization density are calculated separately for the individual subsystems. This is particularly useful for the inclusion of environmental effects inmore » the calculation of nuclear spin-spin coupling constants. Neglecting the induced paramagnetic current and spin-magnetization density in the environment due to the magnetic moments of the coupled nuclei leads to a very efficient method in which the computationally expensive response calculation has to be performed only for the subsystem of interest. We show that this approach leads to very good results for the calculation of solvent-induced shifts of nuclear spin-spin coupling constants in hydrogen-bonded systems. Also for systems with stronger interactions, frozen-density embedding performs remarkably well, given the approximate nature of currently available functionals for the non-additive kinetic energy. As an example we show results for methylmercury halides which exhibit an exceptionally large shift of the one-bond coupling constants between {sup 199}Hg and {sup 13}C upon coordination of dimethylsulfoxide solvent molecules.« less

Beyond triplet: Unconventional superconductivity in a spin-3/2 topological semimetal

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kim, Hyunsoo; Wang, Kefeng; Nakajima, Yasuyuki

In all known fermionic super fluids, Cooper pairs are composed of spin-1/2 quasi-particles that pair to form either spin-singlet or spin-triplet bound states. The "spin" of a Bloch electron, however, is xed by the symmetries of the crystal and the atomic orbitals from which it is derived, and in some cases can behave as if it were a spin-3/2 particle. The superconducting state of such a system allows pairing beyond spin-triplet, with higher spin quasi-particles combining to form quintet or even septet pairs. Here, we report evidence of unconventional superconductivity emerging from a spin-3/2 quasiparticle electronic structure in the half-Heuslermore » semimetal YPtBi, a low-carrier density noncentrosymmetric cubic material with a high symmetry that preserves the p-like j = 3/2 manifold in the Bi-based Γ 8 band in the presence of strong spin-orbit coupling. With a striking linear temperature dependence of the London penetration depth, the existence of line nodes in the superconducting order parameter Δ is directly explained by a mixed-parity Cooper pairing model with high total angular momentum, consistent with a high-spin fermionic super fluid state. We propose a k ∙ p model of the j = 3/2 fermions to explain how a dominant J=3 septet pairing state is the simplest solution that naturally produces nodes in the mixed even-odd parity gap. Together with the underlying topologically non-trivial band structure, the unconventional pairing in this system represents a truly novel form of super fluidity that has strong potential for leading the development of a new generation of topological superconductors.« less

Beyond triplet: Unconventional superconductivity in a spin-3/2 topological semimetal

DOE PAGES

Kim, Hyunsoo; Wang, Kefeng; Nakajima, Yasuyuki; ...

2018-04-06

In all known fermionic super fluids, Cooper pairs are composed of spin-1/2 quasi-particles that pair to form either spin-singlet or spin-triplet bound states. The "spin" of a Bloch electron, however, is xed by the symmetries of the crystal and the atomic orbitals from which it is derived, and in some cases can behave as if it were a spin-3/2 particle. The superconducting state of such a system allows pairing beyond spin-triplet, with higher spin quasi-particles combining to form quintet or even septet pairs. Here, we report evidence of unconventional superconductivity emerging from a spin-3/2 quasiparticle electronic structure in the half-Heuslermore » semimetal YPtBi, a low-carrier density noncentrosymmetric cubic material with a high symmetry that preserves the p-like j = 3/2 manifold in the Bi-based Γ 8 band in the presence of strong spin-orbit coupling. With a striking linear temperature dependence of the London penetration depth, the existence of line nodes in the superconducting order parameter Δ is directly explained by a mixed-parity Cooper pairing model with high total angular momentum, consistent with a high-spin fermionic super fluid state. We propose a k ∙ p model of the j = 3/2 fermions to explain how a dominant J=3 septet pairing state is the simplest solution that naturally produces nodes in the mixed even-odd parity gap. Together with the underlying topologically non-trivial band structure, the unconventional pairing in this system represents a truly novel form of super fluidity that has strong potential for leading the development of a new generation of topological superconductors.« less

Spin relaxation in ultracold collisions of molecular radicals with alkali-metal atoms

NASA Astrophysics Data System (ADS)

Tscherbul, Timur; Klos, Jacek; Zukowski, Piotr

2016-05-01

We present accurate quantum scattering calculations of spin relaxation in ultracold collisions of alkali-metal atoms and polar 2 Σ molecules CaH, SrF, and SrOH. The calculations employ state-of-the-art ab initio interaction potentials and a rigorous quantum theory of atom-molecule collisions in a magnetic field based on the total angular momentum representation. We will further discuss the relevance of the results to atom-molecule sympathetic cooling experiments in a magnetic trap.

Magnetic interactions in equi-atomic rare-earth intermetallic alloys RScGe (R = Ce, Pr, Nd and Gd) studied by time differential perturbed angular correlation spectroscopy and ab initio calculations.

PubMed

Mishra, S N

2009-03-18

Applying the time differential perturbed angular correlation (TDPAC) technique we have measured electric and magnetic hyperfine fields of the (111)Cd impurity in equi-atomic rare-earth intermetallic alloys RScGe (R = Ce, Pr and Gd) showing antiferro- and ferromagnetism with unusually high ordering temperatures. The Cd nuclei occupying the Sc site show high magnetic hyperfine fields with saturation values B(hf)(0) = 21 kG, 45 kG and 189 kG in CeScGe, PrScGe and GdScGe, respectively. By comparing the results with the hyperfine field data of Cd in rare-earth metals and estimations from the RKKY model, we find evidence for the presence of additional spin density at the probe nucleus, possibly due to spin polarization of Sc d band electrons. The principal electric field gradient component V(zz) in CeScGe, PrScGe and GdScGe has been determined to be 5.3 × 10(21) V m(-2), 5.5 × 10(21) V m(-2) and 5.6 × 10(21) V m(-2), respectively. Supplementing the experimental measurements, we have carried out ab initio calculations for pure and Cd-doped RScGe compounds with R = Ce, Pr, Nd and Gd using the full potential linearized augmented plane wave (FLAPW) method based on density functional theory (DFT). From the total energies calculated with and without spin polarization we find ferrimagnetic ground states for CeScGe and PrScGe while NdScGe and GdScGe are ferromagnetic. In addition, we find a sizable magnetic moment at the Sc site, increasing from ≈0.10 μ(B) in CeScGe to ≈0.3 μ(B) in GdScGe, confirming the spin polarization of Sc d band electrons. The calculated electric field gradient and magnetic hyperfine fields of the Cd impurity closely agree with the experimental values. We believe spin polarization of Sc 3d band electrons, strongly hybridized with spin polarized 5d band electrons of the rare-earth, enables a long range Ruderman-Kittel-Kasuya-Yosida (RKKY) interaction between RE 4f moments which in turn leads to high magnetic ordering temperatures in RScGe compounds.

Mobile bound states of Rydberg excitations in a lattice

NASA Astrophysics Data System (ADS)

Letscher, Fabian; Petrosyan, David

2018-04-01

Spin-lattice models play a central role in the studies of quantum magnetism and nonequilibrium dynamics of spin excitations—-magnons. We show that a spin lattice with strong nearest-neighbor interactions and tunable long-range hopping of excitations can be realized by a regular array of laser-driven atoms, with an excited Rydberg state representing the spin-up state and a Rydberg-dressed ground state corresponding to the spin-down state. We find exotic interaction-bound states of magnons that propagate in the lattice via the combination of resonant two-site hopping and nonresonant second-order hopping processes. Arrays of trapped Rydberg-dressed atoms can thus serve as a flexible platform to simulate and study fundamental few-body dynamics in spin lattices.

Muonium as a model for interstitial hydrogen in the semiconducting and semimetallic elements

NASA Astrophysics Data System (ADS)

Cox, S. F. J.

2009-11-01

Although the interstitial hydrogen atom would seem to be one of the simplest defect centres in any lattice, its solid state chemistry is in fact unknown in many materials, not least amongst the elements. In semiconductors, the realization that hydrogen can profoundly influence electronic properties even as a trace impurity has prompted its study by all available means—but still only in the functionally important or potentially important materials—for the elements, Si, Ge and diamond. Even here, it was not studies of hydrogen itself but of its pseudo-isotope, muonium, that first provided the much needed microscopic pictures of crystallographic site and local electronic structure—now comprehensively confirmed by ab initio computation and such data as exists for monatomic, interstitial hydrogen centres in Si. Muonium can be formed in a variety of neutral paramagnetic states when positive muons are implanted into non-metals. The simple trapped atom is commonly only metastable. It coexists with or reacts to give defect centres with the unpaired electron in somewhat more extended orbitals. Indications of complete delocalization into effective mass states are discussed for B, α-Sn, Bi and even Ge, but otherwise all the muonium centres seen in the elemental semiconductors are deep and relatively compact. These are revealed, distinguished and characterized by μSR spectroscopy—muon spin rotation and resonance informing on sites and spin-density distributions, muon spin relaxation on motional dynamics and charge-state transitions. This Report documents the progress of μSR studies for all the semiconductors and semimetals of the p-block elements, Groups III-VI of the Periodic Table. The striking spectra and originally unanticipated results for Group IV are for the most part well known but deserve summarizing and updating; the sheer diversity of muonium states found is still remarkable, especially in carbon allotropes. The interplay of crystallographic site and charge state in Si and Ge at high temperatures, or under illumination, reflects the capture and loss of charge carriers that should model the electrical activity of monatomic hydrogen but still challenges theoretical descriptions. Spin-flip scattering of conduction electrons by the paramagnetic centres is revealed in heavily doped n-type material, as well as some modification of the local electronic structures. The corresponding spectroscopy for the solid elements of Groups III, V and VI is rather less well known and is reviewed here for the first time; a good deal of previously unpublished data is also included. Theoretical expectations and computational modelling are sparse, here. Recent results for B suggest a relatively shallow centre with molecular character; P and As show deeper quasi-atomic states, but still with substantial overlap of spin density onto surrounding host atoms. Particular attention is paid to the chalcogens. Muonium centres in Te show charge-state transitions already around room temperature; the identification of those in S and Se has been complicated by unusual spin dynamics of a different character, here attributed to spin-orbit coupling and interstitial reorientation. In the metals and semimetals, muonium is not formed as a paramagnetic centre. Here the implanted muons mimic interstital protons and interest shifts to a variety of other topics, including aspects of charge screening (α-Sn, Sb, Bi), site preference and quantum mobility (Al, β-Sn, Pb). The post-transition metals receive only a brief mention, by way of contrast with the nonmetals. Systematic studies of local susceptibility via measurements of muon Knight shifts extends in favourable cases to revealing the elusive high-field Condon domains (Al, Sn, Pb, Bi). Some new information is available on the superconducting phases. Appendices include a derivation of the spin Hamiltonian for paramagnetic muonium centres or molecular radicals having varying admixtures of orbital angular momentum, including the extreme case of orbital degeneracy, and examine the consequences of significant spin-orbit coupling for μSR spectroscopy and muon spin relaxation. This is the framework for the tentative assignments made here for the muonium defect centres formed in sulphur and selenium, namely diatomic species resembling the chalcogen monohydrides. Equally, it provides guidelines for eventual solid-state detection of OMu—the elusive muoniated hydroxyl radical.

Density matrix renormalization group study of Y-junction spin systems

NASA Astrophysics Data System (ADS)

Guo, Haihui

Junction systems are important to understand both from the fundamental and the practical point of view, as they are essential components in existing and future electronic and spintronic devices. With the continuous advance of technology, device size will eventual reach the atomic scale. Some of the most interesting and useful junction systems will be strongly correlated. We chose the Density Matrix Renormalization Group method to study two types of Y-junction systems, the Y and YDelta junctions, on strongly correlated spin chains. With new ideas coming from the quantum information field, we have made a very efficient. Y-junction DMRG algorithm, which improves the overall CUB cost from O(m6) to O(m4), where m is the number of states kept per block. We studied the ground state properties, the correlation length, and investigated the degeneracy problem on the Y and YDelta junctions. For the excited states, we researched the existence of magnon bound states for various conditions, and have shown that the bound state exists when the central coupling constant is small.

Verification of Anderson Superexchange in MnO via Magnetic Pair Distribution Function Analysis and ab initio Theory.

PubMed

Frandsen, Benjamin A; Brunelli, Michela; Page, Katharine; Uemura, Yasutomo J; Staunton, Julie B; Billinge, Simon J L

2016-05-13

We present a temperature-dependent atomic and magnetic pair distribution function (PDF) analysis of neutron total scattering measurements of antiferromagnetic MnO, an archetypal strongly correlated transition-metal oxide. The known antiferromagnetic ground-state structure fits the low-temperature data closely with refined parameters that agree with conventional techniques, confirming the reliability of the newly developed magnetic PDF method. The measurements performed in the paramagnetic phase reveal significant short-range magnetic correlations on a ∼1  nm length scale that differ substantially from the low-temperature long-range spin arrangement. Ab initio calculations using a self-interaction-corrected local spin density approximation of density functional theory predict magnetic interactions dominated by Anderson superexchange and reproduce the measured short-range magnetic correlations to a high degree of accuracy. Further calculations simulating an additional contribution from a direct exchange interaction show much worse agreement with the data. The Anderson superexchange model for MnO is thus verified by experimentation and confirmed by ab initio theory.

Prediction of Iron K-Edge Absorption Spectra Using Time-Dependent Density Functional Theory

DOE Office of Scientific and Technical Information (OSTI.GOV)

George, S.DeBeer; Petrenko, T.; Neese, F.

2009-05-14

Iron K-edge X-ray absorption pre-edge features have been calculated using a time-dependent density functional approach. The influence of functional, solvation, and relativistic effects on the calculated energies and intensities has been examined by correlation of the calculated parameters to experimental data on a series of 10 iron model complexes, which span a range of high-spin and low-spin ferrous and ferric complexes in O{sub h} to T{sub d} geometries. Both quadrupole and dipole contributions to the spectra have been calculated. We find that good agreement between theory and experiment is obtained by using the BP86 functional with the CP(PPP) basis setmore » on the Fe and TZVP one of the remaining atoms. Inclusion of solvation yields a small improvement in the calculated energies. However, the inclusion of scalar relativistic effects did not yield any improved correlation with experiment. The use of these methods to uniquely assign individual spectral transitions and to examine experimental contributions to backbonding is discussed.« less

Verification of Anderson superexchange in MnO via magnetic pair distribution function analysis and ab initio theory

DOE Office of Scientific and Technical Information (OSTI.GOV)

Benjamin A. Frandsen; Brunelli, Michela; Page, Katharine

Here, we present a temperature-dependent atomic and magnetic pair distribution function (PDF) analysis of neutron total scattering measurements of antiferromagnetic MnO, an archetypal strongly correlated transition-metal oxide. The known antiferromagnetic ground-state structure fits the low-temperature data closely with refined parameters that agree with conventional techniques, confirming the reliability of the newly developed magnetic PDF method. The measurements performed in the paramagnetic phase reveal significant short-range magnetic correlations on a ~1 nm length scale that differ substantially from the low-temperature long-range spin arrangement. Ab initio calculations using a self-interaction-corrected local spin density approximation of density functional theory predict magnetic interactions dominatedmore » by Anderson superexchange and reproduce the measured short-range magnetic correlations to a high degree of accuracy. Further calculations simulating an additional contribution from a direct exchange interaction show much worse agreement with the data. Furthermore, the Anderson superexchange model for MnO is thus verified by experimentation and confirmed by ab initio theory.« less

Calculated hyperfine coupling constants for 5,5-dimethyl-1-pyrroline N-oxide radical products in water and benzene

NASA Astrophysics Data System (ADS)

Nardali, Ş.; Ucun, F.; Karakaya, M.

2017-11-01

The optimized structures of some radical adducts of 5,5-dimethyl-1-pyrroline N-oxide were computed by different methods on ESR spectra. As trapped radicals, H, N3, NH2, CH3, CCl3, OOH in water and F, OH, CF3, CH2OH, OC2H5 in benzene solutions were used. The calculated isotropic hyperfine coupling constants of all the trapped radicals were compared with the corresponding experimental data. The hyperfine coupling constant due to the β proton of the nitroxide radical was seen to be consist with the McConnel's relation αβ = B 0 + B 1cos2θ and, to be effected with the opposite spin density of oxygen nucleus bonded to the nitrogen. It was concluded that in hyperfine calculations the DFT(B3PW91)/LanL2DZ level is superior computational quantum model relative to the used other level. Also, the study has been enriched by the computational of the optimized geometrical parameters, the hyper conjugative interaction energies, the atomic charges and spin densities for all the radical adducts.

Verification of Anderson superexchange in MnO via magnetic pair distribution function analysis and ab initio theory

DOE PAGES

Benjamin A. Frandsen; Brunelli, Michela; Page, Katharine; ...

2016-05-11

Here, we present a temperature-dependent atomic and magnetic pair distribution function (PDF) analysis of neutron total scattering measurements of antiferromagnetic MnO, an archetypal strongly correlated transition-metal oxide. The known antiferromagnetic ground-state structure fits the low-temperature data closely with refined parameters that agree with conventional techniques, confirming the reliability of the newly developed magnetic PDF method. The measurements performed in the paramagnetic phase reveal significant short-range magnetic correlations on a ~1 nm length scale that differ substantially from the low-temperature long-range spin arrangement. Ab initio calculations using a self-interaction-corrected local spin density approximation of density functional theory predict magnetic interactions dominatedmore » by Anderson superexchange and reproduce the measured short-range magnetic correlations to a high degree of accuracy. Further calculations simulating an additional contribution from a direct exchange interaction show much worse agreement with the data. Furthermore, the Anderson superexchange model for MnO is thus verified by experimentation and confirmed by ab initio theory.« less

Electronic and magnetic properties of Zn1-xFexSe alloys

NASA Astrophysics Data System (ADS)

Khatta, Swati; Tripathi, S. K.; Prakash, Satya

2017-12-01

The spin polarized density functional theory along with self consistent plane wave pseudopotential method is used to investigate electronic and magnetic properties of ternary Zn1-xFexSe alloys with x = 0.125, 0.25, 0.5 and 0.75. The exchange-correlation potential treated within generalized gradient approximation is used. The calculated spin-polarized band structures, partial and total density of states reveal that Zn0.875Fe0.125Se and Zn0.75Fe0.25Se exhibit half metallic ferromagnetic characteristics and Zn0.50Fe0.50Se is nearly half metallic in nature. The half metallic band gaps for x = 0.125 and 0.25 are 0.69 and 0.39 eV respectively, while the corresponding band gaps are 0.86 and 0.81 eV. The p-d hybridization reduces the magnetic moment of Fe atoms from its free space charge value of 4 μB and induces the small magnetic moments on Zn and Se sites. The results are compared with available experimental data.

Magnetic engineering in InSe/black-phosphorus heterostructure by transition-metal-atom Sc-Zn doping in the van der Waals gap

NASA Astrophysics Data System (ADS)

Ding, Yi-min; Shi, Jun-jie; Zhang, Min; Zhu, Yao-hui; Wu, Meng; Wang, Hui; Cen, Yu-lang; Guo, Wen-hui; Pan, Shu-hang

2018-07-01

Within the framework of the spin-polarized density-functional theory, we have studied the electronic and magnetic properties of InSe/black-phosphorus (BP) heterostructure doped with 3d transition-metal (TM) atoms from Sc to Zn. The calculated binding energies show that TM-atom doping in the van der Waals (vdW) gap of InSe/BP heterostructure is energetically favorable. Our results indicate that magnetic moments are induced in the Sc-, Ti-, V-, Cr-, Mn- and Co-doped InSe/BP heterostructures due to the existence of non-bonding 3d electrons. The Ni-, Cu- and Zn-doped InSe/BP heterostructures still show nonmagnetic semiconductor characteristics. Furthermore, in the Fe-doped InSe/BP heterostructure, the half-metal property is found and a high spin polarization of 100% at the Fermi level is achieved. The Cr-doped InSe/BP has the largest magnetic moment of 4.9 μB. The Sc-, Ti-, V-, Cr- and Mn-doped InSe/BP heterostructures exhibit antiferromagnetic ground state. Moreover, the Fe- and Co-doped systems display a weak ferromagnetic and paramagnetic coupling, respectively. Our studies demonstrate that the TM doping in the vdW gap of InSe/BP heterostructure is an effective way to modify its electronic and magnetic properties.

Slotted rotatable target assembly and systematic error analysis for a search for long range spin dependent interactions from exotic vector boson exchange using neutron spin rotation

NASA Astrophysics Data System (ADS)

Haddock, C.; Crawford, B.; Fox, W.; Francis, I.; Holley, A.; Magers, S.; Sarsour, M.; Snow, W. M.; Vanderwerp, J.

2018-03-01

We discuss the design and construction of a novel target array of nonmagnetic test masses used in a neutron polarimetry measurement made in search for new possible exotic spin dependent neutron-atominteractions of Nature at sub-mm length scales. This target was designed to accept and efficiently transmit a transversely polarized slow neutron beam through a series of long open parallel slots bounded by flat rectangular plates. These openings possessed equal atom density gradients normal to the slots from the flat test masses with dimensions optimized to achieve maximum sensitivity to an exotic spin-dependent interaction from vector boson exchanges with ranges in the mm - μm regime. The parallel slots were oriented differently in four quadrants that can be rotated about the neutron beam axis in discrete 90°increments using a Geneva drive. The spin rotation signals from the 4 quadrants were measured using a segmented neutron ion chamber to suppress possible systematic errors from stray magnetic fields in the target region. We discuss the per-neutron sensitivity of the target to the exotic interaction, the design constraints, the potential sources of systematic errors which could be present in this design, and our estimate of the achievable sensitivity using this method.

The phase diagrams of a spin 1/2 core and a spin 1 shell nanoparticle with a disordered interface

NASA Astrophysics Data System (ADS)

Zaim, N.; Zaim, A.; Kerouad, M.

2016-12-01

The critical and compensation behaviors, of a spherical ferrimagnetic nanoparticle, consisting of a ferromagnetic core of spin-1/2 A atoms, a ferromagnetic shell of spin-1 B atoms and a disordered interface in between that is characterized by a random arrangement of A and B atoms of ApB1-p type and a negative A - B coupling, are studied. The ground state phase diagrams of the system have been determined in the (JAB, D/jA) and (JB, D/jA) planes. Monte Carlo simulation based on Metropolis algorithm has been used to study the effects of the concentration parameter p, the crystal field, the coupling between B - B atoms jB and the antiferromagnetic interface coupling jAB on the phase diagrams and the magnetic properties of the system. It has been found that one, two or even three compensation point(s) can appear for appropriate values of the system parameters.

A density functional study of atomic hydrogen and oxygen chemisorption on the relaxed (0001) surface of double hexagonal close packed americium

NASA Astrophysics Data System (ADS)

Dholabhai, P. P.; Atta-Fynn, R.; Ray, A. K.

2008-02-01

Ab initio total energy calculations within the framework of density functional theory have been performed for atomic hydrogen and oxygen chemisorption on the (0001) surface of double hexagonal packed americium using a full-potential all-electron linearized augmented plane wave plus local orbitals method. Chemisorption energies were optimized with respect to the distance of the adatom from the relaxed surface for three adsorption sites, namely top, bridge, and hollow hcp sites, the adlayer structure corresponding to coverage of a 0.25 monolayer in all cases. Chemisorption energies were computed at the scalar-relativistic level (no spin-orbit coupling NSOC) and at the fully relativistic level (with spin-orbit coupling SOC). The two-fold bridge adsorption site was found to be the most stable site for O at both the NSOC and SOC theoretical levels with chemisorption energies of 8.204 eV and 8.368 eV respectively, while the three-fold hollow hcp adsorption site was found to be the most stable site for H with chemisorption energies of 3.136 eV at the NSOC level and 3.217 eV at the SOC level. The respective distances of the H and O adatoms from the surface were found to be 1.196 Åand 1.164 Å. Overall our calculations indicate that chemisorption energies in cases with SOC are slightly more stable than the cases with NSOC in the 0.049 0.238 eV range. The work functions and net magnetic moments respectively increased and decreased in all cases compared with the corresponding quantities of bare dhcp Am (0001) surface. The partial charges inside the muffin-tins, difference charge density distributions, and the local density of states have been used to analyze the Am-adatom bond interactions in detail. The implications of chemisorption on Am 5f electron localization-delocalization are also discussed.

Atomic scale imaging of magnetic circular dichroism by achromatic electron microscopy.

PubMed

Wang, Zechao; Tavabi, Amir H; Jin, Lei; Rusz, Ján; Tyutyunnikov, Dmitry; Jiang, Hanbo; Moritomo, Yutaka; Mayer, Joachim; Dunin-Borkowski, Rafal E; Yu, Rong; Zhu, Jing; Zhong, Xiaoyan

2018-03-01

In order to obtain a fundamental understanding of the interplay between charge, spin, orbital and lattice degrees of freedom in magnetic materials and to predict and control their physical properties 1-3 , experimental techniques are required that are capable of accessing local magnetic information with atomic-scale spatial resolution. Here, we show that a combination of electron energy-loss magnetic chiral dichroism 4 and chromatic-aberration-corrected transmission electron microscopy, which reduces the focal spread of inelastically scattered electrons by orders of magnitude when compared with the use of spherical aberration correction alone, can achieve atomic-scale imaging of magnetic circular dichroism and provide element-selective orbital and spin magnetic moments atomic plane by atomic plane. This unique capability, which we demonstrate for Sr 2 FeMoO 6 , opens the door to local atomic-level studies of spin configurations in a multitude of materials that exhibit different types of magnetic coupling, thereby contributing to a detailed understanding of the physical origins of magnetic properties of materials at the highest spatial resolution.

Entanglement between a Photonic Time-Bin Qubit and a Collective Atomic Spin Excitation.

PubMed

Farrera, Pau; Heinze, Georg; de Riedmatten, Hugues

2018-03-09

Entanglement between light and matter combines the advantage of long distance transmission of photonic qubits with the storage and processing capabilities of atomic qubits. To distribute photonic states efficiently over long distances several schemes to encode qubits have been investigated-time-bin encoding being particularly promising due to its robustness against decoherence in optical fibers. Here, we demonstrate the generation of entanglement between a photonic time-bin qubit and a single collective atomic spin excitation (spin wave) in a cold atomic ensemble, followed by the mapping of the atomic qubit onto another photonic qubit. A magnetic field that induces a periodic dephasing and rephasing of the atomic excitation ensures the temporal distinguishability of the two time bins and plays a central role in the entanglement generation. To analyze the generated quantum state, we use largely imbalanced Mach-Zehnder interferometers to perform projective measurements in different qubit bases and verify the entanglement by violating a Clauser-Horne-Shimony-Holt Bell inequality.

Scalable quantum computer architecture with coupled donor-quantum dot qubits

DOEpatents

Schenkel, Thomas; Lo, Cheuk Chi; Weis, Christoph; Lyon, Stephen; Tyryshkin, Alexei; Bokor, Jeffrey

2014-08-26

A quantum bit computing architecture includes a plurality of single spin memory donor atoms embedded in a semiconductor layer, a plurality of quantum dots arranged with the semiconductor layer and aligned with the donor atoms, wherein a first voltage applied across at least one pair of the aligned quantum dot and donor atom controls a donor-quantum dot coupling. A method of performing quantum computing in a scalable architecture quantum computing apparatus includes arranging a pattern of single spin memory donor atoms in a semiconductor layer, forming a plurality of quantum dots arranged with the semiconductor layer and aligned with the donor atoms, applying a first voltage across at least one aligned pair of a quantum dot and donor atom to control a donor-quantum dot coupling, and applying a second voltage between one or more quantum dots to control a Heisenberg exchange J coupling between quantum dots and to cause transport of a single spin polarized electron between quantum dots.

Entanglement between a Photonic Time-Bin Qubit and a Collective Atomic Spin Excitation

NASA Astrophysics Data System (ADS)

Farrera, Pau; Heinze, Georg; de Riedmatten, Hugues

2018-03-01

Entanglement between light and matter combines the advantage of long distance transmission of photonic qubits with the storage and processing capabilities of atomic qubits. To distribute photonic states efficiently over long distances several schemes to encode qubits have been investigated—time-bin encoding being particularly promising due to its robustness against decoherence in optical fibers. Here, we demonstrate the generation of entanglement between a photonic time-bin qubit and a single collective atomic spin excitation (spin wave) in a cold atomic ensemble, followed by the mapping of the atomic qubit onto another photonic qubit. A magnetic field that induces a periodic dephasing and rephasing of the atomic excitation ensures the temporal distinguishability of the two time bins and plays a central role in the entanglement generation. To analyze the generated quantum state, we use largely imbalanced Mach-Zehnder interferometers to perform projective measurements in different qubit bases and verify the entanglement by violating a Clauser-Horne-Shimony-Holt Bell inequality.

Out-of-plane spin polarization of edge currents in Chern insulator with Rashba spin-orbit interaction

NASA Astrophysics Data System (ADS)

Chen, Tsung-Wei; Hsiao, Chin-Lun; Hu, Chong-Der

2016-07-01

We investigate the change in the non-zero Chern number and out-of-plane spin polarization of the edge currents in a honeycomb lattice with the Haldane-Rashba interaction. This interaction breaks the time-reversal symmetry due to the Haldane phase caused by a current loop at the site-I and site-II atoms, and also accounts for the Rashba-type spin-orbit interaction. The Rashba spin-orbit interaction increases the number of Dirac points and the band-touching phenomenon can be generated by tuning the on-site potential in the non-zero Haldane phase. By using the Pontryagin winding number and numerical Berry curvature methods, we find that the Chern number pattern is {+2, -1, 0} and {-2, +1, 0} for the positive and negative Haldane phase, respectively. A non-zero Chern number is called a Chern-insulating phase. We discovered that changes in both the Haldane phase and on-site potential leads to a change in the orientation of the bulk spin polarization of site-I and site-II atoms. Interestingly, in a ribbon with a zigzag edge, which naturally has site-I atoms at one outer edge and site-II atoms at the opposite outer edge, the spin polarization of the edge states approximately obeys the properties of bulk spin polarization regardless of the change in the Chern number. In addition, even when the Chern number changes from  +2 to  -1 (or  -2 to  +1), by tuning the strength of the on-site potential, the sign of the spin polarization of the edge states persists. This approximate bulk-edge correspondence of the spin polarization in the Haldane-Rashba system would play an important role in spintronics, because it enables us to control the orientation of the spin polarization in a single Chern-insulating phase.

Out-of-plane spin polarization of edge currents in Chern insulator with Rashba spin-orbit interaction.

PubMed

Chen, Tsung-Wei; Hsiao, Chin-Lun; Hu, Chong-Der

2016-07-13

We investigate the change in the non-zero Chern number and out-of-plane spin polarization of the edge currents in a honeycomb lattice with the Haldane-Rashba interaction. This interaction breaks the time-reversal symmetry due to the Haldane phase caused by a current loop at the site-I and site-II atoms, and also accounts for the Rashba-type spin-orbit interaction. The Rashba spin-orbit interaction increases the number of Dirac points and the band-touching phenomenon can be generated by tuning the on-site potential in the non-zero Haldane phase. By using the Pontryagin winding number and numerical Berry curvature methods, we find that the Chern number pattern is {+2, -1, 0} and {-2, +1, 0} for the positive and negative Haldane phase, respectively. A non-zero Chern number is called a Chern-insulating phase. We discovered that changes in both the Haldane phase and on-site potential leads to a change in the orientation of the bulk spin polarization of site-I and site-II atoms. Interestingly, in a ribbon with a zigzag edge, which naturally has site-I atoms at one outer edge and site-II atoms at the opposite outer edge, the spin polarization of the edge states approximately obeys the properties of bulk spin polarization regardless of the change in the Chern number. In addition, even when the Chern number changes from  +2 to  -1 (or  -2 to  +1), by tuning the strength of the on-site potential, the sign of the spin polarization of the edge states persists. This approximate bulk-edge correspondence of the spin polarization in the Haldane-Rashba system would play an important role in spintronics, because it enables us to control the orientation of the spin polarization in a single Chern-insulating phase.

Rhodium clustering process on defective (8,0) SWCNT: Analysis of chemical and physical properties using density functional theory

NASA Astrophysics Data System (ADS)

Ambrusi, Ruben E.; Luna, C. Romina; Sandoval, Mario G.; Bechthold, Pablo; Pronsato, M. Estela; Juan, Alfredo

2017-12-01

The Spin-polarized density functional theory is used to study the effect of a single vacancy in a (8,0) single-walled carbon nanotube (SWCNT) on the Rh clustering process. The vacancy is considered oxygenated and non-oxygenated and, in each case, different Rhn cluster sizes (n = 1-4) are taken into account. For the analysis of these systems some physical and chemical properties are calculated, such as binding energy (Eb), work function (WF), magnetic moment, charge transfer, bond length, band gap (Eg), and density of state (DOS). From this analysis it can be concluded that: a single Rh atom and Rh2 dimer are adsorbed on vacancy without oxygen, whereas Rh3 and Rh4 clusters prefer to be adsorbed on oxygenated vacancy. In all cases, Rh adsorption induces a magnetic moment. When the Rh atom and Rh2 dimer are bonded to the defective SWCNT, it has been found that they show a semiconductor behavior that could be interesting to use in the spintronic area. In the case of Rh3 and Rh4 clusters our results show a metallic behavior suggesting that these systems are good candidates for nanotube contact.

DOS cones along atomic chains

NASA Astrophysics Data System (ADS)

Kwapiński, Tomasz

2017-03-01

The electron transport properties of a linear atomic chain are studied theoretically within the tight-binding Hamiltonian and the Green’s function method. Variations of the local density of states (DOS) along the chain are investigated. They are crucial in scanning tunnelling experiments and give important insight into the electron transport mechanism and charge distribution inside chains. It is found that depending on the chain parity the local DOS at the Fermi level can form cone-like structures (DOS cones) along the chain. The general condition for the local DOS oscillations is obtained and the linear behaviour of the local density function is confirmed analytically. DOS cones are characterized by a linear decay towards the chain which is in contrast to the propagation properties of charge density waves, end states and Friedel oscillations in one-dimensional systems. We find that DOS cones can appear due to non-resonant electron transport, the spin-orbit scattering or for chains fabricated on a substrate with localized electrons. It is also shown that for imperfect chains (e.g. with a reduced coupling strength between two neighboring sites) a diamond-like structure of the local DOS along the chain appears.

Ultracold few fermionic atoms in needle-shaped double wells: spin chains and resonating spin clusters from microscopic Hamiltonians emulated via antiferromagnetic Heisenberg and t-J models

NASA Astrophysics Data System (ADS)

Yannouleas, Constantine; Brandt, Benedikt B.; Landman, Uzi

2016-07-01

Advances with trapped ultracold atoms intensified interest in simulating complex physical phenomena, including quantum magnetism and transitions from itinerant to non-itinerant behavior. Here we show formation of antiferromagnetic ground states of few ultracold fermionic atoms in single and double well (DW) traps, through microscopic Hamiltonian exact diagonalization for two DW arrangements: (i) two linearly oriented one-dimensional, 1D, wells, and (ii) two coupled parallel wells, forming a trap of two-dimensional, 2D, nature. The spectra and spin-resolved conditional probabilities reveal for both cases, under strong repulsion, atomic spatial localization at extemporaneously created sites, forming quantum molecular magnetic structures with non-itinerant character. These findings usher future theoretical and experimental explorations into the highly correlated behavior of ultracold strongly repelling fermionic atoms in higher dimensions, beyond the fermionization physics that is strictly applicable only in the 1D case. The results for four atoms are well described with finite Heisenberg spin-chain and cluster models. The numerical simulations of three fermionic atoms in symmetric DWs reveal the emergent appearance of coupled resonating 2D Heisenberg clusters, whose emulation requires the use of a t-J-like model, akin to that used in investigations of high T c superconductivity. The highly entangled states discovered in the microscopic and model calculations of controllably detuned, asymmetric, DWs suggest three-cold-atom DW quantum computing qubits.

Time-reversal-invariant spin-orbit-coupled bilayer Bose-Einstein condensates

NASA Astrophysics Data System (ADS)

Maisberger, Matthew; Wang, Lin-Cheng; Sun, Kuei; Xu, Yong; Zhang, Chuanwei

2018-05-01

Time-reversal invariance plays a crucial role for many exotic quantum phases, particularly for topologically nontrivial states, in spin-orbit coupled electronic systems. Recently realized spin-orbit coupled cold-atom systems, however, lack the time-reversal symmetry due to the inevitable presence of an effective transverse Zeeman field. We address this issue by analyzing a realistic scheme to preserve time-reversal symmetry in spin-orbit-coupled ultracold atoms, with the use of Hermite-Gaussian-laser-induced Raman transitions that preserve spin-layer time-reversal symmetry. We find that the system's quantum states form Kramers pairs, resulting in symmetry-protected gap closing of the lowest two bands at arbitrarily large Raman coupling. We also show that Bose gases in this setup exhibit interaction-induced layer-stripe and uniform phases as well as intriguing spin-layer symmetry and spin-layer correlation.

Electron correlation by polarization of interacting densities

NASA Astrophysics Data System (ADS)

Whitten, Jerry L.

2017-02-01

Coulomb interactions that occur in electronic structure calculations are correlated by allowing basis function components of the interacting densities to polarize dynamically, thereby reducing the magnitude of the interaction. Exchange integrals of molecular orbitals are not correlated. The modified Coulomb interactions are used in single-determinant or configuration interaction calculations. The objective is to account for dynamical correlation effects without explicitly introducing higher spherical harmonic functions into the molecular orbital basis. Molecular orbital densities are decomposed into a distribution of spherical components that conserve the charge and each of the interacting components is considered as a two-electron wavefunction embedded in the system acted on by an average field Hamiltonian plus r12-1. A method of avoiding redundancy is described. Applications to atoms, negative ions, and molecules representing different types of bonding and spin states are discussed.

Wigner molecules: the strong-correlation limit of the three-electron harmonium.

PubMed

Cioslowski, Jerzy; Pernal, Katarzyna

2006-08-14

At the strong-correlation limit, electronic states of the three-electron harmonium atom are described by asymptotically exact wave functions given by products of distinct Slater determinants and a common Gaussian factor that involves interelectron distances and the center-of-mass position. The Slater determinants specify the angular dependence and the permutational symmetry of the wave functions. As the confinement strength becomes infinitesimally small, the states of different spin multiplicities become degenerate, their limiting energy reflecting harmonic vibrations of the electrons about their equilibrium positions. The corresponding electron densities are given by products of angular factors and a Gaussian function centered at the radius proportional to the interelectron distance at equilibrium. Thanks to the availability of both the energy and the electron density, the strong-correlation limit of the three-electron harmonium is well suited for testing of density functionals.

Accurate energetics of small molecules containing third-row atoms Ga-Kr: A comparison of advanced ab initio and density functional theory

NASA Astrophysics Data System (ADS)

Yockel, Scott; Mintz, Benjamin; Wilson, Angela K.

2004-07-01

Advanced ab initio [coupled cluster theory through quasiperturbative triple excitations (CCSD(T))] and density functional (B3LYP) computational chemistry approaches were used in combination with the standard and augmented correlation consistent polarized valence basis sets [cc-pVnZ and aug-cc-pVnZ, where n=D(2), T(3), Q(4), and 5] to investigate the energetic and structural properties of small molecules containing third-row (Ga-Kr) atoms. These molecules were taken from the Gaussian-2 (G2) extended test set for third-row atoms. Several different schemes were used to extrapolate the calculated energies to the complete basis set (CBS) limit for CCSD(T) and the Kohn-Sham (KS) limit for B3LYP. Zero point energy and spin orbital corrections were included in the results. Overall, CCSD(T) atomization energies, ionization energies, proton affinities, and electron affinities are in good agreement with experiment, within 1.1 kcal/mol when the CBS limit has been determined using a series of two basis sets of at least triple zeta quality. For B3LYP, the overall mean absolute deviation from experiment for the three properties and the series of molecules is more significant at the KS limit, within 2.3 and 2.6 kcal/mol for the cc-pVnZ and aug-cc-pVnZ basis set series, respectively.

Mapping the genome of meta-generalized gradient approximation density functionals: The search for B97M-V

NASA Astrophysics Data System (ADS)

Mardirossian, Narbe; Head-Gordon, Martin

2015-02-01

A meta-generalized gradient approximation density functional paired with the VV10 nonlocal correlation functional is presented. The functional form is selected from more than 1010 choices carved out of a functional space of almost 1040 possibilities. Raw data come from training a vast number of candidate functional forms on a comprehensive training set of 1095 data points and testing the resulting fits on a comprehensive primary test set of 1153 data points. Functional forms are ranked based on their ability to reproduce the data in both the training and primary test sets with minimum empiricism, and filtered based on a set of physical constraints and an often-overlooked condition of satisfactory numerical precision with medium-sized integration grids. The resulting optimal functional form has 4 linear exchange parameters, 4 linear same-spin correlation parameters, and 4 linear opposite-spin correlation parameters, for a total of 12 fitted parameters. The final density functional, B97M-V, is further assessed on a secondary test set of 212 data points, applied to several large systems including the coronene dimer and water clusters, tested for the accurate prediction of intramolecular and intermolecular geometries, verified to have a readily attainable basis set limit, and checked for grid sensitivity. Compared to existing density functionals, B97M-V is remarkably accurate for non-bonded interactions and very satisfactory for thermochemical quantities such as atomization energies, but inherits the demonstrable limitations of existing local density functionals for barrier heights.

Bosons with Synthetic Rashba Spin-Orbit Coupling at Finite Power

NASA Astrophysics Data System (ADS)

Anderson, Brandon; Clark, Charles

2013-05-01

Isotropic spin-orbit couplings, such as Rashba in two dimensions, have a continuous symmetry that produces a large degeneracy in the momentum-space dispersion. This degeneracy leads to an enhanced density-of-states, producing novel phases in systems of bosonic atoms. This model is idealistic, however, in that the symmetry of the lasers will weakly break the continuous symmetry to a discrete one in experimental manifestations. This perturbation typically scales inversely with the optical power, and only at infinite power will ideal symmetry be restored. In this talk, we consider the effects of this weak symmetry breaking in a system of bosons at finite power with synthetic Rashba coupling. We solve the mean-field equations and find new phases, such as a stripe phase with a larger symmetry group. We then consider the experimentally relevant scheme where the spin-orbit fields are turned on adiabatically from an initial spin-polarized state. At intermediate power, stripe phases are found, while at sufficiently high power it appears that the system quenches to phases similar to that of the ideal limit. Techniques for optimizing the adiabatic ramping sequence are discussed. NSF PFC Grant PHY-0822671 and by the ARO under the DARPA OLE program.

Dynamics of interacting fermions under spin-orbit coupling in an optical lattice clock

NASA Astrophysics Data System (ADS)

Bromley, S. L.; Kolkowitz, S.; Bothwell, T.; Kedar, D.; Safavi-Naini, A.; Wall, M. L.; Salomon, C.; Rey, A. M.; Ye, J.

2018-04-01

Quantum statistics and symmetrization dictate that identical fermions do not interact via s-wave collisions. However, in the presence of spin-orbit coupling (SOC), fermions prepared in identical internal states with distinct momenta become distinguishable. The resulting strongly interacting system can exhibit exotic topological and pairing behaviours, many of which are yet to be observed in condensed matter systems. Ultracold atomic gases offer a promising pathway for simulating these rich phenomena, but until recently have been hindered by heating and losses. Here we enter a new regime of many-body interacting SOC in a fermionic optical lattice clock (OLC), where the long-lived electronic clock states mitigate unwanted dissipation. Using clock spectroscopy, we observe the precession of the collective magnetization and the emergence of spin-locking effects arising from an interplay between p-wave and SOC-induced exchange interactions. The many-body dynamics are well captured by a collective XXZ spin model, which describes a broad class of condensed matter systems ranging from superconductors to quantum magnets. Furthermore, our work will aid in the design of next-generation OLCs by offering a route for avoiding the observed large density shifts caused by SOC-induced exchange interactions.

Nano-scale Stripe Structures on FeTe Observed by Low-temperature STM/STS

NASA Astrophysics Data System (ADS)

Sugimoto, A.; Ukita, R.; Ekino, T.

We have investigated the nano-scale stripe structures on a parent compound of the iron chalcogenide superconductor Fe1+dTe (d=0.033) by using low-temperature scanning tunneling microscopy (STM). The STM topographies and the dI/dV maps show clear stripe structures with the period of twice as large as the Te-Te atomic displacement (~0.76 nm = 2a0, a0 is lattice constant), in addition to weak modulation with the same period of lattice constant (~0.38 nm). The bias-voltage dependence of both STM topographies and dI/dV maps show the several kinds of the stripe structures. The 2a0 modulations are similar to the bicollinear spin order of the parent compound FeTe, indicating the possibility of the coupling with spin density wave and electronic structures.

Spin-dependent polarizabilities of hydrogenic atoms in magnetic fields of arbitrary strength

NASA Astrophysics Data System (ADS)

Castner, T. G.; Dexter, D. L.; Druger, S. D.

1981-12-01

Utilizing the magnetic field-dependent spin-orbit interaction, the relativistic correction to the Zeeman energy, and the usual diamagnetic interaction, we have calculated spin-dependent electrical polarizabilities of hydrogenic atoms using the Hassé variational approach. The polarizabilities α(↑) and α(↓) for the two spin directions have been obtained for the electric field both parallel and perpendicular to the magnetic field Hz in the weak-field (γ<<1), intermediate-field (γ~1), and strong-field (γ>>1) limits, where γ=(ɛ2ℏ3Hzm*2e3c), with ɛ a static dielectric constant and m* an isotropic effective mass. The results for hydrogen atoms (ɛ=1 and m*=m) in the weak-field limit yield [α(↓)-α(↑)]α(0)~2.31α2fsγ (αfs=1137) with a negligible anisotropy. In the strong-field limit [α⊥(↓)-α⊥(↑)] falls precipitously while [α∥(↓)-α∥(↑)] continues to increase up to at least γ=104, but more slowly than linearly with γ. The spin-independent quantities [α∥(↓)+α∥(↑)] and [α⊥(↓)+α⊥(↑)] are discussed in the intermediate- and high-field limits and represent an extension of the earlier low-field results obtained by Dexter. The implications of these results for shallow-donor impurity atoms in semiconductors and for hydrogen-atom atmospheres of magnetic white dwarfs and neutron stars are briefly considered. The effects of the dramatic shrinkage of the electron's wave function on the spin Zeeman energy and the electron-proton hyperfine interaction are also discussed.

Adsorption and dissociation of molecular oxygen on α-Pu (0 2 0) surface: A density functional study

NASA Astrophysics Data System (ADS)

Wang, Jianguang; Ray, Asok K.

2011-09-01

Molecular and dissociative oxygen adsorptions on the α-Pu (0 2 0) surface have been systematically studied using the full-potential linearized augmented-plane-wave plus local orbitals (FP-LAPW+lo) basis method and the Perdew-Burke-Ernzerhof (PBE) exchange-correlation functional. Chemisorption energies have been optimized for the distance of the admolecule from the Pu surface and the bond length of O-O atoms for four adsorption sites and three approaches of O 2 admolecule to the (0 2 0) surface. Chemisorption energies have been calculated at the scalar relativistic level with no spin-orbit coupling (NSOC) and at the fully relativistic level with spin-orbit coupling (SOC). Dissociative adsorptions are found at the two horizontal approaches (O 2 is parallel to the surface and perpendicular/parallel to a lattice vector). Hor2 (O 2 is parallel to the surface and perpendicular to a lattice vector) approach at the one-fold top site is the most stable adsorption site, with chemisorption energies of 8.048 and 8.415 eV for the NSOC and SOC cases, respectively, and an OO separation of 3.70 Å. Molecular adsorption occurs at the Vert (O 2 is vertical to the surface) approach of each adsorption site. The calculated work functions and net spin magnetic moments, respectively, increase and decrease in all cases upon chemisorption compared to the clean surface. The partial charges inside the muffin-tins, the difference charge density distributions, and the local density of states have been used to investigate the Pu-admolecule electronic structures and bonding mechanisms.

Magnetic proximity effect at the interface between a cuprate superconductor and an oxide spin valve

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ovsyannikov, G. A., E-mail: gena@hitech.cplire.ru; Demidov, V. V.; Khaydukov, Yu. N.

2016-04-15

A heterostructure that consists of the YBa{sub 2}Cu{sub 3}O{sub 7–δ} cuprate superconductor and the SrRuO{sub 3}/La{sub 0.7}Sr{sub 0.3}MnO{sub 3} ruthenate/manganite spin valve is investigated using SQUID magnetometry, ferromagnetic resonance, and neutron reflectometry. It is shown that a magnetic moment is induced due to the magnetic proximity effect in the superconducting part of the heterostructure, while the magnetic moment in the composite ferromagnetic interlayer is suppressed. The magnetization emerging in the superconductor coincides in order of magnitude with the results of calculations taking into account the induced magnetic moment of Cu atoms because of orbital reconstruction at the interface between themore » superconductor and the ferromagnet, as well as with the results of the model taking into account the variations in the density of states at a distance on the order of the coherence length in the superconductor. The experimentally obtained characteristic penetration depth of the magnetic moment in the superconductor considerably exceeds the coherence length of the cuprate superconductor, which indicates the predominance of the mechanism of induced magnetic moment of Cu atoms.« less

Magnetic order in a frustrated two-dimensional atom lattice at a semiconductor surface.

PubMed

Li, Gang; Höpfner, Philipp; Schäfer, Jörg; Blumenstein, Christian; Meyer, Sebastian; Bostwick, Aaron; Rotenberg, Eli; Claessen, Ralph; Hanke, Werner

2013-01-01

Two-dimensional electron systems, as exploited for device applications, can lose their conducting properties because of local Coulomb repulsion, leading to a Mott-insulating state. In triangular geometries, any concomitant antiferromagnetic spin ordering can be prevented by geometric frustration, spurring speculations about 'melted' phases, known as spin liquid. Here we show that for a realization of a triangular electron system by epitaxial atom adsorption on a semiconductor, such spin disorder, however, does not appear. Our study compares the electron excitation spectra obtained from theoretical simulations of the correlated electron lattice with data from high-resolution photoemission. We find that an unusual row-wise antiferromagnetic spin alignment occurs that is reflected in the photoemission spectra as characteristic 'shadow bands' induced by the spin pattern. The magnetic order in a frustrated lattice of otherwise non-magnetic components emerges from longer-range electron hopping between the atoms. This finding can offer new ways of controlling magnetism on surfaces.

Combined Molecular and Spin Dynamics Simulation of Lattice Vacancies in BCC Iron

NASA Astrophysics Data System (ADS)

Mudrick, Mark; Perera, Dilina; Eisenbach, Markus; Landau, David P.

Using an atomistic model that treats translational and spin degrees of freedom equally, combined molecular and spin dynamics simulations have been performed to study dynamic properties of BCC iron at varying levels of defect impurity. Atomic interactions are described by an empirical many-body potential, and spin interactions with a Heisenberg-like Hamiltonian with a coordinate dependent exchange interaction. Equations of motion are solved numerically using the second-order Suzuki-Trotter decomposition for the time evolution operator. We analyze the spatial and temporal correlation functions for atomic displacements and magnetic order to obtain the effect of vacancy defects on the phonon and magnon excitations. We show that vacancy clusters in the material cause splitting of the characteristic transverse spin-wave excitations, indicating the production of additional excitation modes. Additionally, we investigate the coupling of the atomic and magnetic modes. These modes become more distinct with increasing vacancy cluster size. This material is based upon work supported by the U.S. Department of Energy Office of Science Graduate Student Research (SCGSR) program.

Atomic Structure of Interface States in Silicon Heterojunction Solar Cells

NASA Astrophysics Data System (ADS)

George, B. M.; Behrends, J.; Schnegg, A.; Schulze, T. F.; Fehr, M.; Korte, L.; Rech, B.; Lips, K.; Rohrmüller, M.; Rauls, E.; Schmidt, W. G.; Gerstmann, U.

2013-03-01

Combining orientation dependent electrically detected magnetic resonance and g tensor calculations based on density functional theory we assign microscopic structures to paramagnetic states involved in spin-dependent recombination at the interface of hydrogenated amorphous silicon crystalline silicon (a-Si:H/c-Si) heterojunction solar cells. We find that (i) the interface exhibits microscopic roughness, (ii) the electronic structure of the interface defects is mainly determined by c-Si, (iii) we identify the microscopic origin of the conduction band tail state in the a-Si:H layer, and (iv) present a detailed recombination mechanism.

Observation of multicellular spinning behavior of Proteus mirabilis by atomic force microscopy and multifunctional microscopy.

PubMed

Liu, Yanxia; Deng, Yuanxin; Luo, Shuxiu; Deng, Yu; Guo, Linming; Xu, Weiwei; Liu, Lei; Liu, Junkang

2014-01-01

This study aimed to observe the multicellular spinning behavior of Proteus mirabilis by atomic force microscopy (AFM) and multifunctional microscopy in order to understand the mechanism underlying this spinning movement and its biological significance. Multifunctional microscopy with charge-coupled device (CCD) and real-time AFM showed changes in cell structure and shape of P. mirabilis during multicellular spinning movement. Specifically, the morphological characteristics of P. mirabilis, multicellular spinning dynamics, and unique movement were observed. Our findings indicate that the multicellular spinning behavior of P. mirabilis may be used to collect nutrients, perform colonization, and squeeze out competitors. The movement characteristics of P. mirabilis are vital to the organism's biological adaptability to the surrounding environment. Copyright © 2013 Elsevier Ltd. All rights reserved.

Extending the electron spin coherence time of atomic hydrogen by dynamical decoupling.

PubMed

Mitrikas, George; Efthimiadou, Eleni K; Kordas, George

2014-02-14

We study the electron spin decoherence of encapsulated atomic hydrogen in octasilsesquioxane cages induced by the (1)H and (29)Si nuclear spin bath. By applying the Carr-Purcell-Meiboom-Gill (CPMG) pulse sequence we significantly suppress the low-frequency noise due to nuclear spin flip-flops up to the point where a maximum T2 = 56 μs is observed. Moreover, dynamical decoupling with the CPMG sequence reveals the existence of two other sources of decoherence: first, a classical magnetic field noise imposed by the (1)H nuclear spins of the cage organic substituents, which can be described by a virtual fluctuating magnetic field with the proton Larmor frequency, and second, decoherence due to anisotropic hyperfine coupling between the electron and the inner (29)Si spins of the cage.

Structural and electronic properties of double-walled boron nitride nanocones

NASA Astrophysics Data System (ADS)

Brito, E.; Silva, T. S.; Guerra, T.; Leite, L.; Azevedo, S.; Freitas, A.; Kaschny, J. R.

2018-01-01

First principles calculations were applied to study the structural and electronic properties of different configurations of double-walled boron nitride nanocones with a disclination angle of 60°. The analysis includes different rotation angles, distance between apexes, as well as distinct types of antiphase boundaries. The calculations indicate that the non-rotated configuration of double-walled nanocone with a defective line composed by C and N atoms, forming C-N bonds, is the most stable configuration. It was found that the yam angle, apexes distance and defective line composition present significant influence on the electronic properties of such structures. Moreover, analyzing the spin charge density, for the electronic states near the Fermi level, it was also found that the configuration with a defective line containing C atoms presents a net magnetic moment.

Missing Fe: hydrogenated iron nanoparticles

NASA Astrophysics Data System (ADS)

Bilalbegović, G.; Maksimović, A.; Mohaček-Grošev, V.

2017-03-01

Although it was found that the FeH lines exist in the spectra of some stars, none of the spectral features in the interstellar medium (ISM) have been assigned to this molecule. We suggest that iron atoms interact with hydrogen and produce Fe-H nanoparticles which sometimes contain many H atoms. We calculate infrared spectra of hydrogenated iron nanoparticles using density functional theory methods and find broad, overlapping bands. Desorption of H2 could induce spinning of these small Fe-H dust grains. Some of hydrogenated iron nanoparticles possess magnetic and electric moments and should interact with electromagnetic fields in the ISM. FenHm nanoparticles could contribute to the polarization of the ISM and the anomalous microwave emission. We discuss the conditions required to form FeH and FenHm in the ISM.

Unconventional States of Matter with Cold Atoms and Dipolar Molecules

DTIC Science & Technology

2014-08-20

ferromagnetic state. For alkaline-earth fermions, the large SU(2N) symmetry greatly enhances quantum spin fluctuations, which give rises to novel...both bosons and fermions, novel quantum magnetism with large spin SU(2N) al- kaline fermions, novel topological states with synthetic gauge fields...presented in Sect. 1.1. The study of novel quantum magnetism with large spin alkaline earth atoms is presented in Sect. 1.2. In Sect. 1.3, we present our

Inelastic Neutron Scattering Studies of the Spin and Lattice Dynamics inIron Arsenide Compounds

DOE Office of Scientific and Technical Information (OSTI.GOV)

Christianson, Andrew D; Osborn, R.; Rosenkranz, Stephen

2009-01-01

Although neutrons do not couple directly to the superconducting order parameter, they have nevertheless played an important role in advancing our understanding of the pairing mechanism and the symmetry of the superconducting energy gap in the iron arsenide compounds. Measurements of the spin and lattice dynamics have been performed on non-superconducting 'parent' compounds based on the LaFeAsO ('1111') and BaFe{sub 2}As{sub 2} ('122') crystal structures, and on electron and hole-doped superconducting compounds, using both polycrystalline and single crystal samples. Neutron measurements of the phonon density-of-state, subsequently supported by single crystal inelastic X-ray scattering, are in good agreement with ab initiomore » calculations, provided the magnetism of the iron atoms is taken into account. However, when combined with estimates of the electron-phonon coupling, the predicted superconducting transition temperatures are less than 1 K, making a conventional phononic mechanism for superconductivity highly unlikely. Measurements of the spin dynamics within the spin density wave phase of the parent compounds show evidence of strongly dispersive spin waves with exchange interactions consistent with the observed magnetic order and a large anisotropy gap. Antiferromagnetic fluctuations persist in the normal phase of the superconducting compounds, but they are more diffuse. Below T{sub c}, there is evidence in three '122' compounds that these fluctuations condense into a resonant spin excitation at the antiferromagnetic wavevector with an energy that scales with T{sub c}. Such resonances have been observed in the high-T{sub c} copper oxides and a number of heavy fermion superconductors, where they are considered to be evidence of d-wave symmetry. In the iron arsenides, they also provide evidence of unconventional superconductivity, but a comparison with ARPES and other measurements, which indicate that the gaps are isotropic, suggests that the symmetry is more likely to be extended-s{sub {+-}} wave in character.« less

Inelastic neutron scattering studies of the spin and lattice dynamics in iron arsenide compounds.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Osborn, R.; Rosenkranz, S.; Goremychkin, E. A.

2009-03-20

Although neutrons do not couple directly to the superconducting order parameter, they have nevertheless played an important role in advancing our understanding of the pairing mechanism and the symmetry of the superconducting energy gap in the iron arsenide compounds. Measurements of the spin and lattice dynamics have been performed on non-superconducting 'parent' compounds based on the LaFeAsO ('1111') and BaFe{sub 2}As{sub 2} ('122') crystal structures, and on electron and hole-doped superconducting compounds, using both polycrystalline and single crystal samples. Neutron measurements of the phonon density-of-state, subsequently supported by single crystal inelastic X-ray scattering, are in good agreement with ab initiomore » calculations, provided the magnetism of the iron atoms is taken into account. However, when combined with estimates of the electron-phonon coupling, the predicted superconducting transition temperatures are less than 1 K, making a conventional phononic mechanism for superconductivity highly unlikely. Measurements of the spin dynamics within the spin density wave phase of the parent compounds show evidence of strongly dispersive spin waves with exchange interactions consistent with the observed magnetic order and a large anisotropy gap. Antiferromagnetic fluctuations persist in the normal phase of the superconducting compounds, but they are more diffuse. Below T{sub c}, there is evidence in three '122' compounds that these fluctuations condense into a resonant spin excitation at the antiferromagnetic wavevector with an energy that scales with T{sub c}. Such resonances have been observed in the high-T{sub c} copper oxides and a number of heavy fermion superconductors, where they are considered to be evidence of d-wave symmetry. In the iron arsenides, they also provide evidence of unconventional superconductivity, but a comparison with ARPES and other measurements, which indicate that the gaps are isotropic, suggests that the symmetry is more likely to be extended-s{sub {+-}} wave in character.« less

Basic spin physics.

PubMed

Pipe, J G

1999-11-01

Magnetic resonance imaging is fundamentally a measurement of the magnetism inherent in some nuclear isotopes; of these the proton, or hydrogen atom, is of particular interest for clinical applications. The magnetism in each nucleus is often referred to as spin. A strong, static magnetic field B0 is used to align spins, forming a magnetic density within the patient. A second, rotating magnetic field B1 (RF pulse) is applied for a short duration, which rotates the spins away from B0 in a process called excitation. After the spins are rotated away from B0, the RF pulse is turned off, and the spins precess about B0. As long as the spins are all pointing in the same direction at any one time (have phase coherence), they act in concert to create rapidly oscillating magnetic fields. These fields in turn create a current in an appropriately placed receiver coil, in a manner similar to that of an electrical generator. The precessing magnetization decays rapidly in a duration roughly given by the T2 time constant. At the same time, but at a slower rate, magnetization forms again along the direction of B0; the duration of this process is roughly expressed by the T1 time constant. The precessional frequency of each spin is proportional to the magnetic field experienced at the nucleus. Small variations in this magnetic field can have dramatic effects on the MR image, caused in part by loss of phase coherence. These magnetic field variations can arise because of magnet design, the magnetic properties (susceptibility) of tissues and other materials, and the nuclear environment unique to various sites within any given molecule. The loss of phase coherence can be effectively eliminated by the use of RF refocusing pulses. Conventional MR imaging experiments can be characterized as either gradient echo or spin echo, the latter indicating the use of a RF refocusing pulse, and by the parameters TR, TE, and flip angle alpha. Tissues, in turn, are characterized by their individual spin density, M0, and by the T1, T2, and T2* time constants. Knowledge of these parameters allows one to calculate the resulting signal from a given tissue for a given MR imaging experiment.

Nuclear magnetic resonance shielding constants and chemical shifts in linear 199Hg compounds: a comparison of three relativistic computational methods.

PubMed

Arcisauskaite, Vaida; Melo, Juan I; Hemmingsen, Lars; Sauer, Stephan P A

2011-07-28

We investigate the importance of relativistic effects on NMR shielding constants and chemical shifts of linear HgL(2) (L = Cl, Br, I, CH(3)) compounds using three different relativistic methods: the fully relativistic four-component approach and the two-component approximations, linear response elimination of small component (LR-ESC) and zeroth-order regular approximation (ZORA). LR-ESC reproduces successfully the four-component results for the C shielding constant in Hg(CH(3))(2) within 6 ppm, but fails to reproduce the Hg shielding constants and chemical shifts. The latter is mainly due to an underestimation of the change in spin-orbit contribution. Even though ZORA underestimates the absolute Hg NMR shielding constants by ∼2100 ppm, the differences between Hg chemical shift values obtained using ZORA and the four-component approach without spin-density contribution to the exchange-correlation (XC) kernel are less than 60 ppm for all compounds using three different functionals, BP86, B3LYP, and PBE0. However, larger deviations (up to 366 ppm) occur for Hg chemical shifts in HgBr(2) and HgI(2) when ZORA results are compared with four-component calculations with non-collinear spin-density contribution to the XC kernel. For the ZORA calculations it is necessary to use large basis sets (QZ4P) and the TZ2P basis set may give errors of ∼500 ppm for the Hg chemical shifts, despite deceivingly good agreement with experimental data. A Gaussian nucleus model for the Coulomb potential reduces the Hg shielding constants by ∼100-500 ppm and the Hg chemical shifts by 1-143 ppm compared to the point nucleus model depending on the atomic number Z of the coordinating atom and the level of theory. The effect on the shielding constants of the lighter nuclei (C, Cl, Br, I) is, however, negligible. © 2011 American Institute of Physics

Experiments with bosonic atoms for quantum gas assembly

NASA Astrophysics Data System (ADS)

Brown, Mark; Lin, Yiheng; Lester, Brian; Kaufman, Adam; Ball, Randall; Brossard, Ludovic; Isaev, Leonid; Thiele, Tobias; Lewis-Swan, Robert; Schymik, Kai-Niklas; Rey, Ana Maria; Regal, Cindy

2017-04-01

Quantum gas assembly is a promising platform for preparing and observing neutral atom systems on the single-atom level. We have developed a toolbox that includes ground-state laser cooling, high-fidelity loading techniques, addressable spin control, and dynamic spatial control and coupling of atoms. Already, this platform has enabled us to pursue a number of experiments studying entanglement and interference of pairs of bosonic atoms. We discuss our recent work in probabilistically entangling neutral atoms via interference, measurement, and post-selection as well as our future pursuits of interesting spin-motion dynamics of larger arrays of atoms. This work was supported by the David and Lucile Packard Foundation, National Science Foundation Physics Frontier Centers, and the National Defense Science and Engineering Graduate Fellowships program.

Mass-imbalanced ionic Hubbard chain

NASA Astrophysics Data System (ADS)

Sekania, Michael; Baeriswyl, Dionys; Jibuti, Luka; Japaridze, George I.

2017-07-01

A repulsive Hubbard model with both spin-asymmetric hopping (t↑≠t↓ ) and a staggered potential (of strength Δ ) is studied in one dimension. The model is a compound of the mass-imbalanced (t↑≠t↓ ,Δ =0 ) and ionic (t↑=t↓ ,Δ >0 ) Hubbard models, and may be realized by cold atoms in engineered optical lattices. We use mostly mean-field theory to determine the phases and phase transitions in the ground state for a half-filled band (one particle per site). We find that a period-two modulation of the particle (or charge) density and an alternating spin density coexist for arbitrary Hubbard interaction strength, U ≥0 . The amplitude of the charge modulation is largest at U =0 , decreases with increasing U and tends to zero for U →∞ . The amplitude for spin alternation increases with U and tends to saturation for U →∞ . Charge order dominates below a value Uc, whereas magnetic order dominates above. The mean-field Hamiltonian has two gap parameters, Δ↑ and Δ↓, which have to be determined self-consistently. For U Uc they have different signs, and for U =Uc one gap parameter jumps from a positive to a negative value. The weakly first-order phase transition at Uc can be interpreted in terms of an avoided criticality (or metallicity). The system is reluctant to restore a symmetry that has been broken explicitly.

Electronic, Magnetic and Optical Properties of 2D Metal Nanolayers: A DFT Study

NASA Astrophysics Data System (ADS)

Bhuyan, Prabal Dev; Gupta, Sanjeev K.; Singh, Deobrat; Sonvane, Yogesh; Gajjar, P. N.

2018-03-01

In the recent work, we have investigated the structural, electronic, magnetic and optical properties of graphene-like hexagonal monolayers and multilayers (up to five layers) of 3d-transition metals Fe, Co and Ni based on spin-polarized density functional theory. Here, we have taken two types of pattern namely AA-stacking and AB-stacking for the calculations. The binding energy calculations show that the AA-type configuration is energetically more stable. The calculated binding energies of Fe, Co and Ni-bilayer monolayer are - 3.24, - 2.53 and - 1.94 eV, respectively. The electronic band structures show metallic behavior for all the systems and each configurations of Fe, Co and Ni-atoms. While, the quantum ballistic conductances of these metallic systems are found to be higher for pentalayer than other layered systems. The density of states confirms the ferromagnetic behavior of monolayers and multilayers of Fe and Co having negative spin polarizations. We have also calculated frequency dependent complex dielectric function, electronic energy loss spectrum and reflectance spectrum of monolayer to pentalayer metallic systems. The ferromagnetic material shows different permittivity tensor (ɛ), which is due to high spin magnetic moment for n-layered Fe and Co two-dimensional (2D) nanolayers. The theoretical investigation suggests that the electronic, magnetic and optical properties of 3d-transition metal nanolayers offers great promise for their use in spintronics nanodevices and magneto-optical nanodevices applications.

Spin polarized and density modulated phases in symmetric electron-electron and electron-hole bilayers.

PubMed

Kumar, Krishan; Moudgil, R K

2012-10-17

We have studied symmetric electron-electron and electron-hole bilayers to explore the stable homogeneous spin phase and the feasibility of inhomogeneous charge-/spin-density ground states. The former is resolved by comparing the ground-state energies in states of different spin polarizations, while the latter is resolved by searching for a divergence in the wavevector-dependent static charge/spin susceptibility. For this endeavour, we have used the dielectric approach within the self-consistent mean-field theory of Singwi et al. We find that the inter-layer interactions tend to change an abrupt spin-polarization transition of an isolated layer into a nearly gradual one, even though the partially spin-polarized phases are not clearly stable within the accuracy of our calculation. The transition density is seen to decrease with a reduction in layer spacing, implying a suppression of spin polarization by inter-layer interactions. Indeed, the suppression shows up distinctly in the spin susceptibility computed from the spin-polarization dependence of the ground-state energy. However, below a critical layer spacing, the unpolarized liquid becomes unstable against a charge-density-wave (CDW) ground state at a density preceding full spin polarization, with the transition density for the CDW state increasing on further reduction in the layer spacing. Due to attractive e-h correlations, the CDW state is found to be more pronounced in the e-h bilayer. On the other hand, the static spin susceptibility diverges only in the long-wavelength limit, which simply represents a transition to the homogeneous spin-polarized phase.

Magnetic moment enhancement and spin polarization switch of the manganese phthalocyanine molecule on an IrMn(100) surface

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sun, X.; National Institute for Materials Science, 1-2-1 Sengen, Tsukuba 305-0047; Wang, B.

2014-07-21

The geometric, electronic, and magnetic structures of a manganese phthalocyanine (MnPc) molecule on an antiferromagnetic IrMn(100) surface are studied by density functional theory calculations. Two kinds of orientation of the adsorbed MnPc molecule are predicted to coexist due to molecular self-assembly on the surface—a top-site geometry with the Mn–N bonds aligned along the 〈100〉 direction, and a hollow-site orientation in which the Mn–N bonds are parallel to the 〈110〉 direction. The MnPc molecule is antiferromagnetically coupled to the substrate at the top site with a slight reduction in the magnetic moment of the Mn atom of the MnPc molecule (Mn{submore » mol}). In contrast, the magnetic moment of the Mn{sub mol} is enhanced to 4.28 μB at the hollow site, a value larger than that in the free MnPc molecule (3.51 μB). Molecular distortion induced by adsorption is revealed to be responsible for the enhancement of the magnetic moment. Furthermore, the spin polarization of the Mn{sub mol} atom at around the Fermi level is found to change from negative to positive through an elongation of the Mn–N bonds of the MnPc. We propose that a reversible switch of the low/high magnetic moment and negative/positive spin polarization might be realized through some mechanical engineering methods.« less

Two-Component Noncollinear Time-Dependent Spin Density Functional Theory for Excited State Calculations.

PubMed

Egidi, Franco; Sun, Shichao; Goings, Joshua J; Scalmani, Giovanni; Frisch, Michael J; Li, Xiaosong

2017-06-13

We present a linear response formalism for the description of the electronic excitations of a noncollinear reference defined via Kohn-Sham spin density functional methods. A set of auxiliary variables, defined using the density and noncollinear magnetization density vector, allows the generalization of spin density functional kernels commonly used in collinear DFT to noncollinear cases, including local density, GGA, meta-GGA and hybrid functionals. Working equations and derivations of functional second derivatives with respect to the noncollinear density, required in the linear response noncollinear TDDFT formalism, are presented in this work. This formalism takes all components of the spin magnetization into account independent of the type of reference state (open or closed shell). As a result, the method introduced here is able to afford a nonzero local xc torque on the spin magnetization while still satisfying the zero-torque theorem globally. The formalism is applied to a few test cases using the variational exact-two-component reference including spin-orbit coupling to illustrate the capabilities of the method.

Enhancing coherence in molecular spin qubits via atomic clock transitions

NASA Astrophysics Data System (ADS)

Shiddiq, Muhandis; Komijani, Dorsa; Duan, Yan; Gaita-Ariño, Alejandro; Coronado, Eugenio; Hill, Stephen

2016-03-01

Quantum computing is an emerging area within the information sciences revolving around the concept of quantum bits (qubits). A major obstacle is the extreme fragility of these qubits due to interactions with their environment that destroy their quantumness. This phenomenon, known as decoherence, is of fundamental interest. There are many competing candidates for qubits, including superconducting circuits, quantum optical cavities, ultracold atoms and spin qubits, and each has its strengths and weaknesses. When dealing with spin qubits, the strongest source of decoherence is the magnetic dipolar interaction. To minimize it, spins are typically diluted in a diamagnetic matrix. For example, this dilution can be taken to the extreme of a single phosphorus atom in silicon, whereas in molecular matrices a typical ratio is one magnetic molecule per 10,000 matrix molecules. However, there is a fundamental contradiction between reducing decoherence by dilution and allowing quantum operations via the interaction between spin qubits. To resolve this contradiction, the design and engineering of quantum hardware can benefit from a ‘bottom-up’ approach whereby the electronic structure of magnetic molecules is chemically tailored to give the desired physical behaviour. Here we present a way of enhancing coherence in solid-state molecular spin qubits without resorting to extreme dilution. It is based on the design of molecular structures with crystal field ground states possessing large tunnelling gaps that give rise to optimal operating points, or atomic clock transitions, at which the quantum spin dynamics become protected against dipolar decoherence. This approach is illustrated with a holmium molecular nanomagnet in which long coherence times (up to 8.4 microseconds at 5 kelvin) are obtained at unusually high concentrations. This finding opens new avenues for quantum computing based on molecular spin qubits.

Coherent storage of temporally multimode light using a spin-wave atomic frequency comb memory

NASA Astrophysics Data System (ADS)

Gündoǧan, M.; Mazzera, M.; Ledingham, P. M.; Cristiani, M.; de Riedmatten, H.

2013-04-01

We report on the coherent and multi-temporal mode storage of light using the full atomic frequency comb memory scheme. The scheme involves the transfer of optical atomic excitations in Pr3+:Y2SiO5 to spin waves in hyperfine levels using strong single-frequency transfer pulses. Using this scheme, a total of five temporal modes are stored and recalled on-demand from the memory. The coherence of the storage and retrieval is characterized using a time-bin interference measurement resulting in visibilities higher than 80%, independent of the storage time. This coherent and multimode spin-wave memory is promising as a quantum memory for light.

Unitary n -designs via random quenches in atomic Hubbard and spin models: Application to the measurement of Rényi entropies

NASA Astrophysics Data System (ADS)

Vermersch, B.; Elben, A.; Dalmonte, M.; Cirac, J. I.; Zoller, P.

2018-02-01

We present a general framework for the generation of random unitaries based on random quenches in atomic Hubbard and spin models, forming approximate unitary n -designs, and their application to the measurement of Rényi entropies. We generalize our protocol presented in Elben et al. [Phys. Rev. Lett. 120, 050406 (2018), 10.1103/PhysRevLett.120.050406] to a broad class of atomic and spin-lattice models. We further present an in-depth numerical and analytical study of experimental imperfections, including the effect of decoherence and statistical errors, and discuss connections of our approach with many-body quantum chaos.

Simulating Chiral Magnetic and Separation Effects with Spin-Orbit Coupled Atomic Gases

PubMed Central

Huang, Xu-Guang

2016-01-01

The chiral magnetic and chiral separation effects—quantum-anomaly-induced electric current and chiral current along an external magnetic field in parity-odd quark-gluon plasma—have received intense studies in the community of heavy-ion collision physics. We show that analogous effects occur in rotating trapped Fermi gases with Weyl-Zeeman spin-orbit coupling where the rotation plays the role of an external magnetic field. These effects can induce a mass quadrupole in the atomic cloud along the rotation axis which may be tested in future experiments. Our results suggest that the spin-orbit coupled atomic gases are potential simulators of the chiral magnetic and separation effects. PMID:26868084

Rashba spin-orbit coupling for neutral atoms

NASA Astrophysics Data System (ADS)

Campbell, Daniel; Juzeliūnas, Gediminas; Spielman, Ian

2011-05-01

We theoretically describe a new class of atom-laser coupling schemes which lead to effective spin-orbit coupled Hamiltonians for ultra-cold neutral atoms. By properly setting the optical phases, a pair of degenerate spin states emerge as the lowest energy states in the spectrum, and are thus immune to collisionally induced decay. These schemes use N cyclically coupled ground or metastable internal states but we will specialize to the four-level case for this talk. Time permitting, we will describe a possible implementation of this scheme for 87Rb that adds a controllable Dresselhaus component to the effective Hamiltonian in a natural way. NSF through PFC at JQI, ARO with funds from Atomtronics MURI and DARPA OLE, STREP NAMEQUAM.

Intrinsic Magnetic Flux of the Electron's Orbital and Spin Motion

NASA Astrophysics Data System (ADS)

Wan, K. K.; Saglam, M.

2006-06-01

In analogy with the fact that there are magnetic moments associated respectively with the electron's orbital and spin motion in an atom we present several analyses on a proposal to introduce a concept of intrinsic magnetic flux associated with the electron's orbital and spin motion. It would be interesting to test or to demonstrate Faraday's and Lenz's laws of electromagnetic induction arising directly from the flux change due to transition of states in an atom and to examine applications of this concept of intrinsic flux.

Spin-hall-active platinum thin films grown via atomic layer deposition

NASA Astrophysics Data System (ADS)

Schlitz, Richard; Amusan, Akinwumi Abimbola; Lammel, Michaela; Schlicht, Stefanie; Tynell, Tommi; Bachmann, Julien; Woltersdorf, Georg; Nielsch, Kornelius; Goennenwein, Sebastian T. B.; Thomas, Andy

2018-06-01

We study the magnetoresistance of yttrium iron garnet/Pt heterostructures in which the Pt layer was grown via atomic layer deposition (ALD). Magnetotransport experiments in three orthogonal rotation planes reveal the hallmark features of spin Hall magnetoresistance. To estimate the spin transport parameters, we compare the magnitude of the magnetoresistance in samples with different Pt thicknesses. We check the spin Hall angle and the spin diffusion length of the ALD Pt layers against the values reported for high-quality sputter-deposited Pt films. The spin diffusion length of 1.5 nm agrees well with that of platinum thin films reported in the literature, whereas the spin Hall magnetoresistance Δ ρ / ρ = 2.2 × 10 - 5 is approximately a factor of 20 smaller compared to that of our sputter-deposited films. Our results demonstrate that ALD allows fabricating spin-Hall-active Pt films of suitable quality for use in spin transport structures. This work provides the basis to establish conformal ALD coatings for arbitrary surface geometries with spin-Hall-active metals and could lead to 3D spintronic devices in the future.

Spin relaxation in graphene nanoribbons in the presence of substrate surface roughness

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chaghazardi, Zahra; Faez, Rahim; Touski, Shoeib Babaee

2016-08-07

In this work, spin transport in corrugated armchair graphene nanoribbons (AGNRs) is studied. We survey combined effects of spin-orbit interaction and surface roughness, employing the non-equilibrium Green's function formalism and multi-orbitals tight-binding model. Rough substrate surfaces have been statistically generated and the hopping parameters are modulated based on the bending and distance of corrugated carbon atoms. The effects of surface roughness parameters, such as roughness amplitude and correlation length, on spin transport in AGNRs are studied. The increase of surface roughness amplitude results in the coupling of σ and π bands in neighboring atoms, leading to larger spin flipping ratemore » and therefore reduction of the spin-polarization, whereas a longer correlation length makes AGNR surface smoother and increases spin-polarization. Moreover, spin diffusion length of carriers is extracted and its dependency on the roughness parameters is investigated. In agreement with experimental data, the spin diffusion length for various substrate ranges between 2 and 340 μm. Our results indicate the importance of surface roughness on spin-transport in graphene.« less

Tunable spin-orbit coupling for ultracold atoms in two-dimensional optical lattices

NASA Astrophysics Data System (ADS)

Grusdt, Fabian; Li, Tracy; Bloch, Immanuel; Demler, Eugene

2017-06-01

Spin-orbit coupling (SOC) is at the heart of many exotic band structures and can give rise to many-body states with topological order. Here we present a general scheme based on a combination of microwave driving and lattice shaking for the realization of two-dimensional SOC with ultracold atoms in systems with inversion symmetry. We show that the strengths of Rashba and Dresselhaus SOC can be independently tuned in a spin-dependent square lattice. More generally, our method can be used to open gaps between different spin states without breaking time-reversal symmetry. We demonstrate that this allows for the realization of topological insulators with nontrivial spin textures closely related to the Kane-Mele model.

Synthetic Spin-Orbit and Light Field Coupling in Ultra-cold Quantum Gases

NASA Astrophysics Data System (ADS)

Dong, Lin

Ultra-cold quantum gases subjected to light-induced synthetic gauge potentials have become an emergent field of theoretical and experimental studies. Because of the novel application of two-photon Raman transitions, ultra-cold neutral atoms behave like charged particles in magnetic field. The Raman coupling naturally gives rise to an effective spin-orbit interaction which couples the atoms center-of-mass motion to its selected pseudo-spin degrees of freedom. Combined with unprecedented controllability of interactions, geometry, disorder strength, spectroscopy, and high resolution measurement of momentum distribution, etc., we are truly in an exciting era of fulfilling and going beyond Richard Feynman's vision. of realizing quantum simulators to better understand the quantum mechanical nature of the universe, manifested immensely in the ultra-cold regimes. In this dissertation, we present a collection of theoretical progresses made by the doctoral candidate and his colleagues and collaborators. From the past few years of work, we mainly address three aspects of the synthetic spin-orbit and light field induced coupling in ultracold quantum gases: a) The ground-state physics of singleparticle system, two-body bound states, and many-body systems, all of which are subjected to spin-orbit coupling originated from synthetic gauge potentials; b) The symmetry breaking, topological phase transition and quench dynamics, which are conveniently offered by the realized experimental setup; c) The proposal and implications of light field induced dynamical spin-orbit coupling for atoms inside optical cavity. Our work represents an important advancement of theoretical understanding to the active research frontier of ultra-cold atom physics with spin-orbit coupling.

Relativistic force field: parametric computations of proton-proton coupling constants in (1)H NMR spectra.

PubMed

Kutateladze, Andrei G; Mukhina, Olga A

2014-09-05

Spin-spin coupling constants in (1)H NMR carry a wealth of structural information and offer a powerful tool for deciphering molecular structures. However, accurate ab initio or DFT calculations of spin-spin coupling constants have been very challenging and expensive. Scaling of (easy) Fermi contacts, fc, especially in the context of recent findings by Bally and Rablen (Bally, T.; Rablen, P. R. J. Org. Chem. 2011, 76, 4818), offers a framework for achieving practical evaluation of spin-spin coupling constants. We report a faster and more precise parametrization approach utilizing a new basis set for hydrogen atoms optimized in conjunction with (i) inexpensive B3LYP/6-31G(d) molecular geometries, (ii) inexpensive 4-31G basis set for carbon atoms in fc calculations, and (iii) individual parametrization for different atom types/hybridizations, not unlike a force field in molecular mechanics, but designed for the fc's. With the training set of 608 experimental constants we achieved rmsd <0.19 Hz. The methodology performs very well as we illustrate with a set of complex organic natural products, including strychnine (rmsd 0.19 Hz), morphine (rmsd 0.24 Hz), etc. This precision is achieved with much shorter computational times: accurate spin-spin coupling constants for the two conformers of strychnine were computed in parallel on two 16-core nodes of a Linux cluster within 10 min.

Oxygen deficiency induced deterioration in microstructure and magnetic properties at Y{sub 3}Fe{sub 5}O{sub 12}/Pt interface

DOE Office of Scientific and Technical Information (OSTI.GOV)

Song, Dongsheng; Zhu, Jing, E-mail: jzhu@mail.tsinghua.edu.cn; Ma, Li

2015-07-27

Transport efficiency of pure spin current across the ferromagnetic films adjacent with a nonmagnetic metal is strongly dependent on the spin mixing conductance, which is very sensitive to atomic-level interface conditions. Here, by the means of advanced electron microscopy techniques, atomic structure, electronic structure, and magnetic properties at Y{sub 3}Fe{sub 5}O{sub 12} (YIG)/Pt interface are detailed characterized to correlate the microstructure and magnetic properties with interfacial transport properties. It is found that the order-disorder structure transformation at the interface is accompanied with oxygen deficiency, thus the reduced iron valence and the break of magnetic atom-O-magnetic atom bridges, which is responsiblemore » for superexchange interaction and magnetic order. It is also found that the magnetic moment of interfacial iron ions is decreased. The disorder interfacial layer with suppressed magnetism finally contributes to the declined spin transport efficiency. Our results provide the knowledge to control and manipulate the interfacial structure and properties in order to obtain higher spin transport efficiency.« less

``Loose spins'' in Fe/Cu/Fe(001) structures

NASA Astrophysics Data System (ADS)

Heinrich, B.; Celinski, Z.; Liao, L. X.; From, M.; Cochran, J. F.

1994-05-01

Slonczewski recently proposed a model for the exchange coupling between ferromagnetic layers separated by a nonferromagnetic spacer based on the concept of ``loose spins.'' ``Loose spins'' contribute to the total exchange energy. We have studied the role of ``loose spins'' in bcc Fe/Cu/Fe(001) structures. bcc Fe/Cu/Fe(001) trilayers deposited at room temperature were investigated extensively in our previous studies. In our ``loose spin'' studies, the Fe was added inside the Cu interlayer. Several structures were atomically engineered in order to test the behavior of ``loose spins:'' One additional atomic layer of an (Fe+Cu) alloy were located in appropriate positions in a Cu spacer. The bilinear and biquadratic exchange coupling in the above structures was quantitatively studied with FMR in the temperature range 77-370 K and with MOKE at RT.

In situ triaxial magnetic field compensation for the spin-exchange-relaxation-free atomic magnetometer.

PubMed

Fang, Jiancheng; Qin, Jie

2012-10-01

The spin-exchange-relaxation-free (SERF) atomic magnetometer is an ultra-high sensitivity magnetometer, but it must be operated in a magnetic field with strength less than about 10 nT. Magnetic field compensation is an effective way to shield the magnetic field, and this paper demonstrates an in situ triaxial magnetic field compensation system for operating the SERF atomic magnetometer. The proposed hardware is based on optical pumping, which uses some part of the SERF atomic magnetometer itself, and the compensation method is implemented by analyzing the dynamics of the atomic spin. The experimental setup for this compensation system is described, and with this configuration, a residual magnetic field of strength less than 2 nT (±0.38 nT in the x axis, ±0.43 nT in the y axis, and ±1.62 nT in the z axis) has been achieved after compensation. The SERF atomic magnetometer was then used to verify that the residual triaxial magnetic fields were coincident with what were achieved by the compensation system.

Atomic-Scale Engineering of Abrupt Interface for Direct Spin Contact of Ferromagnetic Semiconductor with Silicon

PubMed Central

Averyanov, Dmitry V.; Karateeva, Christina G.; Karateev, Igor A.; Tokmachev, Andrey M.; Vasiliev, Alexander L.; Zolotarev, Sergey I.; Likhachev, Igor A.; Storchak, Vyacheslav G.

2016-01-01

Control and manipulation of the spin of conduction electrons in industrial semiconductors such as silicon are suggested as an operating principle for a new generation of spintronic devices. Coherent injection of spin-polarized carriers into Si is a key to this novel technology. It is contingent on our ability to engineer flawless interfaces of Si with a spin injector to prevent spin-flip scattering. The unique properties of the ferromagnetic semiconductor EuO make it a prospective spin injector into silicon. Recent advances in the epitaxial integration of EuO with Si bring the manufacturing of a direct spin contact within reach. Here we employ transmission electron microscopy to study the interface EuO/Si with atomic-scale resolution. We report techniques for interface control on a submonolayer scale through surface reconstruction. Thus we prevent formation of alien phases and imperfections detrimental to spin injection. This development opens a new avenue for semiconductor spintronics. PMID:26957146

Acetylene chain reaction on hydrogenated boron nitride monolayers: a density functional theory study.

PubMed

Ponce-Pérez, R; Cocoletzi, Gregorio H; Takeuchi, Noboru

2017-11-28

Spin-polarized first-principles total-energy calculations have been performed to investigate the possible chain reaction of acetylene molecules mediated by hydrogen abstraction on hydrogenated hexagonal boron nitride monolayers. Calculations have been done within the periodic density functional theory (DFT), employing the PBE exchange correlation potential, with van der Waals corrections (vdW-DF). Reactions at two different sites have been considered: hydrogen vacancies on top of boron and on top of nitrogen atoms. As previously calculated, at the intermediate state of the reaction, when the acetylene molecule is attached to the surface, the adsorption energy is of the order of -0.82 eV and -0.20 eV (measured with respect to the energy of the non interacting molecule-substrate system) for adsorption on top of boron and nitrogen atoms, respectively. After the hydrogen abstraction takes place, the system gains additional energy, resulting in adsorption energies of -1.52 eV and -1.30 eV, respectively. These results suggest that the chain reaction is energetically favorable. The calculated minimum energy path (MEP) for hydrogen abstraction shows very small energy barriers of the order of 5 meV and 22 meV for the reaction on top of boron and nitrogen atoms, respectively. Finally, the density of states (DOS) evolution study helps to understand the chain reaction mechanism. Graphical abstract Acetylene chain reaction on hydrogenated boron nitride monolayers.

Formation of a Spin Texture in a Quantum Gas Coupled to a Cavity

NASA Astrophysics Data System (ADS)

Landini, M.; Dogra, N.; Kroeger, K.; Hruby, L.; Donner, T.; Esslinger, T.

2018-06-01

We observe cavity mediated spin-dependent interactions in an off-resonantly driven multilevel atomic Bose-Einstein condensate that is strongly coupled to an optical cavity. Applying a driving field with adjustable polarization, we identify the roles of the scalar and the vectorial components of the atomic polarizability tensor for single and multicomponent condensates. Beyond a critical strength of the vectorial coupling, we infer the formation of a spin texture in a condensate of two internal states from the analysis of the cavity output field. Our work provides perspectives for global dynamical gauge fields and self-consistently spin-orbit coupled gases.

Rashba spin-orbit coupling and orbital chirality in magnetic bilayers

NASA Astrophysics Data System (ADS)

Lee, Hyun-Woo

2013-03-01

The phenomenon of the Rashba spin-orbit coupling is examined theoretically for an ultrathin magnetic layer in contact with a non-magnetic heavy metal layer. From first-principles calculation, large Rashba parameter of order 1 eV .Å is obtained, which is strong enough to generate large spin transfer torque of spin-orbit coupling origin. Large Rashba parameter is attributed to the orbital mixing of 3 d magnetic atoms and non-magnetic heavy elements with significant atomic spin-orbit coupling. Interestingly the magnitude and sign of the parameter vary from energy bands to bands, which we attribute to band-specific chiral ordering of orbital angular momentum. Through a simple tight-binding model analysis, we demonstrate that d-orbital hybridization allowed by the breaking of structural inversion symmetry generates band-specific chiral ordering of orbital angular momentum, which combines with atomic spin-orbit coupling to give rise to band-specific Rashba parameter. The band-dependence of the Rashba parameter is discussed in connection with recent experiments and we argue that the dependence may be utilized to enhance device application potentials. This work is supported by NRF grant (2010-0008529, 2011-0015631, 2010-0014109, 2011-0030789).

Cold and warm atomic gas around the Perseus molecular cloud. I. Basic properties

DOE Office of Scientific and Technical Information (OSTI.GOV)

Stanimirović, Snežana; Murray, Claire E.; Miller, Jesse

2014-10-01

Using the Arecibo Observatory, we have obtained neutral hydrogen (HI) absorption and emission spectral pairs in the direction of 26 background radio continuum sources in the vicinity of the Perseus molecular cloud. Strong absorption lines were detected in all cases, allowing us to estimate spin temperature (T{sub s} ) and optical depth for 107 individual Gaussian components along these lines of sight. Basic properties of individual H I clouds (spin temperature, optical depth, and the column density of the cold and warm neutral medium (CNM and WNM), respectively) in and around Perseus are very similar to those found for randommore » interstellar lines of sight sampled by the Millennium H I survey. This suggests that the neutral gas found in and around molecular clouds is not atypical. However, lines of sight in the vicinity of Perseus have, on average, a higher total H I column density and the CNM fraction, suggesting an enhanced amount of cold H I relative to an average interstellar field. Our estimated optical depth and spin temperature are in stark contrast with the recent attempt at using Planck data to estimate properties of the optically thick H I. Only ∼15% of lines of sight in our study have a column density weighted average spin temperature lower than 50 K, in comparison with ≳ 85% of Planck's sky coverage. The observed CNM fraction is inversely proportional to the optical depth weighted average spin temperature, in excellent agreement with the recent numerical simulations by Kim et al. While the CNM fraction is, on average, higher around Perseus relative to a random interstellar field, it is generally low, between 10%-50%. This suggests that extended WNM envelopes around molecular clouds and/or significant mixing of CNM and WNM throughout molecular clouds are present and should be considered in the models of molecule and star formation. Our detailed comparison of H I absorption with CO emission spectra shows that only 3 of the 26 directions are clear candidates for probing the CO-dark gas as they have N(H I)>10{sup 21} cm{sup –2} yet no detectable CO emission.« less

Room temperature spin diffusion in (110) GaAs/AlGaAs quantum wells

PubMed Central

2011-01-01

Transient spin grating experiments are used to investigate the electron spin diffusion in intrinsic (110) GaAs/AlGaAs multiple quantum well at room temperature. The measured spin diffusion length of optically excited electrons is about 4 μm at low spin density. Increasing the carrier density yields both a decrease of the spin relaxation time and the spin diffusion coefficient Ds. PMID:21711662

Dispersion interactions between neighboring Bi atoms in (BiH3 )2 and Te(BiR2 )2.

PubMed

Haack, Rebekka; Schulz, Stephan; Jansen, Georg

2018-03-13

Triggered by the observation of a short Bi⋯Bi distance and a BiTeBi bond angle of only 86.6° in the crystal structure of bis(diethylbismuthanyl)tellurane quantum chemical computations on interactions between neighboring Bi atoms in Te(BiR 2 ) 2 molecules (R = H, Me, Et) and in (BiH 3 ) 2 were undertaken. Bi⋯Bi distances atoms were found to significantly shorten upon inclusion of the d shells of the heavy metal atoms into the electron correlation treatment, and it was confirmed that interaction energies from spin component-scaled second-order Møller-Plesset theory (SCS-MP2) agree well with coupled-cluster singles and doubles theory including perturbative triples (CCSD(T)). Density functional theory-based symmetry-adapted perturbation theory (DFT-SAPT) was used to study the anisotropy of the interplay of dispersion attraction and steric repulsion between the Bi atoms. Finally, geometries and relative stabilities of syn-syn and syn-anti conformers of Te(BiR 2 ) 2 (R = H, Me, Et) and interconversion barriers between them were computed. © 2018 Wiley Periodicals, Inc. © 2018 Wiley Periodicals, Inc.

First-principles investigation of graphitic carbon nitride monolayer with embedded Fe atom

NASA Astrophysics Data System (ADS)

Abdullahi, Yusuf Zuntu; Yoon, Tiem Leong; Halim, Mohd Mahadi; Hashim, Md. Roslan; Lim, Thong Leng

2018-01-01

Density-functional theory (DFT) calculations with spin-polarized generalized gradient approximation and Hubbard U correction are carried out to investigate the mechanical, structural, electronic and magnetic properties of graphitic heptazine with embedded Fe atom under bi-axial tensile strain and applied perpendicular electric field. It was found that the binding energy of heptazine with embedded Fe atom system decreases as larger tensile strain is applied, while it increases as larger electric field strength is applied. Our calculations also predict a band gap at a peak value of 5% tensile strain but at expense of the structural stability of the system. The band gap open up at 5% tensile strain is due to distortion in the structure caused by the repulsive effect in the cavity between the lone pairs of the edge nitrogen atoms and dxy /dx2 -y2 orbital of Fe atom, forcing the unoccupied pz- orbital is forced to shift toward higher energy. The electronic and magnetic properties of the heptazine with embedded Fe system under perpendicular electric field up to a peak value of 8 V/nm is also well preserved despite an obvious buckled structure. Such properties are desirable for diluted magnetic semiconductors, spintronics, and sensing devices.

Electronic transport in gadolinium atomic-size contacts

NASA Astrophysics Data System (ADS)

Olivera, B.; Salgado, C.; Lado, J. L.; Karimi, A.; Henkel, V.; Scheer, E.; Fernández-Rossier, J.; Palacios, J. J.; Untiedt, C.

2017-02-01

We report on the fabrication, transport measurements, and density functional theory (DFT) calculations of atomic-size contacts made of gadolinium (Gd). Gd is known to have local moments mainly associated with f electrons. These coexist with itinerant s and d bands that account for its metallic character. Here we explore whether and how the local moments influence electronic transport properties at the atomic scale. Using both scanning tunneling microscope and lithographic mechanically controllable break junction techniques under cryogenic conditions, we study the conductance of Gd when only few atoms form the junction between bulk electrodes made of the very same material. Thousands of measurements show that Gd has an average lowest conductance, attributed to single-atom contact, below 2/e2 h . Our DFT calculations for monostrand chains anticipate that the f bands are fully spin polarized and insulating and that the conduction may be dominated by s , p , and d bands. We also analyze the electronic transport for model nanocontacts using the nonequilibrium Green's function formalism in combination with DFT. We obtain an overall good agreement with the experimental results for zero bias and show that the contribution to the electronic transport from the f channels is negligible and that from the d channels is marginal.

One-atom-layer 4×4 compound in (Tl, Pb)/Si(111) system

NASA Astrophysics Data System (ADS)

Mihalyuk, A. N.; Hsing, C. R.; Wei, C. M.; Gruznev, D. V.; Bondarenko, L. V.; Tupchaya, A. Y.; Zotov, A. V.; Saranin, A. A.

2017-03-01

An ordered 4×4-periodicity 2D compound has been found in the (Tl, Pb)/Si(111) system and its composition, structure and electronic properties have been characterized using low-energy electron diffraction, scanning tunneling microscopy observations and density-functional-theory calculations. The compound has been concluded to contain 9 Tl atoms and 12 Pb atoms per 4×4 unit cell, i.e., 0.56 ML of Tl and 0.75 ML of Pb. Structural model was proposed for the 4×4-(Tl, Pb) compound where building blocks are a hexagonal array of 12 Pb atoms, a triangular array of 6 Tl atoms and a Tl trimer. The proposed structure has a C3 symmetry and occurs in the two equivalent orientations. The electron band structure of the compound contains two metallic spin-split surface-state bands. Bearing in mind the advanced properties of the known √{ 3 } ×√{ 3 } 2D compound in the same (Tl, Pb)/Si(111) system (i.e., combination of giant Rashba effect and superconductivity), the found 4×4-(Tl, Pb) compound is believed to be a promising object for exploration of its superconductive properties.

Non-equilibrium Transport in Carbon based Adsorbate Systems

NASA Astrophysics Data System (ADS)

Fürst, Joachim; Brandbyge, Mads; Stokbro, Kurt; Jauho, Antti-Pekka

2007-03-01

We have used the Atomistix Tool Kit(ATK) and TranSIESTA[1] packages to investigate adsorption of iron atoms on a graphene sheet. The technique of both codes is based on density functional theory using local basis sets[2], and non-equilibrium Green's functions (NEGF) to calculate the charge distribution under external bias. Spin dependent electronic structure calculations are performed for different iron coverages. These reveal adsorption site dependent charge transfer from iron to graphene leading to screening effects. Transport calculations show spin dependent scattering of the transmission which is analysed obtaining the transmission eigenchannels for each spin type. The phenomena of electromigration of iron in these systems at finite bias will be discussed, estimating the so-called wind force from the reflection[3]. [1] M. Brandbyge, J.-L. Mozos, P. Ordejon, J. Taylor, and K. Stokbro. Physical Review B (Condensed Matter and Materials Physics), 65(16):165401/11-7, 2002. [2] Jose M. Soler, Emilio Artacho, Julian D. Gale, Alberto Garcia, Javier Junquera, Pablo Ordejon, and Daniel Sanchez-Portal. Journal of Physics Condensed Matter, 14(11):2745-2779, 2002. [3] Sorbello. Theory of electromigration. Solid State Physics, 1997.

Cd{sub 0.9375}Mn{sub 0.0625}S diluted magnetic semiconductor: A DFT study

DOE Office of Scientific and Technical Information (OSTI.GOV)

Rani, Anita; Kaur, Kulwinder; Kumar, Ranjan, E-mail: ranianita64@gmail.com

We studied the spin polarized electronic band structures and magnetic properties of the diluted magnetic semiconductor Cd{sub 1-x}Mn{sub x}S in Zinc Blende phase (B3) with 0.0625 Mn by using ab initio method. The calculations were performed by using Density Functional Theory as implemented in the Spanish Initiative for Electronic Simulations with Thousands of Atoms code using local density approximation (LDA). Calculated electronic band structures and magnetic properties of Cd{sub 1-x}Mn{sub x}S are discussed in terms of contribution of Mn 3d{sup 5} 4s{sup 2}, Cd 4d{sup 10} 5s{sup 2}, S 3s{sup 2} 3p{sup 4} orbitals. The total magnetic moment is foundmore » to be 5.00 µb for Cd{sub 1−x}Mn{sub x}S at x=0.0625. This value indicate that Mn atom adds no hole carrier to the perfect CdS crystal. We found that Mn doped systems are ferromagnetic. Calculated results are in good agreement with previous studies.« less

Electronic and magnetic properties of transition metal doped graphyne

NASA Astrophysics Data System (ADS)

Gangan, Abhijeet Sadashiv; Yadav, Asha S.; Chakraborty, Brahmananda; Ramaniah, Lavanya M.

2017-05-01

We have theoretically investigated the interaction of few 3d (V,Mn) and 4d (Y,Zr) transition metals with the γ-graphyne structure using the spin-polarized density functional theory for its potentials application in Hydrogen storage, spintronics and nano-electronics. By doping different TMs we have observed that the system can be either metallic(Y), semi-conducting or half metallic. The system for Y and Zr doped graphyne becomes non-magnetic while V and Mn doped graphyne have a magnetic moments of l μB and 3 μB respectively From bader charge analysis it is seen that there is a charge transfer from the TM atom to the graphyne. Zr and Y have a net charge transfer of 2.15e and 1.73e respectively. Charge density analysis also shows the polarization on the carbon skeleton which becomes larger as the charge transfer for the TM atom increases. Thus we see Y and Zr are better candidates for hydrogen storage devices since they are non-magnetic and have less d electrons which is ideal for kubas-type interactions between hydrogen molecule and TM.

Magnetic and Electric Transverse Spin Density of Spatially Confined Light

NASA Astrophysics Data System (ADS)

Neugebauer, Martin; Eismann, Jörg S.; Bauer, Thomas; Banzer, Peter

2018-04-01

When a beam of light is laterally confined, its field distribution can exhibit points where the local magnetic and electric field vectors spin in a plane containing the propagation direction of the electromagnetic wave. The phenomenon indicates the presence of a nonzero transverse spin density. Here, we experimentally investigate this transverse spin density of both magnetic and electric fields, occurring in highly confined structured fields of light. Our scheme relies on the utilization of a high-refractive-index nanoparticle as a local field probe, exhibiting magnetic and electric dipole resonances in the visible spectral range. Because of the directional emission of dipole moments that spin around an axis parallel to a nearby dielectric interface, such a probe particle is capable of locally sensing the magnetic and electric transverse spin density of a tightly focused beam impinging under normal incidence with respect to said interface. We exploit the achieved experimental results to emphasize the difference between magnetic and electric transverse spin densities.

Nuclear spin-spin coupling in a van der Waals-bonded system: xenon dimer.

PubMed

Vaara, Juha; Hanni, Matti; Jokisaari, Jukka

2013-03-14

Nuclear spin-spin coupling over van der Waals bond has recently been observed via the frequency shift of solute protons in a solution containing optically hyperpolarized (129)Xe nuclei. We carry out a first-principles computational study of the prototypic van der Waals-bonded xenon dimer, where the spin-spin coupling between two magnetically non-equivalent isotopes, J((129)Xe - (131)Xe), is observable. We use relativistic theory at the four-component Dirac-Hartree-Fock and Dirac-density-functional theory levels using novel completeness-optimized Gaussian basis sets and choosing the functional based on a comparison with correlated ab initio methods at the nonrelativistic level. J-coupling curves are provided at different levels of theory as functions of the internuclear distance in the xenon dimer, demonstrating cross-coupling effects between relativity and electron correlation for this property. Calculations on small Xe clusters are used to estimate the importance of many-atom effects on J((129)Xe - (131)Xe). Possibilities of observing J((129)Xe - (131)Xe) in liquid xenon are critically examined, based on molecular dynamics simulation. A simplistic spherical model is set up for the xenon dimer confined in a cavity, such as in microporous materials. It is shown that the on the average shorter internuclear distance enforced by the confinement increases the magnitude of the coupling as compared to the bulk liquid case, rendering J((129)Xe - (131)Xe) in a cavity a feasible target for experimental investigation.

First-order symmetry-adapted perturbation theory for multiplet splittings.

PubMed

Patkowski, Konrad; Żuchowski, Piotr S; Smith, Daniel G A

2018-04-28

We present a symmetry-adapted perturbation theory (SAPT) for the interaction of two high-spin open-shell molecules (described by their restricted open-shell Hartree-Fock determinants) resulting in low-spin states of the complex. The previously available SAPT formalisms, except for some system-specific studies for few-electron complexes, were restricted to the high-spin state of the interacting system. Thus, the new approach provides, for the first time, a SAPT-based estimate of the splittings between different spin states of the complex. We have derived and implemented the lowest-order SAPT term responsible for these splittings, that is, the first-order exchange energy. We show that within the so-called S 2 approximation commonly used in SAPT (neglecting effects that vanish as fourth or higher powers of intermolecular overlap integrals), the first-order exchange energies for all multiplets are linear combinations of two matrix elements: a diagonal exchange term that determines the spin-averaged effect and a spin-flip term responsible for the splittings between the states. The numerical factors in this linear combination are determined solely by the Clebsch-Gordan coefficients: accordingly, the S 2 approximation implies a Heisenberg Hamiltonian picture with a single coupling strength parameter determining all the splittings. The new approach is cast into both molecular-orbital and atomic-orbital expressions: the latter enable an efficient density-fitted implementation. We test the newly developed formalism on several open-shell complexes ranging from diatomic systems (Li⋯H, Mn⋯Mn, …) to the phenalenyl dimer.

First-order symmetry-adapted perturbation theory for multiplet splittings

NASA Astrophysics Data System (ADS)

Patkowski, Konrad; Żuchowski, Piotr S.; Smith, Daniel G. A.

2018-04-01

We present a symmetry-adapted perturbation theory (SAPT) for the interaction of two high-spin open-shell molecules (described by their restricted open-shell Hartree-Fock determinants) resulting in low-spin states of the complex. The previously available SAPT formalisms, except for some system-specific studies for few-electron complexes, were restricted to the high-spin state of the interacting system. Thus, the new approach provides, for the first time, a SAPT-based estimate of the splittings between different spin states of the complex. We have derived and implemented the lowest-order SAPT term responsible for these splittings, that is, the first-order exchange energy. We show that within the so-called S2 approximation commonly used in SAPT (neglecting effects that vanish as fourth or higher powers of intermolecular overlap integrals), the first-order exchange energies for all multiplets are linear combinations of two matrix elements: a diagonal exchange term that determines the spin-averaged effect and a spin-flip term responsible for the splittings between the states. The numerical factors in this linear combination are determined solely by the Clebsch-Gordan coefficients: accordingly, the S2 approximation implies a Heisenberg Hamiltonian picture with a single coupling strength parameter determining all the splittings. The new approach is cast into both molecular-orbital and atomic-orbital expressions: the latter enable an efficient density-fitted implementation. We test the newly developed formalism on several open-shell complexes ranging from diatomic systems (Li⋯H, Mn⋯Mn, …) to the phenalenyl dimer.

Synchrotron Radiation Damage Mechanism of X-Ray Mask Membranes Irradiated in Helium Environment

NASA Astrophysics Data System (ADS)

Arakawa, Tomiyuki; Okuyama, Hiroshi; Okada, Koichi; Nagasawa, Hiroyuki; Syoki, Tsutomu; Yamaguchi, Yoh-ichi

1992-12-01

The mechanism of X-ray mask membrane displacement induced by synchrotron radiation (SR) has been discussed. Silicon nitride (SiN) and silicon carbide (SiC) membranes were irradiated by SR in a 1 atm helium ambient. SR-induced displacement for both membranes was 25-97 nm (σ). Oxygen concentration in both SiN and SiC was below 0.01 in O/Si atomic ratio. Although an increase in dangling bond density of SiN was observed, no remarkable increase in spin density was detected in SiC. Moreover, the most important finding was that thin oxides were grown on the membrane surface after SR irradiation. From these results, it is considered that the oxide growth on SiC membrane surfaces, and both the oxide growth and the increase of dangling bond density in SiN play an important role in the SR-induced displacement for the X-ray mask membranes.

Implementation of Two-Component Time-Dependent Density Functional Theory in TURBOMOLE.

PubMed

Kühn, Michael; Weigend, Florian

2013-12-10

We report the efficient implementation of a two-component time-dependent density functional theory proposed by Wang et al. (Wang, F.; Ziegler, T.; van Lenthe, E.; van Gisbergen, S.; Baerends, E. J. J. Chem. Phys. 2005, 122, 204103) that accounts for spin-orbit effects on excitations of closed-shell systems by employing a noncollinear exchange-correlation kernel. In contrast to the aforementioned implementation, our method is based on two-component effective core potentials as well as Gaussian-type basis functions. It is implemented in the TURBOMOLE program suite for functionals of the local density approximation and the generalized gradient approximation. Accuracy is assessed by comparison of two-component vertical excitation energies of heavy atoms and ions (Cd, Hg, Au(+)) and small molecules (I2, TlH) to other two- and four-component approaches. Efficiency is demonstrated by calculating the electronic spectrum of Au20.

Structural, electronic and magnetic properties of carbon doped boron nitride nanowire: Ab initio study

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jalilian, Jaafar, E-mail: JaafarJalilian@gmail.com; Kanjouri, Faramarz, E-mail: kanjouri@khu.ac.ir

2016-11-15

Using spin-polarized density functional theory calculations, we demonstrated that carbon doped boron nitride nanowire (C-doped BNNW) has diverse electronic and magnetic properties depending on position of carbon atoms and their percentages. Our results show that only when one carbon atom is situated on the edge of the nanowire, C-doped BNNW is transformed into half-metal. The calculated electronic structure of the C-doped BNNW suggests that doping carbon can induce localized edge states around the Fermi level, and the interaction among localized edge states leads to semiconductor to half-metal transition. Overall, the bond reconstruction causes of appearance of different electronic behavior suchmore » as semiconducting, half-metallicity, nonmagnetic metallic, and ferromagnetic metallic characters. The formation energy of the system shows that when a C atom is doped on surface boron site, system is more stable than the other positions of carbon impurity. Our calculations show that C-doped BNNW may offer unique opportunities for developing nanoscale spintronic materials.« less

Realisation of magnetically and atomically abrupt half-metal/semiconductor interface: Co2FeSi0.5Al0.5/Ge(111)

PubMed Central

Nedelkoski, Zlatko; Kuerbanjiang, Balati; Glover, Stephanie E.; Sanchez, Ana M.; Kepaptsoglou, Demie; Ghasemi, Arsham; Burrows, Christopher W.; Yamada, Shinya; Hamaya, Kohei; Ramasse, Quentin M.; Hasnip, Philip J.; Hase, Thomas; Bell, Gavin R.; Hirohata, Atsufumi; Lazarov, Vlado K.

2016-01-01

Halfmetal-semiconductor interfaces are crucial for hybrid spintronic devices. Atomically sharp interfaces with high spin polarisation are required for efficient spin injection. In this work we show that thin film of half-metallic full Heusler alloy Co2FeSi0.5Al0.5 with uniform thickness and B2 ordering can form structurally abrupt interface with Ge(111). Atomic resolution energy dispersive X-ray spectroscopy reveals that there is a small outdiffusion of Ge into specific atomic planes of the Co2FeSi0.5Al0.5 film, limited to a very narrow 1 nm interface region. First-principles calculations show that this selective outdiffusion along the Fe-Si/Al atomic planes does not change the magnetic moment of the film up to the very interface. Polarized neutron reflectivity, x-ray reflectivity and aberration-corrected electron microscopy confirm that this interface is both magnetically and structurally abrupt. Finally, using first-principles calculations we show that this experimentally realised interface structure, terminated by Co-Ge bonds, preserves the high spin polarization at the Co2FeSi0.5Al0.5/Ge interface, hence can be used as a model to study spin injection from half-metals into semiconductors. PMID:27869132

Optimally Squeezed Spin States

NASA Astrophysics Data System (ADS)

Rojo, Alberto

2004-03-01

We consider optimally spin-squeezed states that maximize the sensitivity of the Ramsey spectroscopy, and for which the signal to noise ratio scales as the number of particles N. Using the variational principle we prove that these states are eigensolutions of the Hamiltonian H(λ)=λ S_z^2-S_x, and that, for large N, the states become equivalent to the quadrature squeezed states of the harmonic oscillator. We present numerical results that illustrate the validity of the equivalence. We also present results of spin squeezing via atom-field interactions within the context of the Tavis-Cummings model. An ensemble of N two-level atoms interacts with a quantized cavity field. For all the atoms initially in their ground states, it is shown that spin squeezing of both the atoms and the field can be achieved provided the initial state of the cavity field has coherence between number states differing by 2. Most of the discussion is restricted to the case of a cavity field initially in a coherent state, but initial squeezed states for the field are also discussed. An analytic solution is found that is valid in the limit that the number of atoms is much greater than unity. References: A. G. Rojo, Phys. Rev A, 68, 013807 (2003); Claudiu Genes, P. R. Berman, and A. G. Rojo Phys. Rev. A 68, 043809 (2003).