Quasi-two-dimensional spin correlations in the triangular lattice bilayer spin glass LuCoGaO 4

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

Fritsch, Katharina; Ross, Kathyrn A.; Granroth, Garrett E.

Here we present a single-crystal time-of-flight neutron scattering study of the static and dynamic spin correlations in LuCoGaO 4, a quasi-two-dimensional dilute triangular lattice antiferromagnetic spin-glass material. This system is based on Co 2+ ions that are randomly distributed on triangular bilayers within the YbFe 2O 4 type, hexagonal crystal structure. Antiferromagnetic short-range two-dimensional correlations at wave vectors Q = (1/3,1/3, L) develop within the bilayers at temperatures as high as |Θ CW| ~100 K and extend over roughly five unit cells at temperatures below T g = 19 K. These two-dimensional static correlations are observed as diffuse rods ofmore » neutron scattering intensity along c * and display a continuous spin freezing process in their energy dependence. Aside from exhibiting these typical spin-glass characteristics, this insulating material reveals a novel gapped magnetic resonant spin excitation at ΔE ~12 meV localized around Q = (1 / 3, 1 / 3,L) . The temperature dependence of the spin gap associated with this two-dimensional excitation correlates with the evolution of the static correlations into the spin-glass state ground state. Lastly, we associate it with the effect of the staggered exchange field acting on the S eff = 1/2 Ising-like doublet of the Co 2+ moments.« less

Quasi-two-dimensional spin correlations in the triangular lattice bilayer spin glass LuCoGaO 4

DOE PAGES

Fritsch, Katharina; Ross, Kathyrn A.; Granroth, Garrett E.; ...

2017-09-13

Here we present a single-crystal time-of-flight neutron scattering study of the static and dynamic spin correlations in LuCoGaO 4, a quasi-two-dimensional dilute triangular lattice antiferromagnetic spin-glass material. This system is based on Co 2+ ions that are randomly distributed on triangular bilayers within the YbFe 2O 4 type, hexagonal crystal structure. Antiferromagnetic short-range two-dimensional correlations at wave vectors Q = (1/3,1/3, L) develop within the bilayers at temperatures as high as |Θ CW| ~100 K and extend over roughly five unit cells at temperatures below T g = 19 K. These two-dimensional static correlations are observed as diffuse rods ofmore » neutron scattering intensity along c * and display a continuous spin freezing process in their energy dependence. Aside from exhibiting these typical spin-glass characteristics, this insulating material reveals a novel gapped magnetic resonant spin excitation at ΔE ~12 meV localized around Q = (1 / 3, 1 / 3,L) . The temperature dependence of the spin gap associated with this two-dimensional excitation correlates with the evolution of the static correlations into the spin-glass state ground state. Lastly, we associate it with the effect of the staggered exchange field acting on the S eff = 1/2 Ising-like doublet of the Co 2+ moments.« less

Continuous excitations of the triangular-lattice quantum spin liquid YbMgGaO 4

DOE PAGES

Paddison, Joseph A. M.; Daum, Marcus; Dun, Zhiling; ...

2016-12-05

A quantum spin liquid (QSL) is an exotic state of matter in which electrons’ spins are quantum entangled over long distances, but do not show magnetic order in the zero-temperature limit. The observation of QSL states is a central aim of experimental physics, because they host collective excitations that transcend our knowledge of quantum matter; however, examples in real materials are scarce. We report neutron-scattering experiments on YbMgGaO 4, a QSL candidate in which Yb 3+ ions with effective spin-1/2 occupy a triangular lattice. Furthermore, our measurements reveal a continuum of magnetic excitations—the essential experimental hallmark of a QSL7—at verymore » low temperature (0.06 K). The origin of this peculiar excitation spectrum is a crucial question, because isotropic nearest-neighbour interactions do not yield a QSL ground state on the triangular lattice. In using measurements the field-polarized state, we identify antiferromagnetic next-nearest-neighbour interactions spin-space anisotropies and chemical disorder between the magnetic layers as key ingredients in YbMgGaO 4.« less

Spin and charge controlled by antisymmetric spin-orbit coupling in a triangular-triple-quantum-dot Kondo system

NASA Astrophysics Data System (ADS)

Koga, M.; Matsumoto, M.; Kusunose, H.

2018-05-01

We study a local antisymmetric spin-orbit (ASO) coupling effect on a triangular-triple-quantum-dot (TTQD) system as a theoretical proposal for a new application of the Kondo physics to nanoscale devices. The electric polarization induced by the Kondo effect is strongly correlated with the spin configurations and molecular orbital degrees of freedom in the TTQD. In particular, an abrupt sign reversal of the emergent electric polarization is associated with a quantum critical point in a magnetic field, which can also be controlled by the ASO coupling that changes the mixing weight of different orbital components in the TTQD ground state.

Competition between dynamic and structural disorder in a doped triangular antiferromagnet RbFe(MoO4)2

NASA Astrophysics Data System (ADS)

Smirnov, A. I.; Soldatov, T. A.; Petrenko, O. A.; Takata, A.; Kida, T.; Hagiwara, M.; Zhitomirsky, M. E.; Shapiro, A. Ya

2018-03-01

Magnetisation measurements and electron spin resonance (ESR) spectra of a doped quasi two dimensional (2D) antiferromagnet on a triangular lattice Rb1 ‑ x K x Fe(MoO4)2 reveal a crucial change of the ground state spin configuration and a disappearance of a characteristic 1/3-magnetisation plateau at x = 0.15. According to theory for triangular antiferromagnets with a weak random modulation of the exchange bonds, this is a result of the competition between the structural and dynamic disorders. The dynamic zero-point or thermal fluctuations are known to lift the degeneracy of the mean field ground state of a triangular antiferromagnet and cause the spin configuration to be the most collinear, while the static disorder provides another selection of the ground state, with the least collinear structure. Low-level doping (x ≤ 0.15) was found to decrease the Néel temperature and saturation field by only few percent, while the magnetisation plateau disappears completely and the spin configuration is drastically changed. ESR spectra confirm an impurity-induced change of the so-called Y-type structure to an inverted Y-structure for x = 0.15. For x = 0.075 the intermediate regime with the decrease of width and weakening of flattening of 1/3-plateau was found.

Symmetry-protected gapless Z2 spin liquids

NASA Astrophysics Data System (ADS)

Lu, Yuan-Ming

2018-03-01

Despite rapid progress in understanding gapped topological states, much less is known about gapless topological phases of matter, especially in strongly correlated electrons. In this work, we discuss a large class of robust gapless quantum spin liquids in frustrated magnets made of half-integer spins, which are described by gapless fermionic spinons coupled to dynamical Z2 gauge fields. Requiring U(1 ) spin conservation, time-reversal, and certain space-group symmetries, we show that certain spinon symmetry fractionalization class necessarily leads to a gapless spectrum. These gapless excitations are stable against any perturbations, as long as the required symmetries are preserved. Applying these gapless criteria to spin-1/2 systems on square, triangular, and kagome lattices, we show that all gapped symmetric Z2 spin liquids in Abrikosov-fermion representation can also be realized in Schwinger-boson representation. This leads to 64 gapped Z2 spin liquids on square lattice, and 8 gapped states on both kagome and triangular lattices.

Global phase diagram and quantum spin liquids in a spin- 1 2 triangular antiferromagnet

DOE PAGES

Gong, Shou-Shu; Zhu, Wei; Zhu, Jianxin; ...

2017-08-09

For this research, we study the spin-1/2 Heisenberg model on the triangular lattice with the nearest-neighbor J 1 > 0 , the next-nearest-neighobr J 2 > 0 Heisenberg interactions, and the additional scalar chiral interaction Jχ (more » $$\\vec{S}$$ i × $$\\vec{S}$$ j ) · $$\\vec{S}$$ k for the three spins in all the triangles using large-scale density matrix renormalization group calculation on cylinder geometry. With increasing J 2 (J 2 / J 1 ≤ 0.3 ) and Jχ (Jχ / J 1 ≤ 1.0 ) interactions, we establish a quantum phase diagram with the magnetically ordered 120°, stripe, and noncoplanar tetrahedral phase. In between these magnetic order phases, we find a chiral spin liquid (CSL) phase, which is identified as a ν = 1/2 bosonic fractional quantum Hall state with possible spontaneous rotational symmetry breaking. By switching on the chiral interaction, we find that the previously identified spin liquid in the J 1 - J 2 triangular model (0.08 ≲ J 2 / J 1 ≲ 0.15) shows a phase transition to the CSL phase at very small Jχ. We also compute the spin triplet gap in both spin liquid phases, and our finite-size results suggest a large gap in the odd topological sector but a small or vanishing gap in the even sector. Lastly, we discuss the implications of our results on the nature of the spin liquid phases.« less

Muon spin rotation study of spin dimers on a triangular lattice in Ba3 MRu2 O9

NASA Astrophysics Data System (ADS)

Ziat, Djamel; Verrier, Aimé; Quilliam, Jeffrey; Aczel, Adam; Sinclair, Ryan; Chen, Qiang; Zhou, Haidong

The family of hexagonal perovskites, Ba3 MA2 O9 has recently been proven to be fertile ground for the discovery of new, exotic magnetic phases, including several quantum spin liquid candidates. The 6H-perovskites can also accommodate spin dimers on a triangular lattice, as in the ruthenate materials Ba3MRu2O9. We will present measurements on materials containing M3 + (M = Y, La, Lu, In), which give rise to mixed valence Ru4.5 + ions wherein the orbital and charge degrees of freedom must also be considered. In particular, muon spin rotation (µSR) experiments, have allowed us to probe the nature of the magnetically ordered ground state of these materials at low temperatures.

Absence of Long-Range Order in a Triangular Spin System with Dipolar Interactions

NASA Astrophysics Data System (ADS)

Keleş, Ahmet; Zhao, Erhai

2018-05-01

The antiferromagnetic Heisenberg model on the triangular lattice is perhaps the best known example of frustrated magnets, but it orders at low temperatures. Recent density matrix renormalization group (DMRG) calculations find that the next nearest neighbor interaction J2 enhances the frustration, and it leads to a spin liquid for J2/J1∈(0.08 ,0.15 ). In addition, a DMRG study of a dipolar Heisenberg model with longer range interactions gives evidence for a spin liquid at a small dipole tilting angle θ ∈[0 ,1 0 ° ). In both cases, the putative spin liquid region appears to be small. Here, we show that for the triangular lattice dipolar Heisenberg model, a robust quantum paramagnetic phase exists in a surprisingly wide region, θ ∈[0 ,5 4 ° ) , for dipoles tilted along the lattice diagonal direction. We obtain the phase diagram of the model by functional renormalization group (RG), which treats all magnetic instabilities on equal footing. The quantum paramagnetic phase is characterized by a smooth continuous flow of vertex functions and spin susceptibility down to the lowest RG scale, in contrast to the apparent breakdown of RG flow in phases with stripe or spiral order. Our finding points to a promising direction to search for quantum spin liquids in ultracold dipolar molecules.

The triangular kagomé lattices revisited

NASA Astrophysics Data System (ADS)

Liu, Xiaoyun; Yan, Weigen

2013-11-01

The dimer problem, Ising spins and bond percolation on the triangular kagomé lattice have been studied extensively by physicists. In this paper, based on the fact the triangular kagomé lattice with toroidal boundary condition can be regarded as the line graph of 3.12.12 lattice with toroidal boundary condition, we derive the formulae of the number of spanning trees, the energy, and the Kirchhoff index of the triangular kagomé lattice with toroidal boundary condition.

Magnetic edge states in Aharonov-Bohm graphene quantum rings

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

Farghadan, R., E-mail: rfarghadan@kashanu.ac.ir; Heidari Semiromi, E.; Saffarzadeh, A.

2013-12-07

The effect of electron-electron interaction on the electronic structure of Aharonov-Bohm (AB) graphene quantum rings (GQRs) is explored theoretically using the single-band tight-binding Hamiltonian and the mean-field Hubbard model. The electronic states and magnetic properties of hexagonal, triangular, and circular GQRs with different sizes and zigzag edge terminations are studied. The results show that, although the AB oscillations in the all types of nanoring are affected by the interaction, the spin splitting in the AB oscillations strongly depends on the geometry and the size of graphene nanorings. We found that the total spin of hexagonal and circular rings is zeromore » and therefore, no spin splitting can be observed in the AB oscillations. However, the non-zero magnetization of the triangular rings breaks the degeneracy between spin-up and spin-down electrons, which produces spin-polarized AB oscillations.« less

Emergent properties of magnetic materials

NASA Astrophysics Data System (ADS)

Ratcliff, William Davis, II

In Tolstoy's War and Peace, history is presented as a tapestry spun from the daily interactions of large numbers of individuals. Even if one understands individuals, it is very difficult to predict history. Similarly, the interactions of large numbers of electrons give rise to properties that one would not initially guess from their microscopic interactions. During the course of my dissertation, I have explored emergent phenomena in a number of contexts. In ZnCr2O4, geometric frustration gives rise to a plethora of equivalent ground states. From these, a lower dimensional set of collinear spins on hexagons are selected to form the building blocks of the lattice. In MgTi2O4, quantum spins dimerize and form a unique chiral ordering pattern on the spinel lattice. Descending into two dimensions, differences in size and charge give rise to an ordering between triangular layers of magnetic and nonmagnetic ions. This triangular lattice allows for the possibility of observing the RVB spin liquid state, or perhaps a valence bond crystal and initial measurements are promising. Also, on the spinel lattice, ionic ordering gives rise to one dimensional chains with their own interesting physics. Finally, in the SrCoxTi1-x O3, system we find that upon reduction, tiny clusters of Co metal precipitate out and chemical inhomogeneity on the microscale may determine much of the physics. This has relevance to a number of recent claims of room temperature ferromagnism in dilute magnetic systems. In all of these systems, complex behavior emerges from well understood microscopic behavior. For me, this is the fascination of strongly correlated electronic systems.

Magnetic excitations in the spin-1/2 triangular-lattice antiferromagnet Cs 2CuBr 4

DOE PAGES

Zvyagin, S. A.; Ozerov, M.; Kamenskyi, D.; ...

2015-11-27

We present on high- field electron spin resonance (ESR) studies of magnetic excitations in the spin- 1/2 triangular-lattice antiferromagnet Cs 2CuBr 4. Frequency- field diagrams of ESR excitations are measured for different orientations of magnetic fields up to 25 T. We show that the substantial zero- field energy gap, Δ ≈ 9.5 K, observed in the low-temperature excitation spectrum of Cs 2CuBr 4 [Zvyagin et al:, Phys. Rev. Lett. 112, 077206 (2014)], is present well above T N. Noticeably, the transition into the long-range magnetically ordered phase does not significantly affect the size of the gap, suggesting that even belowmore » T N the high-energy spin dynamics in Cs 2CuBr 4 is determined by short-range-order spin correlations. The experimental data are compared with results of model spin-wave-theory calculations for spin-1/2 triangle-lattice antiferromagnet.« 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.

Half-metallic ferromagnetism in substitutionally doped boronitrene

NASA Astrophysics Data System (ADS)

Ukpong, A. M.; Chetty, N.

2012-11-01

We perform first-principles molecular dynamics simulations to investigate the magnetoelectronic response of substitutionally doped boronitrene to thermal excitation. We show that the local geometry, size, and edge termination of the substitutional complexes of boron, carbon, or nitrogen determine the thermodynamic stability of the monolayer. We find that hexagonal boron or triangular carbon clusters induce finite magnetic moments with 100% spin-polarized Fermi-level electrons in boronitrene. In such carbon substitutions, the spontaneous magnetic moment increases with the size of the embedded carbon cluster, and results in half-metallic ferrimagnetism above 750 K with a corresponding Curie point of 1250 K, above which the magnetization density vanishes. We predict an ultrahigh temperature half-metallic ferromagnetic phase in impurity-free boronitrene, when any three nearest-neighbor nitrogen atoms are substituted with boron, with unquenched magnetic moment up to its melting point.

First principles study of edge carboxylated graphene quantum dots

NASA Astrophysics Data System (ADS)

Abdelsalam, Hazem; Elhaes, Hanan; Ibrahim, Medhat A.

2018-05-01

The structure stability and electronic properties of edge carboxylated hexagonal and triangular graphene quantum dots are investigated using density functional theory. The calculated binding energies show that the hexagonal clusters with armchair edges have the highest stability among all the quantum dots. The binding energy of carboxylated graphene quantum dots increases by increasing the number of carboxyl groups. Our study shows that the total dipole moment significantly increases by adding COOH with the highest value observed in triangular clusters. The edge states in triangular graphene quantum dots with zigzag edges produce completely different energy spectrum from other dots: (a) the energy gap in triangular zigzag is very small as compared to other clusters and (b) the highest occupied molecular orbital is localized at the edges which is in contrast to other clusters where it is distributed over the cluster surface. The enhanced reactivity and the controllable energy gap by shape and edge termination make graphene quantum dots ideal for various nanodevice applications such as sensors. The infrared spectra are presented to confirm the stability of the quantum dots.

Magnetic and magnetocaloric properties of the exactly solvable mixed-spin Ising model on a decorated triangular lattice in a magnetic field

NASA Astrophysics Data System (ADS)

Gálisová, Lucia; Strečka, Jozef

2018-05-01

The ground state, zero-temperature magnetization process, critical behaviour and isothermal entropy change of the mixed-spin Ising model on a decorated triangular lattice in a magnetic field are exactly studied after performing the generalized decoration-iteration mapping transformation. It is shown that both the inverse and conventional magnetocaloric effect can be found near the absolute zero temperature. The former phenomenon can be found in a vicinity of the discontinuous phase transitions and their crossing points, while the latter one occurs in some paramagnetic phases due to a spin frustration to be present at zero magnetic field. The inverse magnetocaloric effect can also be detected slightly above continuous phase transitions following the power-law dependence | - ΔSisomin | ∝hn, where n depends basically on the ground-state spin ordering.

Tests of Predictions of the Algebraic Cluster Model: the Triangular D 3h Symmetry of 12C

NASA Astrophysics Data System (ADS)

Gai, Moshe

2016-07-01

A new theoretical approach to clustering in the frame of the Algebraic Cluster Model (ACM) has been developed. It predicts rotation-vibration structure with rotational band of an oblate equilateral triangular symmetric spinning top with a D 3h symmetry characterized by the sequence of states: 0+, 2+, 3-, 4±, 5- with a degenerate 4+ and 4- (parity doublet) states. Our measured new 2+ 2 in 12C allows the first study of rotation-vibration structure in 12C. The newly measured 5- state and 4- states fit very well the predicted ground state rotational band structure with the predicted sequence of states: 0+, 2+, 3-, 4±, 5- with almost degenerate 4+ and 4- (parity doublet) states. Such a D 3h symmetry is characteristic of triatomic molecules, but it is observed in the ground state rotational band of 12C for the first time in a nucleus. We discuss predictions of the ACM of other rotation-vibration bands in 12 C such as the (0+) Hoyle band and the (1-) bending mode with prediction of (“missing 3- and 4-”) states that may shed new light on clustering in 12C and light nuclei. In particular, the observation (or non observation) of the predicted (“missing”) states in the Hoyle band will allow us to conclude the geometrical arrangement of the three alpha particles composing the Hoyle state at 7.6542 MeV in 12C. We discuss proposed research programs at the Darmstadt S-DALINAC and at the newly constructed ELI-NP facility near Bucharest to test the predictions of the ACM in isotopes of carbon.

Magnetic Interaction in the Geometrically Frustrated Triangular LatticeAntiferromagnet CuFeO2

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

Ye, Feng; Fernandez-Baca, Jaime A; Fishman, Randy Scott

2007-01-01

The spin wave excitations of the geometrically frustrated triangular lattice antiferromagnet (TLA) CuFeO2 have been measured using high resolution inelastic neutron scattering. Antiferromagnetic interactions up to third nearest neighbors in the ab plane (J1, J2, J3, with J2=J1 0:44 and J3=J1 0:57), as well as out-of-plane coupling (Jz, with Jz=J1 0:29) are required to describe the spin wave dispersion relations, indicating a three dimensional character of the magnetic interactions. Two energy deeps in the spin wave dispersion occur at the incommensurate wavevectors associated with multiferroic phase, and can be interpreted as dynamic precursors to the magnetoelectric behavior in this system.

Ba9V3Se15: a novel compound with spin chains

NASA Astrophysics Data System (ADS)

Zhang, Jun; Liu, Min; Wang, Xiancheng; Zhao, Kan; Duan, Lei; Li, Wenmin; Zhao, Jianfa; Cao, Lipeng; Dai, Guangyang; Deng, Zheng; Feng, Shaomin; Zhang, Sijia; Liu, Qingqing; Yang, Yi-feng; Jin, Changqing

2018-05-01

In this work, a novel compound Ba9V3Se15 with one-dimensional (1D) spin chains was synthesized under high-pressure and high-temperature conditions. It was systematically characterized via structural, magnetic, thermodynamic and transport measurements. Ba9V3Se15 crystallizes into a hexagonal structure with a space group of P-6c2 (188) and the lattice constants of a  =  b  =  9.5745(7) Å and c  =  18.7814(4) Å. The crystal structure consists of face-sharing octahedral VSe6 chains along c axis, which are trimeric and arranged in a triangular lattice in ab-plane. Ba9V3Se15 is a semiconductor and undergoes complex magnetic transitions. In the zero-field-cooled (ZFC) process with magnetic field of 10 Oe, Ba9V3Se15 sequentially undergoes ferrimagnetic and spin cluster glass transition at 2.5 K and 3.3 K, respectively. When the magnetic field exceeds 50 Oe, only the ferrimagnetic transition can be observed. Above the transition temperature, the specific heat contains a significant magnetic contribution that is proportional to T 1/2. The calculation suggests that the nearest neighbor (NN) intra-chain antiferromagnetic exchange J 1 is much larger than the next nearest neighbor (NNN) intra-chain ferromagnetic exchange J 2. Therefore, Ba9V3Se15 can be regarded as an effective ferromagnetic chains with effective spin-1/2 by the formation of the V(2)(↓) V(1)(↑) V(2)(↓) cluster.

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.

Static and dynamical properties of the spin-1/2 equilateral triangular-lattice antiferromagnet Ba 3CoSb 2O 9

DOE PAGES

Ma, Jie; Kamiya, Yoshitomo; Hong, Tao; ...

2016-02-24

We present single-crystal neutron scattering measurements of the spin-1/2 equilateral triangular-lattice antiferromagnet Ba 3CoSb 2O 9. Besides confirming that the Co 2+ magnetic moments lie in the ab plane for zero magnetic field and then determining all the exchange parameters of the minimal quasi-2D spin Hamiltonian, we provide conclusive experimental evidence of magnon decay through observation of intrinsic line broadening. Through detailed comparisons with the linear and nonlinear spin-wave theories, we also point out that the large-S approximation, which is conventionally employed to predict magnon decay in noncollinear magnets, is inadequate to explain our experimental observation. Hence, our results callmore » for a new theoretical framework for describing excitation spectra in low-dimensional frustrated magnets under strong quantum effects.« less

One-dimensional magnetic fluctuations in the spin-2 triangular lattice alpha-NaMnO2.

PubMed

Stock, C; Chapon, L C; Adamopoulos, O; Lappas, A; Giot, M; Taylor, J W; Green, M A; Brown, C M; Radaelli, P G

2009-08-14

The S=2 anisotropic triangular lattice alpha-NaMnO2 is studied by neutron inelastic scattering. Antiferromagnetic order occurs at T< or =45 K with opening of a spin gap. The spectral weight of the magnetic dynamics above the gap (Delta approximately equal to 7.5 meV) has been analyzed by the single-mode approximation. Excellent agreement with the experiment is achieved when a dominant exchange interaction (|J|/k(B) approximately 73 K), along the monoclinic b axis and a sizable easy-axis magnetic anisotropy (|D|/k(B) approximately 3 K) are considered. Despite earlier suggestions for two-dimensional spin interactions, the dynamics illustrate strongly coupled antiferromagnetic S=2 chains and cancellation of the interchain exchange due to the lattice topology. alpha-NaMnO2 therefore represents a model system where the geometric frustration is resolved through the lowering of the dimensionality of the spin interactions.

Magnetic phase diagram and multiferroicity of Ba 3 MnNb 2 O 9 : A spin - 5 2 triangular lattice antiferromagnet with weak easy-axis anisotropy

DOE PAGES

Lee, M.; Choi, E. S.; Huang, X.; ...

2014-12-01

Here we have performed magnetic, electric, thermal and neutron powder diffraction (NPD) experiments as well as density functional theory (DFT) calculations on Ba 3MnNb 2 O 9. All results suggest that Ba 3MnNb 2 O 9 is a spin-5/2 triangular lattice antiferromagnet (TLAF) with weak easy-axis anisotropy. At zero field, we observed a narrow two-step transition at T N1 = 3.4 K and T N2 = 3.0 K. The neutron diffraction measurement and the DFT calculation indicate a 120 spin structure in ab plane with out-of-plane canting at low temperatures. With increasing magnetic field, the 120 spin structure evolves intomore » up-up-down (uud) and oblique phases showing successive magnetic phase transitions, which fits well to the theoretical prediction for the 2D Heisenberg TLAF with classical spins. Ultimately, multiferroicity is observed when the spins are not collinear but suppressed in the uud and oblique phases.« less

Spin-dependent excitation of plasma modes in non-neutral ion plasmas

NASA Astrophysics Data System (ADS)

Sawyer, Brian C.; Britton, Joe W.; Bollinger, John J.

2011-10-01

We report on a new technique for exciting and sensitively detecting plasma modes in small, cold non-neutral ion plasmas. The technique uses an optical dipole force generated from laser beams to excite plasma modes. By making the force spin- dependent (i.e. depend on the internal state of the atomic ion) very small mode excitations (<100 nm) can be detected through spin-motion entanglement. Even when the optical dipole force is homogeneous throughout the plasma, short wavelength modes on the order of the interparticle spacing can in principle be excited and detected through the spin dependence of the force. We use this technique to study the drumhead modes of single plane triangular arrays of a few hundred Be+ ions. Spin-dependent mode excitation is interesting in this system because it provides a means of engineering an Ising interaction on a 2-D triangular lattice. For the case of an anti-ferromagnetic interaction, this system exhibits spin frustration on a scale that is at present computationally intractable. Work supported by the DARPA OLE program and NIST.

Field-controlled ultrafast magnetization dynamics in two-dimensional nanoscale ferromagnetic antidot arrays

PubMed Central

De, Anulekha; Mondal, Sucheta; Sahoo, Sourav; Barman, Saswati; Otani, Yoshichika; Mitra, Rajib Kumar

2018-01-01

Ferromagnetic antidot arrays have emerged as a system of tremendous interest due to their interesting spin configuration and dynamics as well as their potential applications in magnetic storage, memory, logic, communications and sensing devices. Here, we report experimental and numerical investigation of ultrafast magnetization dynamics in a new type of antidot lattice in the form of triangular-shaped Ni80Fe20 antidots arranged in a hexagonal array. Time-resolved magneto-optical Kerr effect and micromagnetic simulations have been exploited to study the magnetization precession and spin-wave modes of the antidot lattice with varying lattice constant and in-plane orientation of the bias-magnetic field. A remarkable variation in the spin-wave modes with the orientation of in-plane bias magnetic field is found to be associated with the conversion of extended spin-wave modes to quantized ones and vice versa. The lattice constant also influences this variation in spin-wave spectra and spin-wave mode profiles. These observations are important for potential applications of the antidot lattices with triangular holes in future magnonic and spintronic devices. PMID:29719763

Dynamic hysteresis behaviors in the kinetic Ising system on triangular lattice

NASA Astrophysics Data System (ADS)

Kantar, Ersin; Ertaş, Mehmet

2018-04-01

We studied dynamic hysteresis behaviors of the spin-1 Blume-Capel (BC) model in a triangular lattice by means of the effective-field theory (EFT) with correlations and using Glauber-type stochastic dynamics. The effects of the exchange interaction (J), crystal field (D), temperature (T) and oscillating frequency (w) on the hysteresis behaviors of the BC model in a triangular lattice are investigated in detail. Results are compared with some other dynamic studies and quantitatively good agreement is found.

Chiral d -wave superconductivity in a triangular surface lattice mediated by long-range interaction

NASA Astrophysics Data System (ADS)

Cao, Xiaodong; Ayral, Thomas; Zhong, Zhicheng; Parcollet, Olivier; Manske, Dirk; Hansmann, Philipp

2018-04-01

Adatom systems on the Si(111) surface have recently attracted an increasing attention as strongly correlated systems with a rich phase diagram. We study these materials by a single band model on the triangular lattice, including 1 /r long-range interaction. Employing the recently proposed TRILEX method, we find an unconventional superconducting phase of chiral d -wave symmetry in hole-doped systems. Contrary to usual scenarios where charge and spin fluctuations are seen to compete, here the superconductivity is driven simultaneously by both charge and spin fluctuations and crucially relies on the presence of the long-range tail of the interaction. We provide an analysis of the relevant collective bosonic modes and predict how a cumulative charge and spin paring mechanism leads to superconductivity in doped silicon adatom materials.

133Cs-NMR Study on the Ground State of the Equilateral Triangular Spin Tube CsCrF4

NASA Astrophysics Data System (ADS)

Matsui, K.; Goto, T.; Manaka, H.; Miura, Y.

2018-03-01

We have investigated the hyperfine coupling between Cs and Cr on the S = 3/2 equilateral triangular spin tube CsCrF4, utilizing 133Cs-NMR. At paramagnetic state above 80 K, we have obtained spectra containing a single peak, which reflects the single crystallographic Cs site. From the temperature dependence of the peak shift and peak width, we evaluated effective values of the isotropic and the anisotropic part of hyperfine coupling. The latter was compared with the calculated dipole contribution. Using obtained parameters with assumed spin structure, we tried to reproduce the broadened spectrum in the ordered state at 2.0 K. The preliminary analysis shows the 120-degree structure does not accord with the observed spectra at the ordered state.

Competing spin fluctuations and trace of vortex dynamics in the two-dimensional triangular-lattice antiferromagnet AgCrS2

NASA Astrophysics Data System (ADS)

Gao, Wenshuai; Shi, Liran; Ouyang, Zhongwen; Xia, Zhengcai; Wang, Zhe; Liu, Bingjie; Li, Hexuan; Zou, Youming; Yu, Lu; Zhang, Lei; Pi, Li; Qu, Zhe; Zhang, Yuheng

2018-07-01

The spin dynamics of the two-dimensional triangular-lattice antiferromagnet AgCrS2 is investigated by electron spin resonance (ESR) spectroscopy. The g-factor is found to show an unusual non-monotonously temperature dependent behavior, which, along with the super-Curie behavior observed in the ESR intensity data, provides clear evidence for the competition between ferromagnetic and antiferromagnetic fluctuations at temperatures well above T N. On approaching the Néel temperature T N from above, the linewidth is found to diverge. Such a divergent behavior could be well described by the Kawamura–Miyashita model due to Z2 type magnetic vortex–antivortex pairing, which is consistent with the expectation for a 2D Heisenberg magnetic system.

Opening and closing of band gaps in magnonic waveguide by rotating the triangular antidots - A micromagnetic study

NASA Astrophysics Data System (ADS)

Vivek, T.; Bhoomeeswaran, H.; Sabareesan, P.

2018-05-01

Spin waves in ID periodic triangular array of antidots are encarved in a permalloy magnonic waveguide is investigated through micromagnetic simulation. The effect of the rotating array of antidots and in-plane rotation of the scattering centers on the band structure are investigated, to indicate new possibilities of fine tuning of spin-wave filter pass and stop bands. The results show that, the opening and closing of band gaps paves a way for band pass and stop filters on waveguide. From the results, the scattering center and strong spatial distribution field plays crucible role for controlling opening and closing bandgap width of ˜12 GHz for 0° rotation. We have obtained a single narrow bandgap of width 1GHz is obtained for 90° rotation of the antidot. Similarly, the tunability is achieved for desired microwave applications done by rotating triangular antidots with different orientation.

Thermodynamics of Ising spins on the triangular kagome lattice: Exact analytical method and Monte Carlo simulations

NASA Astrophysics Data System (ADS)

Loh, Y. L.; Yao, D. X.; Carlson, E. W.

2008-04-01

A new class of two-dimensional magnetic materials Cu9X2(cpa)6ṡxH2O ( cpa=2 -carboxypentonic acid; X=F,Cl,Br ) was recently fabricated in which Cu sites form a triangular kagome lattice (TKL). As the simplest model of geometric frustration in such a system, we study the thermodynamics of Ising spins on the TKL using exact analytic method as well as Monte Carlo simulations. We present the free energy, internal energy, specific heat, entropy, sublattice magnetizations, and susceptibility. We describe the rich phase diagram of the model as a function of coupling constants, temperature, and applied magnetic field. For frustrated interactions in the absence of applied field, the ground state is a spin liquid phase with residual entropy per spin s0/kB=(1)/(9)ln72≈0.4752… . In weak applied field, the system maps to the dimer model on a honeycomb lattice, with residual entropy 0.0359 per spin and quasi-long-range order with power-law spin-spin correlations that should be detectable by neutron scattering. The power-law correlations become exponential at finite temperatures, but the correlation length may still be long.

Thermal Entanglement in XXZ Heisenberg Model for Coupled Spin-Half and Spin-One Triangular Cell

NASA Astrophysics Data System (ADS)

Najarbashi, Ghader; Balazadeh, Leila; Tavana, Ali

2018-01-01

In this paper, we investigate the thermal entanglement of two-spin subsystems in an ensemble of coupled spin-half and spin-one triangular cells, (1/2, 1/2, 1/2), (1/2, 1, 1/2), (1, 1/2, 1) and (1, 1, 1) with the XXZ anisotropic Heisenberg model subjected to an external homogeneous magnetic field. We adopt the generalized concurrence as the measure of entanglement which is a good indicator of the thermal entanglement and the critical points in the mixed higher dimensional spin systems. We observe that in the near vicinity of the absolute zero, the concurrence measure is symmetric with respect to zero magnetic field and changes abruptly from a non-null to null value for a critical magnetic field that can be signature of a quantum phase transition at finite temperature. The analysis of concurrence versus temperature shows that there exists a critical temperature, that depends on the type of the interaction, i.e. ferromagnetic or antiferromagnetic, the anisotropy parameter and the strength of the magnetic field. Results show that the pairwise thermal entanglement depends on the third spin which affects the maximum value of the concurrence at absolute zero and at quantum critical points.

Control of the permeability loss-peak frequency of Ni81Fe19 thin films through laser ablation of triangular and square cluster geometries

NASA Technical Reports Server (NTRS)

Grimes, C. A.; Lumpp, J. K.

2000-01-01

Laser ablation arrays of triangular and square shaped clusters, comprised of 23 micrometers diam circular holes, are defined upon 100 nm thick Ni81Fe19 films used to control the rf permeability spectra. Cluster-to-cluster spacing is varied from 200 to 600 micrometers. For each geometry it is found that the loss peak frequency and permeability magnitude shift lower, in a step-wise fashion, at a cluster-to-cluster spacing between 275 and 300 micrometers. The nonlinear shift in the behavior of the permeability spectra correlates with a dramatic increase in domain wall density. c2000 American Institute of Physics.

Anisotropic anomalous Hall effect in triangular itinerant ferromagnet Fe3GeTe2

NASA Astrophysics Data System (ADS)

Wang, Yihao; Xian, Cong; Wang, Jian; Liu, Bingjie; Ling, Langsheng; Zhang, Lei; Cao, Liang; Qu, Zhe; Xiong, Yimin

2017-10-01

Magnetic frustrated materials are of great interest for their novel spin-dependent transport properties. We report an anisotropic anomalous Hall effect in the triangular itinerant ferromagnet Fe3GeTe2 . When the current flows along the a b plane, Fe3GeTe2 exhibits the conventional anomalous Hall effect below the Curie temperature Tc, which can be depicted by Karplus-Luttinger theory. On the other hand, the topological Hall effect shows up below Tc with current along the c axis. The enhancement of Hall resistivity can be attributed to the chiral effect during the spin-flop process.

Fabrication of a Highly Sensitive Single Aligned TiO2 and Gold Nanoparticle Embedded TiO2 Nano-Fiber Gas Sensor.

PubMed

Nikfarjam, Alireza; Hosseini, Seyedsina; Salehifar, Nahideh

2017-05-10

In this research, a single-aligned nanofiber of pure TiO 2 and gold nanoparticle (GNP)-TiO 2 were fabricated using a novel electro-spinning procedure equipped with secondary electrostatic fields on highly sharp triangular and rectangular electrodes provided for gas sensing applications. The sol used for spinning nanofiber consisted of titanium tetraisopropoxide (C 12 H 28 O 4 Ti), acetic acid (CH 3 COOH), ethanol (C 2 H 5 OH), polyvinylpyrrolidone (PVP), and gold nanoparticle solution. FE-SEM, TEM, and XRD were used to characterize the single nanofiber. In triangular electrodes, the electrostatic voltage for aligning single nanofiber between electrodes depends on the angle tip of the electrode, which was around 1.4-2.1, 2-2.9, and 3.2-4.1 kV for 30°, 45°, and 60°, respectively. However, by changing the shape of the electrodes to rectangular samples and by increasing distance between electrodes from 100 to 200 μm, electro-spinning applied voltage decreased. Response of pure TiO 2 single nanofiber sensor was measured for 30-200 ppb carbon monoxide gas. The triangular sample revealed better response and lower threshold than the rectangular sample. Adding appropriate amounts of GNP decreased the operating temperature and increased the responses. CO concentration threshold for the pure TiO 2 and GNP-TiO 2 triangular samples was about 5 ppb and 700 ppt, respectively.

Magnetic field tunable dielectric dispersion in successive field-induced magnetic phases of the geometrically frustrated magnet CuFeO2 up to 28 T

NASA Astrophysics Data System (ADS)

Tamatsukuri, H.; Mitsuda, S.; Hiroura, K.; Nakajima, T.; Fujihala, M.; Yamano, M.; Toshioka, Y.; Kaneko, C.; Takehana, K.; Imanaka, Y.; Terada, N.; Kitazawa, H.

2018-06-01

We find magnetic-field-dependent dielectric dispersions specific to successive field-induced magnetic phases of a geometrically frustrated magnet CuFeO2 up to 28 T. The dielectric dispersions in the three field-induced collinear-commensurate magnetic phases are well described by the superposition of Debye-type relaxations, and the number of contributions to the Debye-type dispersions differs in these phases. In contrast, the dielectric dispersions in the noncollinear-incommensurate phase, known as a spin-driven ferroelectric phase, cannot be simply described by the Debye-type relaxations. In addition, we find that the temperature dependence of the Debye relaxation frequencies follows the Arrhenius law, and that the activation energies derived from the Arrhenius equation also depend on the magnetic field. Considering the magnetostriction effect in combination with elongation/contraction of spins resulting from the application of a magnetic field, we show that the number of Debye relaxation components is equivalent to the number of states of local Fe3O clusters determined by oxygen displacement within a triangular Fe lattice. Based on this correspondence, we propose a possible explanation that excess charges resulting from a lack of stoichiometry hop over the double-well potentials within each local Fe3O cluster, like small polarons.

Magnetic Behavior of a Dy8 Molecular Nanomagnet

NASA Astrophysics Data System (ADS)

Zhang, Qing; Sarachik, Myriam; Baker, Michael; Chen, Yizhang; Kent, Andrew; Stamatatos, Theocharis

2015-03-01

As part of a study of quantum tunneling in a newly synthesized family of dysprosium-based molecular magnets that exhibit a chiral spin structure, we report initial investigations of the magnetic response of a Dy8 cluster with the formula (Et4N)4[Dy8O(nd)8(NO3)10(H2O)2] .2MeCN. The molecular complex contains triangular arrangements of exchange coupled Dy(III) ions. The compound forms an approximate snub-square Archimedean lattice unit. The measured magnetization of this network of four triangles suggests the presence of multiple spin chiral vortexes. Single crystal susceptibility and magnetization measurements indicate the presence of a hard-axis direction and an easy plane. These principal orientations have been investigated in magnetic fields up to 5 Tesla for temperatures between 1.8 and 100 K using a SQUID-based Quantum Design MPMS magnetometer. Complex easy plane magnetic hysteresis loops emerge at lower temperatures measured using Hall probe magnetometry at sub 1 K temperatures. The analysis of these measurements will be discussed and compared with results of theoretical calculations. Work supported by ARO W911NF-13-1-1025 (CCNY), NSF-DMR-1309202 (NYU); the synthesis of the Dy8 cluster was supported by NSERC (Discovery grant to Th.C.S.).

Spin Structures and Phase Diagrams of Extended Spatially Completely Anisotropic Triangular Lattice Antiferromagnets

NASA Astrophysics Data System (ADS)

Sakakida, Keishiro; Shimahara, Hiroshi

2017-12-01

Motivated by recently discovered organic antiferromagnets, we examine an extended triangular lattice that consists of two types of triangles of bonds with exchange coupling constants Jℓ and J'ℓ (ℓ= 1, 2, and 3), respectively. The simplified system with Jℓ = J'ℓ > 0 is the spatially completely anisotropic triangular lattice (SCATL) antiferromagnet examined previously. The extended system, which we call an extended SCATL (ESCATL), has two different spatial anisotropy parameters J3/J2 and J'3/J'2 when J1 = J'1 is assumed. We derive classical phase diagrams and spin structures. It is found that the ESCATL antiferromagnet exhibits two up-up-down-down (uudd) phases when the imbalance of the anisotropy parameters is significant, in addition to the three Néel phases that occur in the SCATL. When the model parameters vary, these collinear phases are continuously connected by the spiral-spin phase. Using the available model parameters for the organic compounds λ-(BETS)2XCl4 (X = Fe and Ga), we examine the stabilities of the spin structures of the independent π-electron system, which is considered to primarily sustain the magnetic order, where BETS represents bis(ethylenedithio)tetraselenafulvalene. It is found that one of the uudd phases has an energy close to the ground-state energy for λ-(BETS)2FeCl4. We discuss the relevance of the magnetic anion FeCl4 and the quantum fluctuation to the magnetism of these compounds. When J'3 = 0, the system is reduced to a trellis lattice antiferromagnet. The system exhibits a stripe spiral-spin phase, which comprises one-dimensional spiral-spin states stacked alternately.

2D Heisenberg Triangular Antiferromagnet in Ba3CoSb2O9

NASA Astrophysics Data System (ADS)

Biffin, Alun; Demmel, Franz; Walker, Helen; Hayward, Michael; Coldea, Radu

We present inelastic neutron scattering (INS) experiments on the triangular antiferromagnet (TAF) Ba3CoSb2O9. High energy INS measurements allowed the crystal field levels of Co2+ ions to be resolved, and subsequently the terms relevant to its single ion Hamiltonian to be derived with the conclusion that the ions have a Jeff = 1 / 2 doublet as their groundstate with relatively weak local trigonal distortion of CoO6 octahedra. The result is a system which is a rare realisation of the canonical spin 1/2 Heisenberg TAF. Following this, low energy, high-resolution INS experiments have been performed which reveal the spin wave excitations emanating from the 120° ordered phase below TN = 3 . 8 K. However, as will be seen, linear spin wave calculations are not sufficient to describe all the features of the data, and these anomalies hint at quantum dynamics beyond linear spin wave theory within this realisation of the canonical S=1/2 TAF system.

Bold Diagrammatic Monte Carlo Method Applied to Fermionized Frustrated Spins

NASA Astrophysics Data System (ADS)

Kulagin, S. A.; Prokof'ev, N.; Starykh, O. A.; Svistunov, B.; Varney, C. N.

2013-02-01

We demonstrate, by considering the triangular lattice spin-1/2 Heisenberg model, that Monte Carlo sampling of skeleton Feynman diagrams within the fermionization framework offers a universal first-principles tool for strongly correlated lattice quantum systems. We observe the fermionic sign blessing—cancellation of higher order diagrams leading to a finite convergence radius of the series. We calculate the magnetic susceptibility of the triangular-lattice quantum antiferromagnet in the correlated paramagnet regime and reveal a surprisingly accurate microscopic correspondence with its classical counterpart at all accessible temperatures. The extrapolation of the observed relation to zero temperature suggests the absence of the magnetic order in the ground state. We critically examine the implications of this unusual scenario.

Multiferroicity in the generic easy-plane triangular lattice antiferromagnet RbFe(MoO4)2

NASA Astrophysics Data System (ADS)

White, J. S.; Niedermayer, Ch.; Gasparovic, G.; Broholm, C.; Park, J. M. S.; Shapiro, A. Ya.; Demianets, L. A.; Kenzelmann, M.

2013-08-01

RbFe(MoO4)2 is a quasi-two-dimensional (quasi-2D) triangular lattice antiferromagnet (TLA) that displays a zero-field magnetically driven multiferroic phase with a chiral spin structure. By inelastic neutron scattering, we determine quantitatively the spin Hamiltonian. We show that the easy-plane anisotropy is nearly 1/3 of the dominant spin exchange, making RbFe(MoO4)2 an excellent system for studying the physics of the model 2D easy-plane TLA. Our measurements demonstrate magnetic-field-induced fluctuations in this material to stabilize the generic finite-field phases of the 2D XY TLA. We further explain how Dzyaloshinskii-Moriya interactions can generate ferroelectricity only in the zero-field phase. Our conclusion is that multiferroicity in RbFe(MoO4)2, and its absence at high fields, results from the generic properties of the 2D XY TLA.

Antiferromagnetic Ordering in Quasi-Triangular Localized Spin System, β'-Et2Me2P[Pd(dmit)2]2, Studied by 13C NMR

NASA Astrophysics Data System (ADS)

Otsuka, Kei; Iikubo, Hideaki; Kogure, Takayuki; Takano, Yoshiki; Hiraki, Ko-ichi; Takahashi, Toshihiro; Cui, Hengbo; Kato, Reizo

2014-05-01

We performed 13C NMR measurements of a selectively 13C isotope-labeled single-crystal sample of a frustrated spin system, β'-Et2Me2P[Pd(dmit)2]2. A long-range antiferromagnetic (AF) ordering below 17 K was confirmed by the observation of NMR spectrum broadening and well split resonance lines at lower temperatures. NMR spectra in the AF state can be well explained by a two sublattice model. From the analysis of the angular dependence of the NMR spectrum, we clarified the magnetic structure in the AF state, where the easy and hard axes are the crystallographic c*- and b-axes, respectively, and the effective localized moments are quite small, ˜0.28 μB/dimer. This suggests a strong quantum fluctuation effect due to magnetic frustrations in a quasi-triangular spin-1/2 system.

Magnetic Correlations in the Triangular Antiferromagnet TbInO3

NASA Astrophysics Data System (ADS)

Sala, Gabriele; Clark, Lucy; Maharaj, Dalini; Stone, Matthew B.; Knight, Kevin S.; Cheong, Sang-Wook; Gaulin, Bruce D.

TbInO3 crystallizes with a hexagonal P63 cm structure in which layers of edge-sharing triangles of magnetic Tb3+ ions are separated by non-magnetic [InO5]7- units. TbInO3, therefore, realizes an excellent opportunity to explore the behavior of a two-dimensional magnetic triangular lattice, a canonical model of geometric frustration. Here we present our study of a polycrystalline sample of TbInO3. Our high resolution powder neutron diffraction data (HRPD, ISIS) of TbInO3 confirm that the triangular layers of Tb3+ remain undistorted to at least 0 . 46 K. Magnetic susceptibility data follow Curie-Weiss behavior over a wide range of T with θ = - 17 . 19 (3) K indicating the dominance of antiferromagnetic correlations. The susceptibility data also show an absence of conventional long-range spin order down to at least 0 . 55 K, reflecting the frustrated nature of TbInO3. Elastic magnetic diffuse neutron scattering (SEQUOIA, SNS) is observed below ~ 15 K, due to the presence of static two-dimensional spin correlations. The spectrum of crystal field excitations in TbInO3 appears to have an exotic form due to the existence of two crystallographically distinct Tb3+ sites and leads to a strong Ising anisotropy of the spin symmetry.

Itinerant fermions on a triangular lattice: Unconventional magnetism and other ordered states

NASA Astrophysics Data System (ADS)

Ye, Mengxing; Chubukov, Andrey V.

2018-06-01

We consider a system of 2D fermions on a triangular lattice with well separated electron and hole pockets of similar sizes, centered at certain high-symmetry points in the Brillouin zone. We first analyze Stoner-type spin-density-wave (SDW) magnetism. We show that SDW order is degenerate at the mean-field level. Beyond mean-field, the degeneracy is lifted and is either 120∘ "triangular" order (same as for localized spins), or a collinear order with antiferromagnetic spin arrangement on two-thirds of sites, and nonmagnetic on the rest of sites. We also study a time-reversal symmetric directional spin bond order, which emerges when some interactions are repulsive and some are attractive. We show that this order is also degenerate at a mean-field level, but beyond mean-field the degeneracy is again lifted. We next consider the evolution of a magnetic order in a magnetic field starting from an SDW state in zero field. We show that a field gives rise to a canting of an SDW spin configuration. In addition, it necessarily triggers the directional bond order, which, we argue, is linearly coupled to the SDW order in a finite field. We derive the corresponding term in the free energy. Finally, we consider the interplay between an SDW order and superconductivity and charge order. For this, we analyze the flow of the couplings within parquet renormalization group (pRG) scheme. We show that magnetism wins if all interactions are repulsive and there is little energy space for pRG to develop. However, if system parameters are such that pRG runs over a wide range of energies, the system may develop either superconductivity or an unconventional charge order, which breaks time-reversal symmetry.

Frustrated spin- 1 2 molecular magnetism in the mixed-valence antiferromagnets Ba 3 M Ru 2 O 9 ( M = In , Y, Lu)

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

Ziat, D.; Aczel, Adam A.; Sinclair, R.

We have performed magnetic susceptibility, heat capacity, muon spin relaxation, and neutron-scattering measurements on three members of the family Ba 3MRu 2O 9, where M=In, Y, and Lu. These systems consist of mixed-valence Ru dimers on a triangular lattice with antiferromagnetic interdimer exchange. Although previous work has argued that charge order within the dimers or intradimer double exchange plays an important role in determining the magnetic properties, our results suggest that the dimers are better described as molecular units due to significant orbital hybridization, resulting in one spin-1/2 moment distributed equally over the two Ru sites. These molecular building blocksmore » form a frustrated, quasi-two-dimensional triangular lattice. Our zero- and longitudinal-field μSR results indicate that the molecular moments develop a collective, static magnetic ground state, with oscillations of the zero-field muon spin polarization indicative of long-range magnetic order in the Lu sample. In conclusion, the static magnetism is much more disordered in the Y and In samples, but they do not appear to be conventional spin glasses.« less

Frustrated spin- 1 2 molecular magnetism in the mixed-valence antiferromagnets Ba 3 M Ru 2 O 9 ( M = In , Y, Lu)

DOE PAGES

Ziat, D.; Aczel, Adam A.; Sinclair, R.; ...

2017-05-22

We have performed magnetic susceptibility, heat capacity, muon spin relaxation, and neutron-scattering measurements on three members of the family Ba 3MRu 2O 9, where M=In, Y, and Lu. These systems consist of mixed-valence Ru dimers on a triangular lattice with antiferromagnetic interdimer exchange. Although previous work has argued that charge order within the dimers or intradimer double exchange plays an important role in determining the magnetic properties, our results suggest that the dimers are better described as molecular units due to significant orbital hybridization, resulting in one spin-1/2 moment distributed equally over the two Ru sites. These molecular building blocksmore » form a frustrated, quasi-two-dimensional triangular lattice. Our zero- and longitudinal-field μSR results indicate that the molecular moments develop a collective, static magnetic ground state, with oscillations of the zero-field muon spin polarization indicative of long-range magnetic order in the Lu sample. In conclusion, the static magnetism is much more disordered in the Y and In samples, but they do not appear to be conventional spin glasses.« less

Field-Induced Magnetic Phase Transitions in a Triangular Lattice Antiferromagnet CuFeO 2 up to 14.5 T

NASA Astrophysics Data System (ADS)

Mitsuda, Setsuo; Mase, Motoshi; Prokes, K.; Kitazawa, Hideaki; Katori, H.

2000-11-01

Neutron diffraction studies on a frustrated triangular lattice antiferromagnet (TLA) CuFeO2 have been performed under an applied magnetic field up to 14.5 T. The first-field-induced state was found to be not the commensurate 5-sublattice (↑↑↑↓↓) magnetic state but rather an incommensurate complex helical state reflecting the Heisenberg spin character of orbital singlet Fe3+ magnetic ions. In contrast, the second-field-induced state was found to be the 5-sublattice (↑↑↑↓↓) magnetic state predicted by the two-dimensional (2D) Ising spin TLA model with competing exchange interactions up to the 3rd neighbors.

New symmetry of the cluster model

NASA Astrophysics Data System (ADS)

Gai, Moshe

2015-10-01

A new approach to clustering in the frame of the Algebraic Cluster Model (ACM) has been developed. It predicts rotation-vibration structure with rotational band of an oblate equilateral triangular spinning top with a 𝒟3h symmetry characterized by the sequence of states: 0+, 2+, 3-, 4±, 5- with almost degenerate 4+ and 4- (parity doublet) states. Our measurement of the new 22+ and the measured of the new 5- state in 12C fit very well to the predicted (ground state) rotational band structure with the sequence of states: 0+, 2+, 3-, 4±, 5- with almost degenerate 4+ and 4- (parity doublet) states. Such a 𝒟3h symmetry was observed in triatomic molecules, and it is observed in 12C for the first time in nuclear physics. We discuss a classification of other rotation-vibration bands in 12C such as the (0+) Hoyle band and the (1-) bending mode band and suggest measurements in search of the predicted ("missing") states that may shed new light on clustering in 12C and light nuclei. In particular, the observation (or non observation) of the predicted ("missing") states in the Hoyle band will allow us to conclude the geometrical arrangement of the three alpha particles composing the Hoyle state at 7.654 MeV in 12C.

Spin-Label CW Microwave Power Saturation and Rapid Passage with Triangular Non-Adiabatic Rapid Sweep (NARS) and Adiabatic Rapid Passage (ARP) EPR Spectroscopy

PubMed Central

Kittell, Aaron W.; Hyde, James S.

2015-01-01

Non-adiabatic rapid passage (NARS) electron paramagnetic resonance (EPR) spectroscopy was introduced by Kittell, A.W., Camenisch, T.G., Ratke, J.J. Sidabras, J.W., Hyde, J.S., 2011 as a general purpose technique to collect the pure absorption response. The technique has been used to improve sensitivity relative to sinusoidal magnetic field modulation, increase the range of inter-spin distances that can be measured under near physiological conditions, and enhance spectral resolution in copper (II) spectra. In the present work, the method is extended to CW microwave power saturation of spin-labeled T4 Lysozyme (T4L). As in the cited papers, rapid triangular sweep of the polarizing magnetic field was superimposed on slow sweep across the spectrum. Adiabatic rapid passage (ARP) effects were encountered in samples undergoing very slow rotational diffusion as the triangular magnetic field sweep rate was increased. The paper reports results of variation of experimental parameters at the interface of adiabatic and non-adiabatic rapid sweep conditions. Comparison of the forward (up) and reverse (down) triangular sweeps is shown to be a good indicator of the presence of rapid passage effects. Spectral turning points can be distinguished from spectral regions between turning points in two ways: differential microwave power saturation and differential passage effects. Oxygen accessibility data are shown under NARS conditions that appear similar to conventional field modulation data. However, the sensitivity is much higher, permitting, in principle, experiments at substantially lower protein concentrations. Spectral displays were obtained that appear sensitive to rotational diffusion in the range of rotational correlation times of 10−3 to 10−7 s in a manner that is analogous to saturation transfer spectroscopy. PMID:25917132

Graphene nanoFlakes with large spin.

PubMed

Wang, Wei L; Meng, Sheng; Kaxiras, Efthimios

2008-01-01

We investigate, using benzenoid graph theory and first-principles calculations, the magnetic properties of arbitrarily shaped finite graphene fragments to which we refer as graphene nanoflakes (GNFs). We demonstrate that the spin of a GNF depends on its shape due to topological frustration of the pi-bonds. For example, a zigzag-edged triangular GNF has a nonzero net spin, resembling an artificial ferrimagnetic atom, with the spin value scaling with its linear size. In general, the principle of topological frustration can be used to introduce large net spin and interesting spin distributions in graphene. These results suggest an avenue to nanoscale spintronics through the sculpting of graphene fragments.

Algebraic Bethe ansatz for the XXZ Heisenberg spin chain with triangular boundaries and the corresponding Gaudin model

NASA Astrophysics Data System (ADS)

Manojlović, N.; Salom, I.

2017-10-01

The implementation of the algebraic Bethe ansatz for the XXZ Heisenberg spin chain in the case, when both reflection matrices have the upper-triangular form is analyzed. The general form of the Bethe vectors is studied. In the particular form, Bethe vectors admit the recurrent procedure, with an appropriate modification, used previously in the case of the XXX Heisenberg chain. As expected, these Bethe vectors yield the strikingly simple expression for the off-shell action of the transfer matrix of the chain as well as the spectrum of the transfer matrix and the corresponding Bethe equations. As in the XXX case, the so-called quasi-classical limit gives the off-shell action of the generating function of the corresponding trigonometric Gaudin Hamiltonians with boundary terms.

Critical anisotropies of a geometrically frustrated triangular-lattice antiferromagnet

NASA Astrophysics Data System (ADS)

Swanson, M.; Haraldsen, J. T.; Fishman, R. S.

2009-05-01

This work examines the critical anisotropy required for the local stability of the collinear ground states of a geometrically frustrated triangular-lattice antiferromagnet (TLA). Using a Holstein-Primakoff expansion, we calculate the spin-wave frequencies for the one-, two-, three-, four-, and eight-sublattice (SL) ground states of a TLA with up to third neighbor interactions. Local stability requires that all spin-wave frequencies are real and positive. The two-, four-, and eight-SL phases break up into several regions where the critical anisotropy is a different function of the exchange parameters. We find that the critical anisotropy is a continuous function everywhere except across the two-SL/three-SL and three-SL/four-SL phase boundaries, where the three-SL phase has the higher critical anisotropy.

Critical Anisotropies of a Geometrically-Frustrated Triangular-Lattice

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

Swanson, Mason R; Haraldsen, Jason T; Fishman, Randy Scott

2009-01-01

This work examines the critical anisotropy required for the local stability of the collinear ground states of a geometrically-frustrated triangular-lattice antiferromagnet (TLA). Using a Holstein-Primakoff expansion, we calculate the spin-wave frequencies for the 1, 2, 3, 4, and 8-sublattice (SL) ground states of a TLA with up to third neighbor interactions. Local stability requires that all spin-wave frequencies are real and positive. The 2, 4, and 8-SL phases break up into several regions where the critical anisotropy is a different function of the exchange parameters. We find that the critical anisotropy is a continuous function everywhere except across the 2-SL/3-SLmore » and 3-SL/4-SL phase boundaries, where the 3-SL phase has the higher critical anisotropy.« less

Competing exchange interactions in multiferroic and ferrimagnetic CaBaCo 4 O 7

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

Fishman, Randy Scott; Bordacs, S.; Kocsis, Vilmos

Competing exchange interactions can produce complex magnetic states together with spin-induced electric polarizations. With competing interactions on alternating triangular and kagome layers, the swedenborgite CaBaCo 4O 7 may have one of the largest measured spin-induced polarizations of ~1700 nC/cm 2 below its ferrimagnetic transition temperature at 70 K. Upon rotating our sample about c = [0,0,1] while the magnetic field is fixed along [1,0,0], the threefold splitting of the spin-wave frequencies indicates that our sample is hexagonally twinned. In addition, magnetization measurements then suggest that roughly 20% of the sample is in a domain with the a axis along [1,0,0]more » and that 80% of the sample is in one of two other domains with the a axis along either [-1/2,√3/2, 0] or [-1/2, -√3/2, 0] . Powder neutron-diffraction data, magnetization measurements, and terahertz (THz) absorption spectroscopy reveal that the complex spin order in each domain can be described as a triangular array of bitetrahedral c-axis chains ferrimagnetically coupled to each other in the ab plane. In conclusion, the electric-field dependence of bonds coupling those chains produces the large spin-induced polarization of CaBaCo 4O 7 .« less

Competing exchange interactions in multiferroic and ferrimagnetic CaBaCo 4 O 7

DOE PAGES

Fishman, Randy Scott; Bordacs, S.; Kocsis, Vilmos; ...

2017-01-23

Competing exchange interactions can produce complex magnetic states together with spin-induced electric polarizations. With competing interactions on alternating triangular and kagome layers, the swedenborgite CaBaCo 4O 7 may have one of the largest measured spin-induced polarizations of ~1700 nC/cm 2 below its ferrimagnetic transition temperature at 70 K. Upon rotating our sample about c = [0,0,1] while the magnetic field is fixed along [1,0,0], the threefold splitting of the spin-wave frequencies indicates that our sample is hexagonally twinned. In addition, magnetization measurements then suggest that roughly 20% of the sample is in a domain with the a axis along [1,0,0]more » and that 80% of the sample is in one of two other domains with the a axis along either [-1/2,√3/2, 0] or [-1/2, -√3/2, 0] . Powder neutron-diffraction data, magnetization measurements, and terahertz (THz) absorption spectroscopy reveal that the complex spin order in each domain can be described as a triangular array of bitetrahedral c-axis chains ferrimagnetically coupled to each other in the ab plane. In conclusion, the electric-field dependence of bonds coupling those chains produces the large spin-induced polarization of CaBaCo 4O 7 .« less

Adsorption and possible dissociation of glucose by the [BN fullerene-B6]- magnetic nanocomposite. In silico studies

NASA Astrophysics Data System (ADS)

Anota, E. Chigo; Villanueva, M. Salazar; Shakerzadeh, E.; Castro, M.

2018-02-01

The adsorption, activation and possible dissociation of the glucose molecule on the magnetic [BN fullerene-B6]- system is performed by means of density functional theory calculations. Three models of magnetic nanocomposites were inspected: i) pristine BN fullerene, BN fullerene functionalized with a magnetic B6 cluster which generates two structures: ii) pyramidal (P) and iii) triangular (T). Chemical interactions of glucose appear for all these cases; however, for the BNF:B6(T)—glucose system, the interaction generates an effect of dissociation on glucose, due to the magnetic effects, since it has high spin multiplicity. The latter nanocomposite shows electronic behavior like-conductor and like-semi-conductor for the P and T geometries, respectively. Intrinsic magnetism associated to values of 1.0 magneton bohr (µB) for the pyramidal and 5.0 µB for the triangular structure, high polarity, and low-chemical reactivity are found for these systems. These interesting properties make these functionalized fullerenes a good option for being used as nano-vehicles for drug delivery. These quantum descriptors remain invariant when the [BN]-fullerene and [BNF:B6 (P) or (T)]- nanocomposites are interacting with the glucose molecule. According to the determined adsorption energy, chemisorption regimes occur in both the phases: gas and aqueous medium.

Quantum phase transition and Coulomb blockade effect in triangular quantum dots with interdot capacitive and tunnel couplings

NASA Astrophysics Data System (ADS)

Xiong, Yong-Chen; Wang, Wei-Zhong; Yang, Jun-Tao; Huang, Hai-Ming

2015-02-01

The quantum phase transition and the electronic transport in a triangular quantum dot system are investigated using the numerical renormalization group method. We concentrate on the interplay between the interdot capacitive coupling V and the interdot tunnel coupling t. For small t, three dots form a local spin doublet. As t increases, due to the competition between V and t, there exist two first-order transitions with phase sequence spin-doublet-magnetic frustration phase-orbital spin singlet. When t is absent, the evolutions of the total charge on the dots and the linear conductance are of the typical Coulomb-blockade features with increasing gate voltage. While for sufficient t, the antiferromagnetic spin correlation between dots is enhanced, and the conductance is strongly suppressed for the bonding state is almost doubly occupied. Project supported by the National Natural Science Foundation of China (Grant Nos. 10874132 and 11174228) and the Doctoral Scientific Research Foundation of HUAT (Grant No. BK201407). One of the authors (Huang Hai-Ming) supported by the Scientific Research Items Foundation of Educational Committee of Hubei Province, China (Grant No. Q20131805).

Large anomalous Hall effect driven by a nonvanishing Berry curvature in the noncolinear antiferromagnet Mn3Ge.

PubMed

Nayak, Ajaya K; Fischer, Julia Erika; Sun, Yan; Yan, Binghai; Karel, Julie; Komarek, Alexander C; Shekhar, Chandra; Kumar, Nitesh; Schnelle, Walter; Kübler, Jürgen; Felser, Claudia; Parkin, Stuart S P

2016-04-01

It is well established that the anomalous Hall effect displayed by a ferromagnet scales with its magnetization. Therefore, an antiferromagnet that has no net magnetization should exhibit no anomalous Hall effect. We show that the noncolinear triangular antiferromagnet Mn3Ge exhibits a large anomalous Hall effect comparable to that of ferromagnetic metals; the magnitude of the anomalous conductivity is ~500 (ohm·cm)(-1) at 2 K and ~50 (ohm·cm)(-1) at room temperature. The angular dependence of the anomalous Hall effect measurements confirms that the small residual in-plane magnetic moment has no role in the observed effect except to control the chirality of the spin triangular structure. Our theoretical calculations demonstrate that the large anomalous Hall effect in Mn3Ge originates from a nonvanishing Berry curvature that arises from the chiral spin structure, and that also results in a large spin Hall effect of 1100 (ħ/e) (ohm·cm)(-1), comparable to that of platinum. The present results pave the way toward the realization of room temperature antiferromagnetic spintronics and spin Hall effect-based data storage devices.

Quantum fluctuations in anisotropic triangular lattices with ferromagnetic and antiferromagnetic exchange

NASA Astrophysics Data System (ADS)

Schmidt, Burkhard; Thalmeier, Peter

2014-05-01

The Heisenberg model on a triangular lattice is a prime example of a geometrically frustrated spin system. However most experimentally accessible compounds have spatially anisotropic exchange interactions. As a function of this anisotropy, ground states with different magnetic properties can be realized. Motivated by recent experimental findings on Cs2CuCl4-xBrx, we discuss the full phase diagram of the anisotropic model with two exchange constants J1 and J2, including possible ferromagnetic exchange. Furthermore a comparison with the related square lattice model is carried out. We discuss the zero-temperature phase diagram, ordering vector, ground-state energy, and ordered moment on a classical level and investigate the effect of quantum fluctuations within the framework of spin-wave theory. The field dependence of the ordered moment is shown to be nonmonotonic with field and control parameter.

Properties of spin-1/2 triangular-lattice antiferromagnets CuY2Ge2O8 and CuLa2Ge2O8

NASA Astrophysics Data System (ADS)

Cho, Hwanbeom; Kratochvílová, Marie; Sim, Hasung; Choi, Ki-Young; Kim, Choong Hyun; Paulsen, Carley; Avdeev, Maxim; Peets, Darren C.; Jo, Younghun; Lee, Sanghyun; Noda, Yukio; Lawler, Michael J.; Park, Je-Geun

2017-04-01

We found new two-dimensional (2D) quantum (S =1 /2 ) antiferromagnetic systems: Cu R E2G e2O8 (R E =Y and La). According to our analysis of high-resolution x-ray and neutron diffraction experiments, the Cu network of Cu R E2G e2O8 (R E =Y and La) exhibits a 2D triangular lattice linked via weak bonds along the perpendicular b axis. Our bulk characterizations from 0.08 to 400 K show that they undergo a long-range order at 0.51(1) and 1.09(4) K for the Y and La systems, respectively. Interestingly, they also exhibit field induced phase transitions. For theoretical understanding, we carried out the density functional theory (DFT) band calculations to find that they are typical charge-transfer-type insulators with a gap of Eg≅2 eV . Taken together, our observations make Cu R E2G e2O8 (R E =Y and La) additional examples of low-dimensional quantum spin triangular antiferromagnets with the low-temperature magnetic ordering.

Mermin-Wagner physics, (H ,T ) phase diagram, and candidate quantum spin-liquid phase in the spin-1/2 triangular-lattice antiferromagnet Ba8CoNb6O24

NASA Astrophysics Data System (ADS)

Cui, Y.; Dai, J.; Zhou, P.; Wang, P. S.; Li, T. R.; Song, W. H.; Wang, J. C.; Ma, L.; Zhang, Z.; Li, S. Y.; Luke, G. M.; Normand, B.; Xiang, T.; Yu, W.

2018-04-01

Ba8CoNb6O24 presents a system whose Co2 + ions have an effective spin 1/2 and construct a regular triangular-lattice antiferromagnet (TLAFM) with a very large interlayer spacing, ensuring purely two-dimensional character. We exploit this ideal realization to perform a detailed experimental analysis of the S =1 /2 TLAFM, which is one of the keystone models in frustrated quantum magnetism. We find strong low-energy spin fluctuations and no magnetic ordering, but a diverging correlation length down to 0.1 K, indicating a Mermin-Wagner trend toward zero-temperature order. Below 0.1 K, however, our low-field measurements show an unexpected magnetically disordered state, which is a candidate quantum spin liquid. We establish the (H ,T ) phase diagram, mapping in detail the quantum fluctuation corrections to the available theoretical analysis. These include a strong upshift in field of the maximum ordering temperature, qualitative changes to both low- and high-field phase boundaries, and an ordered regime apparently dominated by the collinear "up-up-down" state. Ba8CoNb6O24 , therefore, offers fresh input for the development of theoretical approaches to the field-induced quantum phase transitions of the S =1 /2 Heisenberg TLAFM.

Coupling effect of topological states and Chern insulators in two-dimensional triangular lattices

NASA Astrophysics Data System (ADS)

Zhang, Jiayong; Zhao, Bao; Xue, Yang; Zhou, Tong; Yang, Zhongqin

2018-03-01

We investigate topological states of two-dimensional (2D) triangular lattices with multiorbitals. Tight-binding model calculations of a 2D triangular lattice based on px and py orbitals exhibit very interesting doubly degenerate energy points at different positions (Γ and K /K' ) in momentum space, with quadratic non-Dirac and linear Dirac band dispersions, respectively. Counterintuitively, the system shows a global topologically trivial rather than nontrivial state with consideration of spin-orbit coupling due to the "destructive interference effect" between the topological states at the Γ and K /K' points. The topologically nontrivial state can emerge by introducing another set of triangular lattices to the system (bitriangular lattices) due to the breakdown of the interference effect. With first-principles calculations, we predict an intrinsic Chern insulating behavior (quantum anomalous Hall effect) in a family of the 2D triangular lattice metal-organic framework of Co(C21N3H15) (TPyB-Co) from this scheme. Our results provide a different path and theoretical guidance for the search for and design of new 2D topological quantum materials.

Magnetic quantum tunneling: insights from simple molecule-based magnets.

PubMed

Hill, Stephen; Datta, Saiti; Liu, Junjie; Inglis, Ross; Milios, Constantinos J; Feng, Patrick L; Henderson, John J; del Barco, Enrique; Brechin, Euan K; Hendrickson, David N

2010-05-28

This perspectives article takes a broad view of the current understanding of magnetic bistability and magnetic quantum tunneling in single-molecule magnets (SMMs), focusing on three families of relatively simple, low-nuclearity transition metal clusters: spin S = 4 Ni(II)(4), Mn(III)(3) (S = 2 and 6) and Mn(III)(6) (S = 4 and 12). The Mn(III) complexes are related by the fact that they contain triangular Mn(III)(3) units in which the exchange may be switched from antiferromagnetic to ferromagnetic without significantly altering the coordination around the Mn(III) centers, thereby leaving the single-ion physics more-or-less unaltered. This allows for a detailed and systematic study of the way in which the individual-ion anisotropies project onto the molecular spin ground state in otherwise identical low- and high-spin molecules, thus providing unique insights into the key factors that control the quantum dynamics of SMMs, namely: (i) the height of the kinetic barrier to magnetization relaxation; and (ii) the transverse interactions that cause tunneling through this barrier. Numerical calculations are supported by an unprecedented experimental data set (17 different compounds), including very detailed spectroscopic information obtained from high-frequency electron paramagnetic resonance and low-temperature hysteresis measurements. Comparisons are made between the giant spin and multi-spin phenomenologies. The giant spin approach assumes the ground state spin, S, to be exact, enabling implementation of simple anisotropy projection techniques. This methodology provides a basic understanding of the concept of anisotropy dilution whereby the cluster anisotropy decreases as the total spin increases, resulting in a barrier that depends weakly on S. This partly explains why the record barrier for a SMM (86 K for Mn(6)) has barely increased in the 15 years since the first studies of Mn(12)-acetate, and why the tiny Mn(3) molecule can have a barrier approaching 60% of this record. Ultimately, the giant spin approach fails to capture all of the key physics, although it works remarkably well for the purely ferromagnetic cases. Nevertheless, diagonalization of the multi-spin Hamiltonian matrix is necessary in order to fully capture the interplay between exchange and local anisotropy, and the resultant spin-state mixing which ultimately gives rise to the tunneling matrix elements in the high symmetry SMMs (ferromagnetic Mn(3) and Ni(4)). The simplicity (low-nuclearity, high-symmetry, weak disorder, etc.) of the molecules highlighted in this study proves to be of crucial importance. Not only that, these simple molecules may be considered among the best SMMs: Mn(6) possesses the record anisotropy barrier, and Mn(3) is the first SMM to exhibit quantum tunneling selection rules that reflect the intrinsic symmetry of the molecule.

Shedding light on the bonding, photophysical and magnetotropic properties of triangular Pt3 complexes and their "open-face" TlPt3 half-sandwiches.

PubMed

Tsipis, Athanassios C; Gkekas, George N

2013-02-14

The molecular and electronic structures, stabilities, bonding features, magnetotropic and spectroscopic properties of the triangular Pt(3)(μ(2)-L)(3)(L')(3) clusters and their [(μ(3)-Tl)Pt(3)(μ(2)-L)(3)(L')(3)](+) (L = CO, SnR(2), SnH(2), SiR(2), SiH(2), CH(3)CN, PH(2), C(6)F(5), SO(2) or HCN and L' = CO, PH(3), CH(3)CN, C(6)F(5), HCN) half-sandwiches have been studied by means of density functional theory (DFT) calculations. It is found that the optimized Pt-Pt intermetallic distances in the clusters are well below the sum of the van der Waals radii of the two Pt metal atoms (3.44 Å). The triangular Pt(3)(μ(2)-L)(3)(L')(3) clusters trap a thallium(I) cation forming stable "open face" half-sandwiches. The distance between Tl(I) and the centroids of the Pt(3) rings in the half-sandwiches is calculated to be within the range 2.52-2.86 Å. Energy decomposition analysis (EDA) calculations using a dispersion corrected B3LYP-D functional reveal that the interaction of Tl(I) with the Pt(3) ring in the half-sandwiches is dominated by the interplay of electrostatic and orbital interactions with a small contribution from dispersion forces as well. In addition, charge decomposition analysis (CDA) calculations indicate strong donor-acceptor interactions between Tl(I) and the rings. The estimated proton affinities (PAs) of the triangular Pt(3)(μ(2)-L)(3)(L')(3) clusters illustrate their relatively strong π-basic character. Furthermore, an excellent linear relationship between the PAs of the Pt(3)(μ(2)-L)(3)(L')(3) clusters and the bond dissociation energies (D(0)) of the [(μ(3)-Tl)Pt(3)(μ(2)-L)(3)(L')(3)](+) half-sandwiches was established. The magnetotropicity of these systems was studied by calculating the NICS(zz)-scan profiles. The spectroscopic properties of the triangular Pt(3) clusters and their TlPt(3) half-sandwiches were studied by means of TDDFT calculations. The simulated absorption spectra are dominated by strong absorption bands in the UV region. The emission band maxima of the triangular Pt(3) clusters are predicted to lie within the IR region. In order to gain insight into the phosphorescence process of these systems, we have optimized their first triplet excited state, T(1). The estimated deep HOMO energy for these compounds makes them promising candidates for use as "hole" blocking materials in LED devices. Also, it is expected to exhibit small non-radiative decay rate constants due to their relatively large S(0)-T(1) energy difference making them suitable PHOLED emitters or dopants in organic polymer matrices constituting the recombination layer of an OLED device.

Simultaneous breaking of lattice symmetry and spin frustration in triangular lattice antiferromagnet CuFeO2

NASA Astrophysics Data System (ADS)

Ren, Y.; Ye, F.; Huang, Q.; Fernandez-Baca, J. A.; Dai, Pengcheng; Lynn, J. W.; Kimura, T.

2006-03-01

We use high resolution synchrotron X-ray and neutron diffraction to study the geometrically frustrated triangular lattice antiferromagnet (TLA) CuFeO2. We show that the occurrence of the two magnetic transitions, at 14 K and 11 K, respectively is accompanied simultaneously by a second-and first- order structural phase transitions from a hexagonal structure to a monoclinic form. This is the first observation of two successive spin-driven structural transitions directly coupled with incommensurate and commensurate magnetic orderings in frustrated TLA systems. This work is supported by the U. S. NSF DMR-0453804 and DOE Nos. DE-FG02-05ER46202 and DE-AC05-00OR22725 with UT/Battelle LLC. Use of the Advanced Photon Source was supported by the U. S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. W-31-109-Eng-38.

Frustration and correlations in stacked triangular-lattice Ising antiferromagnets

NASA Astrophysics Data System (ADS)

Burnell, F. J.; Chalker, J. T.

2015-12-01

We study multilayer triangular-lattice Ising antiferromagnets with interlayer interactions that are weak and frustrated in an abc stacking. By analyzing a coupled height model description of these systems, we show that they exhibit a classical spin liquid regime at low temperature, in which both intralayer and interlayer correlations are strong but there is no long-range order. Diffuse scattering in this regime is concentrated on a helix in reciprocal space, as observed for charge ordering in the materials LuFe2O4 and YbFe2O4 .

Undecametallic and hexadecametallic ferric oxo–hydroxo/ethoxo pivalate clusters

DOE PAGES

Baca, Svetlana G.; Speldrich, Manfred; van Leusen, Jan; ...

2015-03-27

The synthesis strategies for highly condensed {Fe 11} and {Fe 16} pivalate clusters have been developed based on archetypal geometrically frustrated triangular {Fe 3(μ 3-O)} motifs that are interlinked via oxo, hydroxo, ethoxo, and carboxylate groups.

Investigation of a Structural Phase Transition and Magnetic Structure of Na 2BaFe(VO 4) 2: A Triangular Magnetic Lattice with a Ferromagnetic Ground State

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

Sanjeewa, Liurukara D.; Garlea, Vasile O.; McGuire, Michael A.

The structural and magnetic properties of a glaserite-type Na 2BaFe(VO 4) 2 compound, featuring a triangular magnetic lattice of Fe 2+ (S = 2), are reported. Temperature dependent X-ray single crystal studies indicate that at room temperature the system adopts a trigonal Pmore » $$\\bar{3}$$ m1 structure and undergoes a structural phase transition to a C2/c monoclinic phase slightly below room temperature (T s = 288 K). This structural transition involves a tilting of Fe–O–V bond angles and strongly influences the magnetic correlation within the Fe triangular lattice. The magnetic susceptibility measurements reveal a ferromagnetic transition near 7 K. Single crystal neutron diffraction confirms the structural distortion and the ferromagnetic spin ordering in Na 2BaFe(VO 4) 2. The magnetic structure of the ordered state is modeled in the magnetic space group C2'/c' that implies a ferromagnetic order of the a and c moment components and antiferromagnetic arrangement for the b components. Altogether, the Fe magnetic moments form ferromagnetic layers that are stacked along the c-axis, where the spins point along one of the (111) facets of the FeO 6 octahedron.« less

Investigation of a Structural Phase Transition and Magnetic Structure of Na 2BaFe(VO 4) 2: A Triangular Magnetic Lattice with a Ferromagnetic Ground State

DOE PAGES

Sanjeewa, Liurukara D.; Garlea, Vasile O.; McGuire, Michael A.; ...

2017-12-07

The structural and magnetic properties of a glaserite-type Na 2BaFe(VO 4) 2 compound, featuring a triangular magnetic lattice of Fe 2+ (S = 2), are reported. Temperature dependent X-ray single crystal studies indicate that at room temperature the system adopts a trigonal Pmore » $$\\bar{3}$$ m1 structure and undergoes a structural phase transition to a C2/c monoclinic phase slightly below room temperature (T s = 288 K). This structural transition involves a tilting of Fe–O–V bond angles and strongly influences the magnetic correlation within the Fe triangular lattice. The magnetic susceptibility measurements reveal a ferromagnetic transition near 7 K. Single crystal neutron diffraction confirms the structural distortion and the ferromagnetic spin ordering in Na 2BaFe(VO 4) 2. The magnetic structure of the ordered state is modeled in the magnetic space group C2'/c' that implies a ferromagnetic order of the a and c moment components and antiferromagnetic arrangement for the b components. Altogether, the Fe magnetic moments form ferromagnetic layers that are stacked along the c-axis, where the spins point along one of the (111) facets of the FeO 6 octahedron.« less

Spin nematics next to spin singlets

NASA Astrophysics Data System (ADS)

Yokoyama, Yuto; Hotta, Chisa

2018-05-01

We provide a route to generate nematic order in a spin-1/2 system. Unlike the well-known magnon-binding mechanism, our spin nematics requires neither the frustration effect nor spin polarization in a high field or in the vicinity of a ferromagnet, but instead appears next to the spin singlet phase. We start from a state consisting of a quantum spin-1/2 singlet dimer placed on each site of a triangular lattice, and show that interdimer ring exchange interactions efficiently dope the SU(2) triplets that itinerate and interact, easily driving a stable singlet state to either Bose-Einstein condensates or a triplet crystal, some hosting a spin nematic order. A variety of roles the ring exchange serves includes the generation of a bilinear-biquadratic interaction between nearby triplets, which is responsible for the emergent nematic order separated from the singlet phase by a first-order transition.

Rearrangement of van der Waals stacking and formation of a singlet state at T = 90 K in a cluster magnet

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

Sheckelton, John P.; Plumb, Kemp W.; Trump, Benjamin A.

Insulating Nb3Cl8 is a layered chloride consisting of two-dimensional triangular layers of Seff = 1/2 Nb3Cl13 clusters at room temperature. Magnetic susceptibility measurement show a sharp, hysteretic drop to a temperature independent value below T = 90 K. Specific heat measurements show that the transition is first order, with ΔS ≈ 5 J K-1 mol-1 f.u.-1, and a low temperature T-linear contribution originating from defect spins. Neutron and X-ray diffraction show a lowering of symmetry from trigonal P[3 with combining macron]m1 to monoclinic C2/m symmetry, with a change in layer stacking from –AB–AB– to –AB'–BC'–CA'– and no observed magnetic order.more » This lowering of symmetry and rearrangement of successive layers evades geometric magnetic frustration to form a singlet ground state. It is the lowest temperature at which a change in stacking sequence is known to occur in a van der Waals solid, occurs in the absence of orbital degeneracies, and suggests that designer 2-D heterostructures may be able to undergo similar phase transitions.« less

Greedy bases in rank 2 quantum cluster algebras

PubMed Central

Lee, Kyungyong; Li, Li; Rupel, Dylan; Zelevinsky, Andrei

2014-01-01

We identify a quantum lift of the greedy basis for rank 2 coefficient-free cluster algebras. Our main result is that our construction does not depend on the choice of initial cluster, that it builds all cluster monomials, and that it produces bar-invariant elements. We also present several conjectures related to this quantum greedy basis and the triangular basis of Berenstein and Zelevinsky. PMID:24982182

Multiorbital kinetic effects on charge ordering of frustrated electrons on the triangular lattice

NASA Astrophysics Data System (ADS)

Février, C.; Fratini, S.; Ralko, A.

2015-06-01

The role of the multiorbital effects on the emergence of frustrated electronic orders on the triangular lattice at half filling is investigated through an extended spinless fermion Hubbard model. By using two complementary approaches, unrestricted Hartree-Fock and exact diagonalizations, we unravel a very rich phase diagram controlled by the strength of both local and off-site Coulomb interactions and by the interorbital hopping anisotropy ratio t'/t . Three robust unconventional electronic phases, a pinball liquid, an inverse pinball liquid, and a large-unit-cell √{12 }×√{12 } droplet phase, are found to be generic in the triangular geometry, being controlled by the band structure parameters. The latter are also stabilized in the isotropic limit of our microscopic model, which recovers the standard SU(2) spinful extended single-band Hubbard model.

Thermodynamic properties of the S =1 /2 twisted triangular spin tube

NASA Astrophysics Data System (ADS)

Ito, Takuya; Iino, Chihiro; Shibata, Naokazu

2018-05-01

Thermodynamic properties of the twisted three-leg spin tube under magnetic field are studied by the finite-T density-matrix renormalization group method. The specific heat, spin, and chiral susceptibilities of the infinite system are calculated for both the original and its low-energy effective models. The obtained results show that the presence of the chirality is observed as a clear peak in the specific heat at low temperature and the contribution of the chirality dominates the low-temperature part of the specific heat as the exchange coupling along the spin tube decreases. The peak structures in the specific heat, spin, and chiral susceptibilities are strongly modified near the quantum phase transition where the critical behaviors of the spin and chirality correlations change. These results confirm that the chirality plays a major role in characteristic low-energy behaviors of the frustrated spin systems.

Engineered spin-spin interactions on a 2D array of trapped ions

NASA Astrophysics Data System (ADS)

Britton, Joe; Sawyer, Brian; Bollinger, John

2013-05-01

We work with laser cooled 9Be+ ions confined in a Penning trap to simulate quantum magnetic interactions. The valence electron of each ion behaves as an ideal spin- 1 / 2 particle. We recently demonstrated a uniform anti-ferromagnetic Ising interaction on a naturally occurring two-dimensional (2D) triangular crystal of 100 < N < 350 ions. The Ising interaction is generated by a spin-dependent optical dipole force (ODF). For spins separated by distance d, we show that the range can be tuned according to (d / d 0)-a, for 0 < a < 3 . For different operating parameters we can also generate an infinite range ferromagnetic Ising interaction. We also use the ODF for spectroscopy and thermometry of the normal modes of the trapped ion array. A detailed understanding of the modes is important because they mediate the spin-spin interactions. This work is supported by NIST and the DARPA OLE program.

Quantum electric-dipole liquid on a triangular lattice.

PubMed

Shen, Shi-Peng; Wu, Jia-Chuan; Song, Jun-Da; Sun, Xue-Feng; Yang, Yi-Feng; Chai, Yi-Sheng; Shang, Da-Shan; Wang, Shou-Guo; Scott, James F; Sun, Young

2016-02-04

Geometric frustration and quantum fluctuations may prohibit the formation of long-range ordering even at the lowest temperature, and therefore liquid-like ground states could be expected. A good example is the quantum spin liquid in frustrated magnets. Geometric frustration and quantum fluctuations can happen beyond magnetic systems. Here we propose that quantum electric-dipole liquids, analogues of quantum spin liquids, could emerge in frustrated dielectrics where antiferroelectrically coupled electric dipoles reside on a triangular lattice. The quantum paraelectric hexaferrite BaFe12O19 with geometric frustration represents a promising candidate for the proposed electric-dipole liquid. We present a series of experimental lines of evidence, including dielectric permittivity, heat capacity and thermal conductivity measured down to 66 mK, to reveal the existence of an unusual liquid-like quantum phase in BaFe12O19, characterized by itinerant low-energy excitations with a small gap. The possible quantum liquids of electric dipoles in frustrated dielectrics open up a fresh playground for fundamental physics.

Tricriticality of the Blume-Emery-Griffiths model in thin films of stacked triangular lattices

NASA Astrophysics Data System (ADS)

El Hog, Sahbi; Diep, H. T.

2016-03-01

We study in this paper the Blume-Emery-Griffiths model in a thin film of stacked triangular lattices. The model is described by three parameters: bilinear exchange interaction between spins J, quadratic exchange interaction K and single-ion anisotropy D. The spin Si at the lattice site i takes three values (-1, 0, +1). This model can describe the mixing phase of He-4 (Si = +1,-1) and He-3 (Si = 0) at low temperatures. Using Monte Carlo simulations, we show that there exists a critical value of D below (above) which the transition is of second-(first-)order. In general, the temperature dependence of the concentrations of He-3 is different from layer by layer. At a finite temperature in the superfluid phase, the film surface shows a deficit of He-4 with respect to interior layers. However, effects of surface interaction parameters can reverse this situation. Effects of the film thickness on physical properties will be also shown as functions of temperature.

Fluctuation in the Intermediate Magnetic Phase of Triangular Ising Antiferromagnet (CeS)1.16[Fe0.33(NbS2)2

NASA Astrophysics Data System (ADS)

Michioka, Chishiro; Suzuki, Kazuya; Mibu, Ko

2002-10-01

We applied 57Fe Mössbauer spectroscopy for investigating the Ising spin triangular lattice antiferromagnet (TLA) (CeS)1.16[Fe0.33(NbS2)2] between 2 and 300 K. The spectra revealed that the relaxation time of the hyperfine field markedly changes in the intermediate phase between TN1=22 K and TN2=15 K due to strong spin fluctuation. The relaxation of the hyperfine field is not sufficiently fast as a paramagnet even at 77 K, which is much higher than TN1, and the inverse susceptibility of (LaS)1.14[Fe0.33(NbS2)2] deviates from the Curie-Weiss law below 100 K. These results indicate that an unusual short-range order exists above TN1. The temperature dependence of the Mössbauer spectra can be explained by phase transition of the three-dimensional TLA model with weak interlayer exchange interactions.

Ferromagnetic coupling by spin polarization in a trinuclear copper(II) metallacyclophane with a triangular cage-like structure.

PubMed

Dul, Marie-Claire; Ottenwaelder, Xavier; Pardo, Emilio; Lescouëzec, Rodrigue; Journaux, Yves; Chamoreau, Lise-Marie; Ruiz-García, Rafael; Cano, Joan; Julve, Miguel; Lloret, Francesc

2009-06-15

A series of trinuclear copper(II) complexes of general formula A(6)[Cu(3)L(2)] x nH(2)O [L = benzene-1,3,5-tris(oxamate); A = Li(+) (n = 8), 1a; Na(+) (n = 11.5), 1b; and K(+) (n = 8.5), 1c] have been synthesized, and they have been structurally and magnetically characterized. X-ray diffraction on single crystals of 1c shows the presence of three square-planar copper(II)-bis(oxamato) moieties which are connected by a double benzene-1,3,5-triyl skeleton to give a unique metallacyclophane-type triangular cage. The copper basal planes are virtually orthogonal to the two benzene rings, which adopt an almost perfect face-to-face alignment. Complexes 1a-c exhibit a quartet (S = 3/2) ground spin state resulting from the moderate ferromagnetic coupling (J values in the range of +7.3 to +16.5 cm(-1)) between the three Cu(II) ions across the two benzene-1,3,5-tris(amidate) bridges [H = -J(S(1) x S(2) + S(2) x S(3) + S(3) x S(1)) with S(1) = S(2) = S(3) = S(Cu) = 1/2]. Density functional theory calculations on the S = 3/2 Cu(II)(3) ground spin state of 1c support the occurrence of a spin polarization mechanism for the propagation of the exchange interaction, as evidenced by the sign alternation of the spin density in the 1,3,5-substituted benzene spacers.

Monte Carlo renormalization-group study of the Baxter-Wu model

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

Novotny, M.A.; Landau, D.P.; Swendsen, R.H.

1982-07-01

The effectiveness of a Monte Carlo renormalization-group method is studied by applying it to the Baxter-Wu model (Ising spins on a triangular lattice with three-spin interactions). The calculations yield three relevent eigenvalues in good agreement with exact or conjectured results. We demonstrate that the method is capable of distinguishing between models expected to be in the same universality class, when one of them (four-state Potts) exhibits logarithmic corrections to the usual power-law singularities and the other (Baxter-Wu) does not.

Electronic structure and microscopic model of CoNb2O6

NASA Astrophysics Data System (ADS)

Molla, Kaimujjaman; Rahaman, Badiur

2018-05-01

We present the first principle density functional calculations to figure out the underlying spin model of CoNb2O6. The first principles calculations define the main paths of superexchange interaction between Co spins in this compound. We discuss the nature of the exchange paths and provide quantitative estimates of magnetic exchange couplings. A microscopic modeling based on analysis of the electronic structure of this system puts it in the interesting class of weakly couple geometrically frustrated isosceles triangular Ising antiferromagnet.

Single-molecule magnet behavior in an octanuclear dysprosium(iii) aggregate inherited from helical triangular Dy3 SMM-building blocks.

PubMed

Zhang, Li; Zhang, Peng; Zhao, Lang; Wu, Jianfeng; Guo, Mei; Tang, Jinkui

2016-06-28

An unprecedented octanuclear dysprosium(iii) cluster with the formula [Dy8L6(μ3-OH)4(μ2-CH3O)2(CH3OH)6(H2O)2]·6H2O·10CH3OH·2CH3CN () based on a nonlinearly tritopic aroylhydrazone ligand H3L has been isolated, realizing the successful linking of pairwise interesting triangular Dy3 SMMs. It is noteworthy that two enantiomers (Λ and Δ configurations) individually behaving as a coordination-induced chirality presented in the Dy3 helicate are connected in the meso Dy8 cluster. Remarkably, alternating-current magnetic susceptibility measurements revealed that the Dy8 cluster shows typical SMM behavior inherited from its Dy3 helical precursor. It is one of the rare polynuclear Lnn SMMs (n > 7) under zero dc field.

Spin frustration and magnetic ordering in triangular lattice antiferromagnet Ca3CoNb2O9

NASA Astrophysics Data System (ADS)

Dai, Jia; Zhou, Ping; Wang, Peng-Shuai; Pang, Fei; Munsie, Tim J.; Luke, Graeme M.; Zhang, Jin-Shan; Yu, Wei-Qiang

2015-12-01

We synthesized a quasi-two-dimensional distorted triangular lattice antiferromagnet Ca3CoNb2O9, in which the effective spin of Co2+ is 1/2 at low temperatures, whose magnetic properties were studied by dc susceptibility and magnetization techniques. The x-ray diffraction confirms the quality of our powder samples. The large Weiss constant θCW˜ -55 K and the low Neel temperature TN˜ 1.45 K give a frustration factor f = | θCW/TN | ≈ 38, suggesting that Ca3CoNb2O9 resides in strong frustration regime. Slightly below TN, deviation between the susceptibility data under zero-field cooling (ZFC) and field cooling (FC) is observed. A new magnetic state with 1/3 of the saturate magnetization Ms is suggested in the magnetization curve at 0.46 K. Our study indicates that Ca3CoNb2O9 is an interesting material to investigate magnetism in triangular lattice antiferromagnets with weak anisotropy. Project supported by the National Natural Science Foundation of China (Grant Nos. 11374364 and 11222433), the National Basic Research Program of China (Grant No. 2011CBA00112). Research at McMaster University supported by the Natural Sciences and Engineering Research Council. Work at North China Electric Power University supported by the Scientific Research Foundation for the Returned Overseas Chinese Scholars, State Education Ministry.

Multiferroicity of CuCrO2 tested by electron spin resonance

NASA Astrophysics Data System (ADS)

Gotovko, S. K.; Soldatov, T. A.; Svistov, L. E.; Zhou, H. D.

2018-03-01

We have carried out the electron spin resonance (ESR) study of the multiferroic triangular antiferromagnet CuCrO2 in the presence of an electric field. The shift of ESR spectra by the electric field was observed; the value of the shift exceeds that in materials with linear magnetoelectric coupling. It was shown that the low-frequency dynamics of magnetically ordered CuCrO2 is defined by joint oscillations of the spin plane and electric polarization. The results demonstrate an agreement with theoretical expectations of a phenomenological model [V. I. Marchenko, J. Exp. Theor. Phys. 119, 1084 (2014), 10.1134/S1063776114120073].

Emergence of chiral spin liquids via quantum melting of noncoplanar magnetic orders

DOE PAGES

Hickey, Ciarán; Cincio, Lukasz; Papić, Zlatko; ...

2017-09-11

Quantum spin liquids (QSLs) are highly entangled states of quantum magnets which lie beyond the Landau paradigm of classifying phases of matter via broken symmetries. A physical route to arriving at QSLs is via frustration-induced quantum melting of ordered states such as valence bond crystals or magnetic orders. Using extensive exact diagonalization (ED) and density-matrix renormalization group (DMRG)we show studies of concrete S U ( 2 ) invariant spin models on honeycomb, triangular, and square lattices, that chiral spin liquids (CSLs) emerge as descendants of triple- Q spin crystals with tetrahedral magnetic order and a large scalar spin chirality. Suchmore » ordered-to-CSL melting transitions may yield lattice realizations of effective Chern-Simons-Higgs field theories. We provides a distinct unifying perspective on the emergence of CSLs and suggests that materials with certain noncoplanar magnetic orders might provide a good starting point to search for CSLs.« less

Frustrated Magnetism of Dipolar Molecules on a Square Optical Lattice: Prediction of a Quantum Paramagnetic Ground State

NASA Astrophysics Data System (ADS)

Zou, Haiyuan; Zhao, Erhai; Liu, W. Vincent

2017-08-01

Motivated by the experimental realization of quantum spin models of polar molecule KRb in optical lattices, we analyze the spin 1 /2 dipolar Heisenberg model with competing anisotropic, long-range exchange interactions. We show that, by tilting the orientation of dipoles using an external electric field, the dipolar spin system on square lattice comes close to a maximally frustrated region similar, but not identical, to that of the J1-J2 model. This provides a simple yet powerful route to potentially realize a quantum spin liquid without the need for a triangular or kagome lattice. The ground state phase diagrams obtained from Schwinger-boson and spin-wave theories consistently show a spin disordered region between the Néel, stripe, and spiral phase. The existence of a finite quantum paramagnetic region is further confirmed by an unbiased variational ansatz based on tensor network states and a tensor renormalization group.

Emergence of chiral spin liquids via quantum melting of noncoplanar magnetic orders

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

Hickey, Ciarán; Cincio, Lukasz; Papić, Zlatko

Quantum spin liquids (QSLs) are highly entangled states of quantum magnets which lie beyond the Landau paradigm of classifying phases of matter via broken symmetries. A physical route to arriving at QSLs is via frustration-induced quantum melting of ordered states such as valence bond crystals or magnetic orders. Using extensive exact diagonalization (ED) and density-matrix renormalization group (DMRG)we show studies of concrete S U ( 2 ) invariant spin models on honeycomb, triangular, and square lattices, that chiral spin liquids (CSLs) emerge as descendants of triple- Q spin crystals with tetrahedral magnetic order and a large scalar spin chirality. Suchmore » ordered-to-CSL melting transitions may yield lattice realizations of effective Chern-Simons-Higgs field theories. We provides a distinct unifying perspective on the emergence of CSLs and suggests that materials with certain noncoplanar magnetic orders might provide a good starting point to search for CSLs.« less

Development of New Open-Shell Perturbation and Coupled-Cluster Theories Based on Symmetric Spin Orbitals

NASA Technical Reports Server (NTRS)

Lee, Timothy J.; Arnold, James O. (Technical Monitor)

1994-01-01

A new spin orbital basis is employed in the development of efficient open-shell coupled-cluster and perturbation theories that are based on a restricted Hartree-Fock (RHF) reference function. The spin orbital basis differs from the standard one in the spin functions that are associated with the singly occupied spatial orbital. The occupied orbital (in the spin orbital basis) is assigned the delta(+) = 1/square root of 2(alpha+Beta) spin function while the unoccupied orbital is assigned the delta(-) = 1/square root of 2(alpha-Beta) spin function. The doubly occupied and unoccupied orbitals (in the reference function) are assigned the standard alpha and Beta spin functions. The coupled-cluster and perturbation theory wave functions based on this set of "symmetric spin orbitals" exhibit much more symmetry than those based on the standard spin orbital basis. This, together with interacting space arguments, leads to a dramatic reduction in the computational cost for both coupled-cluster and perturbation theory. Additionally, perturbation theory based on "symmetric spin orbitals" obeys Brillouin's theorem provided that spin and spatial excitations are both considered. Other properties of the coupled-cluster and perturbation theory wave functions and models will be discussed.

Crystalline embryos at ice-vapor interfaces

NASA Technical Reports Server (NTRS)

Bartley, D. L.

1976-01-01

The nucleation of small monolayer ice-like clusters at the basal and prism ice-vapor interfaces is considered. It is found that the basal surfaces prefer triangular embryos with an orientation that reverses from layer to layer, whereas the most stable clusters on the prism surfaces are rectangular in configuration. At any given saturation ratio, the preferred prism clusters are found to have a critical energy of formation significantly lower than that of the basal clusters, basically because of differences in cluster corner free energies.

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

Dhayal, Rajendra S.; Liao, Jian-Hong; Kahlal, Samia

An air- and moisture-stable nanoscale polyhydrido copper cluster [Cu 32(H) 20{S 2P(O i Pr) 2 } 12 ] (1 H) was synthesized and structurally characterized. The molecular structure of 1 H exhibits a hexacapped pseudo-rhombohedral core of 14 Cu atoms sandwiched between two nestlike triangular cupola fragments of (2x9) Cu atoms in an elongated triangular gyrobicupola polyhedron. The discrete Cu 32 cluster is stabilized by 12 dithiophosphate ligands and a record number of 20 hydride ligands, which were found by high-resolution neutron diffraction to exhibit tri-, tetra-, and pentacoordinated hydrides in capping and interstitial modes. We conclude that this resultmore » was further supported by a density functional theory investigation on the simplified model [Cu 32(H) 20(S 2PH 2) 12].« less

Complex magnetic structure of clusters and chains of Ni and Fe on Pt(111)

PubMed Central

Bezerra-Neto, Manoel M.; Ribeiro, Marcelo S.; Sanyal, Biplab; Bergman, Anders; Muniz, Roberto B.; Eriksson, Olle; Klautau, Angela B.

2013-01-01

We present an approach to control the magnetic structure of adatoms adsorbed on a substrate having a high magnetic susceptibility. Using finite Ni-Pt and Fe-Pt nanowires and nanostructures on Pt(111) surfaces, our ab initio results show that it is possible to tune the exchange interaction and magnetic configuration of magnetic adatoms (Fe or Ni) by introducing different numbers of Pt atoms to link them, or by including edge effects. The exchange interaction between Ni (or Fe) adatoms on Pt(111) can be considerably increased by introducing Pt chains to link them. The magnetic ordering can be regulated allowing for ferromagnetic or antiferromagnetic configurations. Noncollinear magnetic alignments can also be stabilized by changing the number of Pt-mediated atoms. An Fe-Pt triangularly-shaped nanostructure adsorbed on Pt(111) shows the most complex magnetic structure of the systems considered here: a spin-spiral type of magnetic order that changes its propagation direction at the triangle vertices. PMID:24165828

μ SR studies of the extended kagome systems YBaCo4O7+δ (δ = 0 and 0.1)

NASA Astrophysics Data System (ADS)

Lee, Suheon; Lee, Wonjun; Mitchell, John; Choi, Kwang-Yong

We present a μSR study of the extended kagome systems YBaCo4O7+δ (δ = 0 and 0.1), which are made up of an alternating stacking of triangular and kagome layers. The parent material YBaCo4O7.0 undergoes a structural phase transition at 310 K, releasing geometrical frustration and thereby stabilizing an antiferromagnetically ordered state below TN = 106 K. The μSR spectra of YBaCo4O7.0 exhibit the loss of initial asymmetry and the development of a fast relaxation component below TN = 111 K. This indicates that the Co spins in the kagome planes remain in an inhomogeneous and dynamically fluctuating state down to 4 K, while the triangular spins order antiferromagnetically below TN. The nonstoichiometric YBaCo4O7.1 compound with no magnetic ordering exhibits a disparate spin dynamics between the fast cooling (10 K/min) and slow cooling (1 K/min) procedures. While the fast-cooled μSR spectra show a simple exponential decay, the slow-cooled spectra are described with a sum of a simple exponential function and a stretched exponential function. These are in agreements with the occurrence of the phase separation between interstitial oxygen-rich and poor regions in the slow-cooling measurements.

Half-magnetization plateau in a Heisenberg antiferromagnet on a triangular lattice

NASA Astrophysics Data System (ADS)

Ye, Mengxing; Chubukov, Andrey V.

2017-10-01

We present the phase diagram of a 2D isotropic triangular Heisenberg antiferromagnet in a magnetic field. We consider spin-S model with nearest-neighbor (J1) and next-nearest-neighbor (J2) interactions. We focus on the range of 1 /8

Spin incommensurability and two phase competition in cobaltites.

PubMed

Phelan, D; Louca, Despina; Kamazawa, K; Lee, S-H; Ancona, S N; Rosenkranz, S; Motome, Y; Hundley, M F; Mitchell, J F; Moritomo, Y

2006-12-08

The perovskite LaCoO3 evolves from a nonmagnetic Mott insulator to a spin cluster ferromagnet (FM) with the substitution of Sr2+ for La3+ in La1-xSrxCoO3. The clusters increase in size and number with x and the charge percolation through the clusters leads to a metallic state. Using elastic neutron scattering on La1-xSrxCoO3 single crystals, we show that an incommensurate spin superstructure coexists with the FM spin clusters. The incommensurability increases continuously with x, with the intensity rising in the insulating phase and dropping in the metallic phase as it directly competes with the commensurate FM, itinerant clusters. The spin incommensurability arises from local order of Co3+-Co4+ clusters but no long-range static or dynamic spin stripes develop. The coexistence and competition of the two magnetic phases explain the residual resistivity at low temperatures in samples with metalliclike transport.

Combined effect of oblateness, radiation and a circular cluster of material points on the stability of triangular liberation points in the R3BP

NASA Astrophysics Data System (ADS)

Singh, Jagadish; Taura, Joel John

2014-06-01

This paper studies the motion of an infinitesimal mass in the framework of the restricted three-body problem (R3BP) under the assumption that the primaries of the system are radiating-oblate spheroids, enclosed by a circular cluster of material points. It examines the effects of radiation and oblateness up to J 4 of the primaries and the potential created by the circular cluster, on the linear stability of the liberation locations of the infinitesimal mass. The liberation points are found to be stable for 0< μ< μ c and unstable for , where μ c is the critical mass value depending on terms which involve parameters that characterize the oblateness, radiation forces and the circular cluster of material points. The oblateness up to J 4 of the primaries and the gravitational potential from the circular cluster of material points have stabilizing propensities, while the radiation of the primaries and the oblateness up to J 2 of the primaries have destabilizing tendencies. The combined effect of these perturbations on the stability of the triangular liberation points is that, it has stabilizing propensity.

Quantum Information Processing in the Wall of Cytoskeletal Microtubules

PubMed Central

Qiu, Xijun; Wu, Tongcheng; Li, Ruxin

2006-01-01

Microtubules (MT) are composed of 13 protofilaments, each of which is a series of two-state tubulin dimers. In the MT wall, these dimers can be pictured as “lattice” sites similar to crystal lattices. Based on the pseudo-spin model, two different location states of the mobile electron in each dimer are proposed. Accordingly, the MT wall is described as an anisotropic two-dimensional (2D) pseudo-spin system considering a periodic triangular “lattice”. Because three different “spin-spin” interactions in each cell exist periodically in the whole MT wall, the system may be shown to be an array of three types of two-pseudo-spin-state dimers. For the above-mentioned condition, the processing of quantum information is presented by using the scheme developed by Lloyd. PMID:19669447

Spin-1/2 Heisenberg antiferromagnet on an anisotropic triangular lattice

NASA Astrophysics Data System (ADS)

Starykh, Oleg

2007-03-01

The Triangular lattice spin-1/2 Heisenberg AntiFerromagnet (TAF) is a prototypical model of frustrated quantum magnetism. While it is believed to exhibit long-range order in the isotropic limit, changes such as spatial anisotropy can alter the delicate balance amongst competing ground states. I will describe the static and dynamic properties of the spatially anisotropic TAF, with inter-chain diagonal exchange J' much weaker than the intrachain exchange J. Treating J' as a perturbation of decoupled Heisenberg spin-1/2 chains, I find that the ground state is spontaneously dimerized in a four-fold degenerate zig-zag pattern. This dimerization instability is driven by quantum fluctuations, which are dramatically enhanced here by the frustrated nature of inter-chain exchange. A magnetic field partially relieves frustration, by canting the spins along the field direction, and causes a quantum phase transition into a magnetically-ordered spin-density-wave phase. This is followed by cone and, finally, fully polarized (saturated) phases, as a function of increasing magnetic field. I show that many of these features are in fact observed in experiments on the celebrated material Cs2CuCl4 (J'/J =1/3). I will also discuss the significant modification of the phase diagram by symmetry-breaking anisotropic Dzyaloshinskii-Moriya (DM) interactions, present in this interesting magnet. In addition to static and thermodynamic properties, the proposed ``one-dimensional'' approach offers a compelling explanation of the unusual experimentally measured dynamical structure factor of Cs2CuCl4 in terms of descendants of one-dimensional spinons. Quite generally, I find characteristic features of a momentum-dependent spinon bound state and a dispersing incoherent excitation in the structure factor, in agreement with experiments.

Collective Yu-Shiba-Rusinov states in magnetic clusters at superconducting surfaces

NASA Astrophysics Data System (ADS)

Körber, Simon; Trauzettel, Björn; Kashuba, Oleksiy

2018-05-01

We study the properties of collective Yu-Shiba-Rusinov (YSR) states generated by multiple magnetic adatoms (clusters) placed on the surface of a superconductor. For magnetic clusters with equal distances between their constituents, we demonstrate the formation of effectively spin-unpolarized YSR states with subgap energies independent of the spin configuration of the magnetic impurities. We solve the problem analytically for arbitrary spin structure and analyze both spin-polarized (dispersive energy levels) and spin-unpolarized (pinned energy levels) solutions. While the energies of the spin-polarized solutions can be characterized solely by the net magnetic moment of the cluster, the wave functions of the spin-unpolarized solutions effectively decouple from it. This decoupling makes them stable against thermal fluctuation and detectable in scanning tunneling microscopy experiments.

Topological helical edge states in water waves over a topographical bottom

NASA Astrophysics Data System (ADS)

Wu, Shiqiao; Wu, Ying; Mei, Jun

2018-02-01

We present the discovery of topologically protected helical edge states in water wave systems, which are realized in water wave propagating over a topographical bottom whose height is modulated periodically in a two-dimensional triangular pattern. We develop an effective Hamiltonian to characterize the dispersion relation and use spin Chern numbers to classify the topology. Through full-wave simulations we unambiguously demonstrate the robustness of the helical edge states which are immune to defects and disorders so that the backscattering loss is significantly reduced. A spin splitter is designed for water wave systems, where helical edge states with different spin orientations are spatially separated with each other, and potential applications are discussed.

Spin model for nontrivial types of magnetic order in inverse-perovskite antiferromagnets

NASA Astrophysics Data System (ADS)

Mochizuki, Masahito; Kobayashi, Masaya; Okabe, Reoya; Yamamoto, Daisuke

2018-02-01

Nontrivial magnetic orders in the inverse-perovskite manganese nitrides are theoretically studied by constructing a classical spin model describing the magnetic anisotropy and frustrated exchange interactions inherent in specific crystal and electronic structures of these materials. With a replica-exchange Monte Carlo technique, a theoretical analysis of this model reproduces the experimentally observed triangular Γ5 g and Γ4 g spin-ordered patterns and the systematic evolution of magnetic orders. Our Rapid Communication solves a 40-year-old problem of nontrivial magnetism for the inverse-perovskite manganese nitrides and provides a firm basis for clarifying the magnetism-driven negative thermal expansion phenomenon discovered in this class of materials.

Algebraic Bethe ansatz for the XXX chain with triangular boundaries and Gaudin model

NASA Astrophysics Data System (ADS)

Cirilo António, N.; Manojlović, N.; Salom, I.

2014-12-01

We implement fully the algebraic Bethe ansatz for the XXX Heisenberg spin chain in the case when both boundary matrices can be brought to the upper-triangular form. We define the Bethe vectors which yield the strikingly simple expression for the off shell action of the transfer matrix, deriving the spectrum and the relevant Bethe equations. We explore further these results by obtaining the off shell action of the generating function of the Gaudin Hamiltonians on the corresponding Bethe vectors through the so-called quasi-classical limit. Moreover, this action is as simple as it could possibly be, yielding the spectrum and the Bethe equations of the Gaudin model.

Preparation of Plasmonic Platforms of Silver Wires on Gold Mirrors and Their Application to Surface Enhanced Fluorescence

PubMed Central

2015-01-01

In this report we describe a preparation of silver wires (SWs) on gold mirrors and its application to surface enhanced fluorescence (SEF) using a new methodology. Silica protected gold mirrors were drop-coated with a solution of silver triangular nanoprisms. The triangular nanoprisms were slowly air-dried to get silver wires that self-assembled on the gold mirrors. Fluorescence enhancement was studied using methyl azadioxatriangulenium chloride (Me-ADOTA·Cl) dye in PVA spin-coated on a clean glass coverslip. New Plasmonic Platforms (PPs) were assembled by placing a mirror with SWs in contact with a glass coverslip spin-coated with a uniform Me-ADOTA·Cl film. It was shown that surface enhanced fluorescence is a real phenomenon, not just an enhancement of the fluorescence signal due to an accumulation of the fluorophore on rough nanostructure surfaces. The average fluorescence enhancement was found to be about 15-fold. The lifetime of Me-ADOTA·Cl dye was significantly reduced (∼4 times) in the presence of SWs. Moreover, fluorescence enhancement and lifetime did not show any dependence on the excitation light polarization. PMID:25296293

Large-N solution of the Sp(N) Heisenberg quantum antiferromagnet on the anisotropic triangular lattice in a magnetic field.

NASA Astrophysics Data System (ADS)

Chung, Chung-Hou; Marston, Brad

2002-03-01

We study the Sp(N) generalization of the physical Sp(1) \\cong SU(2) Heisenberg antiferromagnet on the anisotropic triangular lattice( C. H. Chung, J. B. Marston and R. H. McKenzie, Journal of Physics: Condensed Matter 13), 5159 (2001). in a magnetic field. The model is relevant for describing recent experiments on the magnetic phases of the quasi-2D system Cs_2CuCl4 in a magnetic field(R. Coldea, D. A. Tennant, A. M. Tsvelik, and Z. Tylczynski, Phys. Rev. Lett. 86), 1335 (2001).. We solve the model in the large-N limit and study the effect of a magnetic field on the incommensurate magnetic order. Below a critical field the spins form a ``cone'' of polarization, in apparent agreement with neutron scattering experiments when the magnetic field is oriented perpendicular to the lattice. The incommensuration increases with increasing field strength. Above the critical field the spins are fully polarized. We have difficulty treating Dzyaloshinskii-Moriya interactions which are believed to be important for in-plane fields.

Post-Newtonian Dynamics in Dense Star Clusters: Highly Eccentric, Highly Spinning, and Repeated Binary Black Hole Mergers

NASA Astrophysics Data System (ADS)

Rodriguez, Carl L.; Amaro-Seoane, Pau; Chatterjee, Sourav; Rasio, Frederic A.

2018-04-01

We present models of realistic globular clusters with post-Newtonian dynamics for black holes. By modeling the relativistic accelerations and gravitational-wave emission in isolated binaries and during three- and four-body encounters, we find that nearly half of all binary black hole mergers occur inside the cluster, with about 10% of those mergers entering the LIGO/Virgo band with eccentricities greater than 0.1. In-cluster mergers lead to the birth of a second generation of black holes with larger masses and high spins, which, depending on the black hole natal spins, can sometimes be retained in the cluster and merge again. As a result, globular clusters can produce merging binaries with detectable spins regardless of the birth spins of black holes formed from massive stars. These second-generation black holes would also populate any upper mass gap created by pair-instability supernovae.

Post-Newtonian Dynamics in Dense Star Clusters: Highly Eccentric, Highly Spinning, and Repeated Binary Black Hole Mergers.

PubMed

Rodriguez, Carl L; Amaro-Seoane, Pau; Chatterjee, Sourav; Rasio, Frederic A

2018-04-13

We present models of realistic globular clusters with post-Newtonian dynamics for black holes. By modeling the relativistic accelerations and gravitational-wave emission in isolated binaries and during three- and four-body encounters, we find that nearly half of all binary black hole mergers occur inside the cluster, with about 10% of those mergers entering the LIGO/Virgo band with eccentricities greater than 0.1. In-cluster mergers lead to the birth of a second generation of black holes with larger masses and high spins, which, depending on the black hole natal spins, can sometimes be retained in the cluster and merge again. As a result, globular clusters can produce merging binaries with detectable spins regardless of the birth spins of black holes formed from massive stars. These second-generation black holes would also populate any upper mass gap created by pair-instability supernovae.

Photoelectron Spectroscopy and Density Functional Theory Studies of Iron Sulfur (FeS)m- (m = 2-8) Cluster Anions: Coexisting Multiple Spin States.

PubMed

Yin, Shi; Bernstein, Elliot R

2017-10-05

Iron sulfur cluster anions (FeS) m - (m = 2-8) are studied by photoelectron spectroscopy (PES) at 3.492 eV (355 nm) and 4.661 eV (266 nm) photon energies, and by density functional theory (DFT) calculations. The most probable structures and ground state spin multiplicities for (FeS) m - (m = 2-8) clusters are tentatively assigned through a comparison of their theoretical and experiment first vertical detachment energy (VDE) values. Many spin states lie within 0.5 eV of the ground spin state for the larger (FeS) m - (m ≥ 4) clusters. Theoretical VDEs of these low lying spin states are in good agreement with the experimental VDE values. Therefore, multiple spin states of each of these iron sulfur cluster anions probably coexist under the current experimental conditions. Such available multiple spin states must be considered when evaluating the properties and behavior of these iron sulfur clusters in real chemical and biological systems. The experimental first VDEs of (FeS) m - (m = 1-8) clusters are observed to change with the cluster size (number m). The first VDE trends noted can be related to the different properties of the highest singly occupied molecular orbitals (NBO, HSOMOs) of each cluster anion. The changing nature of the NBO/HSOMO of these (FeS) m - (m = 1-8) clusters from a p orbital on S, to a d orbital on Fe, and to an Fe-Fe bonding orbital is probably responsible for the observed increasing trend for their first VDEs with respect to m.

Modified spin-wave theory with ordering vector optimization: spatially anisotropic triangular lattice and J1J2J3 model with Heisenberg interactions

NASA Astrophysics Data System (ADS)

Hauke, Philipp; Roscilde, Tommaso; Murg, Valentin; Cirac, J. Ignacio; Schmied, Roman

2011-07-01

We study the ground-state phases of the S=1/2 Heisenberg quantum antiferromagnet on the spatially anisotropic triangular lattice (SATL) and on the square lattice with up to next-next-nearest-neighbor coupling (the J1J2J3 model), making use of Takahashi's modified spin-wave (MSW) theory supplemented by ordering vector optimization. We compare the MSW results with exact diagonalization and projected-entangled-pair-states calculations, demonstrating their qualitative and quantitative reliability. We find that the MSW theory correctly accounts for strong quantum effects on the ordering vector of the magnetic phases of the models under investigation: in particular, collinear magnetic order is promoted at the expense of non-collinear (spiral) order, and several spiral states that are stable at the classical level disappear from the quantum phase diagram. Moreover, collinear states and non-collinear ones are never connected continuously, but they are separated by parameter regions in which the MSW theory breaks down, signaling the possible appearance of a non-magnetic ground state. In the case of the SATL, a large breakdown region appears also for weak couplings between the chains composing the lattice, suggesting the possible occurrence of a large non-magnetic region continuously connected with the spin-liquid state of the uncoupled chains. This shows that the MSW theory is—despite its apparent simplicity—a versatile tool for finding candidate regions in the case of spin-liquid phases, which are among prime targets for relevant quantum simulations.

Quantum Phase Transition and Local Entanglement in Extended Hubbard Model on Anisotropic Triangular Lattices

NASA Astrophysics Data System (ADS)

Gao, Ji-Ming; Tang, Rong-An; Zhang, Zheng-Mei; Xue, Ju-Kui

2016-11-01

Using a mean-field theory based upon Hartree—Fock approximation, we theoretically investigate the competition between the metallic conductivity, spin order and charge order phases in a two-dimensional half-filled extended Hubbard model on anisotropic triangular lattice. Bond order, double occupancy, spin and charge structure factor are calculated, and the phase diagram of the extended Hubbard model is presented. It is found that the interplay of strong interaction and geometric frustration leads to exotic phases, the charge fluctuation is enhanced and three kinds of charge orders appear with the introduction of the nearest-neighbor interaction. Moreover, for different frustrations, it is also found that the antiferromagnetic insulating phase and nonmagnetic insulating phase are rapidly suppressed, and eventually disappeared as the ratio between the nearest-neighbor interaction and on-site interaction increases. This indicates that spin order is also sensitive to the nearest-neighbor interaction. Finally, the single-site entanglement is calculated and it is found that a clear discontinuous of the single-site entanglement appears at the critical points of the phase transition. Supported by National Natural Science Foundation of China under Grant Nos.11274255, 11475027 and 11305132, Specialized Research Fund for the Doctoral Program of Higher Education of China under Grant No. 20136203110001, and Technology of Northwest Normal University, China under Grants No. NWNU-LKQN-11-26

Discovering phases, phase transitions, and crossovers through unsupervised machine learning: A critical examination

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

Hu, Wenjian; Singh, Rajiv R. P.; Scalettar, Richard T.

Here, we apply unsupervised machine learning techniques, mainly principal component analysis (PCA), to compare and contrast the phase behavior and phase transitions in several classical spin models - the square and triangular-lattice Ising models, the Blume-Capel model, a highly degenerate biquadratic-exchange spin-one Ising (BSI) model, and the 2D XY model, and examine critically what machine learning is teaching us. We find that quantified principal components from PCA not only allow exploration of different phases and symmetry-breaking, but can distinguish phase transition types and locate critical points. We show that the corresponding weight vectors have a clear physical interpretation, which ismore » particularly interesting in the frustrated models such as the triangular antiferromagnet, where they can point to incipient orders. Unlike the other well-studied models, the properties of the BSI model are less well known. Using both PCA and conventional Monte Carlo analysis, we demonstrate that the BSI model shows an absence of phase transition and macroscopic ground-state degeneracy. The failure to capture the 'charge' correlations (vorticity) in the BSI model (XY model) from raw spin configurations points to some of the limitations of PCA. Finally, we employ a nonlinear unsupervised machine learning procedure, the 'antoencoder method', and demonstrate that it too can be trained to capture phase transitions and critical points.« less

Discovering phases, phase transitions, and crossovers through unsupervised machine learning: A critical examination

DOE PAGES

Hu, Wenjian; Singh, Rajiv R. P.; Scalettar, Richard T.

2017-06-19

Here, we apply unsupervised machine learning techniques, mainly principal component analysis (PCA), to compare and contrast the phase behavior and phase transitions in several classical spin models - the square and triangular-lattice Ising models, the Blume-Capel model, a highly degenerate biquadratic-exchange spin-one Ising (BSI) model, and the 2D XY model, and examine critically what machine learning is teaching us. We find that quantified principal components from PCA not only allow exploration of different phases and symmetry-breaking, but can distinguish phase transition types and locate critical points. We show that the corresponding weight vectors have a clear physical interpretation, which ismore » particularly interesting in the frustrated models such as the triangular antiferromagnet, where they can point to incipient orders. Unlike the other well-studied models, the properties of the BSI model are less well known. Using both PCA and conventional Monte Carlo analysis, we demonstrate that the BSI model shows an absence of phase transition and macroscopic ground-state degeneracy. The failure to capture the 'charge' correlations (vorticity) in the BSI model (XY model) from raw spin configurations points to some of the limitations of PCA. Finally, we employ a nonlinear unsupervised machine learning procedure, the 'antoencoder method', and demonstrate that it too can be trained to capture phase transitions and critical points.« less

Discovering phases, phase transitions, and crossovers through unsupervised machine learning: A critical examination

NASA Astrophysics Data System (ADS)

Hu, Wenjian; Singh, Rajiv R. P.; Scalettar, Richard T.

2017-06-01

We apply unsupervised machine learning techniques, mainly principal component analysis (PCA), to compare and contrast the phase behavior and phase transitions in several classical spin models—the square- and triangular-lattice Ising models, the Blume-Capel model, a highly degenerate biquadratic-exchange spin-1 Ising (BSI) model, and the two-dimensional X Y model—and we examine critically what machine learning is teaching us. We find that quantified principal components from PCA not only allow the exploration of different phases and symmetry-breaking, but they can distinguish phase-transition types and locate critical points. We show that the corresponding weight vectors have a clear physical interpretation, which is particularly interesting in the frustrated models such as the triangular antiferromagnet, where they can point to incipient orders. Unlike the other well-studied models, the properties of the BSI model are less well known. Using both PCA and conventional Monte Carlo analysis, we demonstrate that the BSI model shows an absence of phase transition and macroscopic ground-state degeneracy. The failure to capture the "charge" correlations (vorticity) in the BSI model (X Y model) from raw spin configurations points to some of the limitations of PCA. Finally, we employ a nonlinear unsupervised machine learning procedure, the "autoencoder method," and we demonstrate that it too can be trained to capture phase transitions and critical points.

Magnetic behavior of Si-Ge bond in SixGe4-x nano-clusters

NASA Astrophysics Data System (ADS)

Nahali, Masoud; Mehri, Ali

2018-06-01

The structure of SixGe4-x nano-clusters were optimized by MPW1B95 level of theory using MG3S and SDB-aug-cc-PVTZ basis set. The agreement of the calculated ionization and dissociation energies with experimental values validates the reported structures of nano-clusters and justifies the use of hybrid meta density functional method. Since the Si-Si bond is stronger than Si-Ge and Ge-Ge bonds, the Si-Si, Si-Ge, and Ge-Ge diagonal bonds determine the precedence of the stability in these nano-clusters. The hybrid meta density functional calculations were carried out to investigate the adsorption of CO on all possible SixGe4-x nano-clusters. It was found that the silicon atom generally makes a stronger bond with CO than germanium and thereby preferentially affects the shape of structures having higher multiplicity. In Si-Ge structures with higher spin more than 95% of spins accumulate on positions with less bonds to other atoms of the cluster. Through CO adsorption on these clusters bridge structures are made that behave as spin bridge which conduct the spin from the nano-cluster surface to the adsorbate atoms. A better understanding of bridged structures was achieved upon introducing the 'spin bridge' concept. Based on exhaustive spin density analysis, it was found that the reason for the extra negative charge on oxygen in the bridged structures is the relocation of spin from the surface through the bridge.

Current and Future Tests of the Algebraic Cluster Model of12C

NASA Astrophysics Data System (ADS)

Gai, Moshe

2017-07-01

A new theoretical approach to clustering in the frame of the Algebraic Cluster Model (ACM) has been developed. It predicts, in12C, rotation-vibration structure with rotational bands of an oblate equilateral triangular symmetric spinning top with a D 3h symmetry characterized by the sequence of states: 0+, 2+, 3-, 4±, 5- with a degenerate 4+ and 4- (parity doublet) states. Our newly measured {2}2+ state in12C allows the first study of rotation-vibration structure in12C. The newly measured 5- state and 4- states fit very well the predicted ground state rotational band structure with the predicted sequence of states: 0+, 2+, 3-, 4±, 5- with almost degenerate 4+ and 4- (parity doublet) states. Such a D 3h symmetry is characteristic of triatomic molecules, but it is observed in the ground state rotational band of12C for the first time in a nucleus. We discuss predictions of the ACM of other rotation-vibration bands in12C such as the (0+) Hoyle band and the (1-) bending mode with prediction of (“missing 3- and 4-”) states that may shed new light on clustering in12C and light nuclei. In particular, the observation (or non observation) of the predicted (“missing”) states in the Hoyle band will allow us to conclude the geometrical arrangement of the three alpha particles composing the Hoyle state at 7.6542 MeV in12C. We discuss proposed research programs at the Darmstadt S- DALINAC and at the newly constructed ELI-NP facility near Bucharest to test the predictions of the ACM in isotopes of carbon.

Bone Pose Estimation in the Presence of Soft Tissue Artifact Using Triangular Cosserat Point Elements.

PubMed

Solav, Dana; Rubin, M B; Cereatti, Andrea; Camomilla, Valentina; Wolf, Alon

2016-04-01

Accurate estimation of the position and orientation (pose) of a bone from a cluster of skin markers is limited mostly by the relative motion between the bone and the markers, which is known as the soft tissue artifact (STA). This work presents a method, based on continuum mechanics, to describe the kinematics of a cluster affected by STA. The cluster is characterized by triangular cosserat point elements (TCPEs) defined by all combinations of three markers. The effects of the STA on the TCPEs are quantified using three parameters describing the strain in each TCPE and the relative rotation and translation between TCPEs. The method was evaluated using previously collected ex vivo kinematic data. Femur pose was estimated from 12 skin markers on the thigh, while its reference pose was measured using bone pins. Analysis revealed that instantaneous subsets of TCPEs exist which estimate bone position and orientation more accurately than the Procrustes Superimposition applied to the cluster of all markers. It has been shown that some of these parameters correlate well with femur pose errors, which suggests that they can be used to select, at each instant, subsets of TCPEs leading an improved estimation of the underlying bone pose.

Suppression of spin and optical gaps in phosphorene quantum dots

NASA Astrophysics Data System (ADS)

Zhang, Yingjie; Sheng, Weidong

2018-05-01

Electronic structure and optical properties of triangular phosphorene quantum dots have been investigated theoretically. Based on systematic configuration interaction calculations, the ground and excited states of the interacting many-electron system together with its optical absorption spectrum are obtained. For the nanodot with 60 phosphorus atoms in various dielectric environments, it is found that the spin gap of the correlated system surprisingly overlaps its optical gap over a large range of the effective dielectric constant. The overlapping of the spin and optical gaps can be attributed to the fact that the extra correlation energy in the spin singlet almost compensates the exchange energy in the spin triplet in the presence of strong long-range electron-electron interactions. Moreover, both the spin and optical gaps are shown to be greatly suppressed as the screening effect becomes strong. When the dielectric constant decreases below 2.65, it is seen that the spin gap becomes negative and the quantum dot undergoes a phase transition from nonmagnetic to ferromagnetic. Our results are compared with the previous experimental and theoretical works.

Engineered long-range interactions on a 2D array of trapped ions

NASA Astrophysics Data System (ADS)

Britton, Joseph W.; Sawyer, Brian C.; Bollinger, John J.; Freericks, James K.

2014-03-01

Ising interactions are one paradigm used to model quantum magnetism in condensed matter systems. At NIST Boulder we confine and Doppler laser cool hundreds of 9Be+ ions in a Penning trap. The valence electron of each ion behaves as an ideal spin-1/2 particle and, in the limit of weak radial confinement relative to axial confinement, the ions naturally form a two-dimensional triangular lattice. A variable-range anti-ferromagnetic Ising interaction is engineered with a spin-dependent optical dipole force (ODF) through spin-dependent excitation of collective modes of ion motion. We have also exploited this spin-dependent force to perform spectroscopy and thermometry of the normal modes of the trapped ion crystal. The high spin-count and long-range spin-spin couplings achievable in the NIST Penning trap brings within reach simulation of computationally intractable problems in quantum magnetism. Examples include modeling quantum magnetic phase transitions and propagation of spin correlations resulting from a quantum quench. The Penning system may also be amenable to observation of spin-liquid behavior thought to arise in systems where the underlying lattice structure can frustrate long-range ordering. Supported by DARPA OLE and NIST.

Thermodynamic behavior and enhanced magnetocaloric effect in a frustrated spin-1/2 Ising-Heisenberg triangular tube

NASA Astrophysics Data System (ADS)

Alécio, Raphael Cavalcante; Strečka, Jozef; Lyra, Marcelo L.

2018-04-01

The thermodynamic behavior of an Ising-Heisenberg triangular tube with Heisenberg intra-rung and Ising inter-rung interactions is exactly obtained in an external magnetic field within the framework of the transfer-matrix method. We report rigorous results for the temperature dependence of the magnetization, entropy, pair correlations and specific heat, as well as typical iso-entropic curves. The discontinuous field-driven ground-state phase transitions are reflected in some anomalous thermodynamic behavior as for instance a striking low-temperature peak of the specific heat and an enhanced magnetocaloric effect. It is demonstrated that the intermediate magnetization plateaus shrink in and the relevant sharp edges associated with the magnetization jump round off upon increasing temperature.

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

Lu, Yuan; Zuo, Xu, E-mail: xzuo@nankai.edu.cn; Feng, Min

Motivated by recent theoretical predications for Dirac cone in two-dimensional (2D) triangular lattice [H. Ishizuka, Phys. Rev. Lett. 109, 237207 (2012)], first-principles studies are performed to predict Dirac cones in artificial structures of 3d transitional-metals (TM = Ti, V, Cr, Mn, Fe, Co, Ni, and Cu) doped Mg-Al spinels. In investigated artificial structures, TM dopants substitute specific positions of the B sub-lattice in Mg-Al spinel, and form a quasi-2D triangular lattice in the a-b plane. Calculated results illustrate the existence of the spin-polarized Dirac cones formed in d-wave bands at (around) the K-point in the momentum space. The study provides a promisingmore » route for engineering Dirac physics in condensed matters.« less

Partially Disordered Phase in Frustrated Triangular Lattice Antiferromagnet CuFeO 2

NASA Astrophysics Data System (ADS)

Mitsuda, Setsuo; Kasahara, Noriaki; Uno, Takahiro; Mase, Motoshi

1998-12-01

We reinvestigated successive magnetic phase transitions (T N1˜14.0 K, T N2˜10.5 K) in a frustrated triangular lattice antiferromagnet (TLA) CuFeO2 by neutron diffraction measurements using single crystals. The magnetic structure of the intermediate-temperature phase between T N1 and T N2 is found to be a quasi-long range ordered sinusoidally amplitude-modulated structure with a temperature dependent propagation wave vector (q q 0). These features of successive phase transitions are well explained by reinvestigated Monte-Carlo simulation of a 2D Ising TLA with competing exchange interactions up to 3rd neighbors, in spite of the Heisenberg spin character of orbital singlet Fe3+ magnetic ions.

Frustrated magnetism in doped quasi-triangular lattice materials, Cu2(1-x)Zn2x(OH)3NO3/(C7H15COO)

NASA Astrophysics Data System (ADS)

Wu, Jian; Werner, Fletcher; Gangopadhyay, Anup K.; Solin, S. A.

2010-03-01

We have performed DC and AC magnetic susceptibility measurements on the spin S=1/2 quasi-triangular lattice materials Cu2(1-x)Zn2x(OH)3NO3/(C7H15COO). The X-ray diffraction experiments reveal that this class of materials has a crystal structure in P21/m space group, in which Cu^2+ and Zn^2+ ions are arranged on a slightly distorted triangular lattice [1]. Cu2(1-)Zn2x(OH)3NO3 with a short inorganic intercalation NO3 group, have a long-range antiferromagnetic order at low temperature. The Neel temperature TN decreases from 11K to 5.6K while the Curie-Weiss temperature increases from -5.1K to +2.8K as the Zn concentration increases from 0 to 65%. After a longer alkanecarboxylate C7H15COO group was introduced into the interlayer space, a spin-glass like behavior in magnetic properties was observed [2]. The value |θcw /TN| is approximately 20, indicating the materials are in a medium level frustrated state. The onset of a ferromagnetic correlation was found in both DC and AC susceptibility data. The interplay of geometrical frustration and the coexistence of ferromagnetic and antiferromagnetic couplings has driven the materials into a glassy ground state. [1] G. Linder, et al., Journal of Solid State Chemistry (1995) [2] M. A. Girtu et al, Phys Rev B 61,4117(2000).

Supersolid-like magnetic states in a mixed honeycomb-triangular lattice system.

NASA Astrophysics Data System (ADS)

Garlea, Ovidiu

Field-induced magnetic states that occur in layered triangular antiferromagnets have been of broad interest due to the emergence of new exotic phases, such as topologically ordered states and supersolids. Experimental realization of the supersolid states where spin components break simultaneously the translational and rotational symmetries remains scarce. In this context, the mixed vanadate -carbonate K2Mn3(VO4)2CO3 is a very promising system. This compound contains two types of two-dimensional layers alternately stacked along the crystallographic c-axis: one layer consists of a honeycomb web structure made of edge sharing MnO6 octahedra, while the other consists of MnO5 trigonal bipyramids linked by [CO3] triangles to form a triangular magnetic lattice. Magnetization and heat capacity measurements reveal a complex magnetic phase diagram that includes three phase transition associated with sequential long range magnetic ordering of the different sublattices. The lowest temperature state resembles a supersolid state that was predicted to occur in two-dimensional frustrated magnet with easy axis anisotropy. Such a supersolid phase is defined by a commensurate √3× √3 magnetic superlattice, where two thirds of the spins are canted away from the easy axis direction. Applied magnetic field destabilizes this ordered state and induces a cascade of new exotic magnetic ground states. The nature of these field-induced magnetic states is evaluated by using neutron scattering techniques. Work at the Oak Ridge National Laboratory was sponsored by the US Department of Energy, Office of Science, Basic Energy Sciences, Scientific User Facilities Division and Materials Sciences and Engineering Division.

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.

Communication: Spin densities within a unitary group based spin-adapted open-shell coupled-cluster theory: Analytic evaluation of isotropic hyperfine-coupling constants for the combinatoric open-shell coupled-cluster scheme

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

Datta, Dipayan, E-mail: datta.dipayan@gmail.com; Gauss, Jürgen, E-mail: gauss@uni-mainz.de

We report analytical calculations of isotropic hyperfine-coupling constants in radicals using a spin-adapted open-shell coupled-cluster theory, namely, the unitary group based combinatoric open-shell coupled-cluster (COSCC) approach within the singles and doubles approximation. A scheme for the evaluation of the one-particle spin-density matrix required in these calculations is outlined within the spin-free formulation of the COSCC approach. In this scheme, the one-particle spin-density matrix for an open-shell state with spin S and M{sub S} = + S is expressed in terms of the one- and two-particle spin-free (charge) density matrices obtained from the Lagrangian formulation that is used for calculating themore » analytic first derivatives of the energy. Benchmark calculations are presented for NO, NCO, CH{sub 2}CN, and two conjugated π-radicals, viz., allyl and 1-pyrrolyl in order to demonstrate the performance of the proposed scheme.« less

Entanglement entropy of critical spin liquids.

PubMed

Zhang, Yi; Grover, Tarun; Vishwanath, Ashvin

2011-08-05

Quantum spin liquids are phases of matter whose internal structure is not captured by a local order parameter. Particularly intriguing are critical spin liquids, where strongly interacting excitations control low energy properties. Here we calculate their bipartite entanglement entropy that characterizes their quantum structure. In particular we calculate the Renyi entropy S(2) on model wave functions obtained by Gutzwiller projection of a Fermi sea. Although the wave functions are not sign positive, S(2) can be calculated on relatively large systems (>324 spins) using the variational Monte Carlo technique. On the triangular lattice we find that entanglement entropy of the projected Fermi sea state violates the boundary law, with S(2) enhanced by a logarithmic factor. This is an unusual result for a bosonic wave function reflecting the presence of emergent fermions. These techniques can be extended to study a wide class of other phases.

Spin wave Feynman diagram vertex computation package

NASA Astrophysics Data System (ADS)

Price, Alexander; Javernick, Philip; Datta, Trinanjan

Spin wave theory is a well-established theoretical technique that can correctly predict the physical behavior of ordered magnetic states. However, computing the effects of an interacting spin wave theory incorporating magnons involve a laborious by hand derivation of Feynman diagram vertices. The process is tedious and time consuming. Hence, to improve productivity and have another means to check the analytical calculations, we have devised a Feynman Diagram Vertex Computation package. In this talk, we will describe our research group's effort to implement a Mathematica based symbolic Feynman diagram vertex computation package that computes spin wave vertices. Utilizing the non-commutative algebra package NCAlgebra as an add-on to Mathematica, symbolic expressions for the Feynman diagram vertices of a Heisenberg quantum antiferromagnet are obtained. Our existing code reproduces the well-known expressions of a nearest neighbor square lattice Heisenberg model. We also discuss the case of a triangular lattice Heisenberg model where non collinear terms contribute to the vertex interactions.

Dynamics of the Spin Liquid Phase of Cs2CuCl4

NASA Astrophysics Data System (ADS)

Ma, Ookie; Vachon, Marc-Andre; Mitrovi{Ć}, Vesna F.; Marston, Brad

2008-03-01

The dynamics of a spin-liquid phase of an antiferromagnet on the anisotropic triangular lattice and in a magnetic field are studied with a combination of Gutzwiller-projected wavefunctions and mean-field theory. Candidate ground states that support fermionic gapless spinon excitations include four different U(1) spin liquidsootnotetextY. Zhou, X. G. Wen, cond-mat/0210662 (2003).. The lattice and the states interpolate between limiting cases of 1D decoupled chains (J/J^' = 0) and the isotropic 2D square lattice (J/J^'= ∞). Parameters of the mean field theory are chosen to minimize the ground state energy of the corresponding Gutzwiller-projected wavefunction. The spin-lattice relaxation rate 1/T1, calculated within the mean-field approximation, is compared to NMR measurementsootnotetextM. A. Vachon, O. Ma, J. B. Marston, V. F. Mitrovi'c, unpublished (2007). in the spin liquid phase of Cs2CuCl4ootnotetextY. Tokiwa, T. Radu, R. Coldea, H. Wilhelm, Z. Tylczynski, F. Steglich, PRB 73, 134414 (2006)..

Polarized neutron scattering studies of chiral criticality, and new universality classes of phase transitions

NASA Astrophysics Data System (ADS)

Plakhty, V. P.; Wosnitza, J.; Kulda, J.; Brückel, Th.; Schweika, W.; Visser, D.; Gavrilov, S. V.; Moskvin, E. V.; Kremer, R. K.; Banks, M. G.

2006-11-01

Using a novel polarised neutron scattering technique, the critical exponents for the spin chirality and chiral susceptibility are determined for the triangular lattice antiferromagnet (TLA) CsMnBr 3 in the ranges of reduced temperature τ>10 -3 and τ>7×10 -3, respectively. Their values, βC=0.44(2) and γC=0.85(3), together with the scaling relation α+2β+γ=2.13(9), including the critical exponent where α for the specific heat, prove that the spin-ordering transition belongs to the XY chiral universality class. In the case of helimagnet Ho, it is found that β-2β=0.14(4), where β is the staggered magnetisation exponent. The scaling relation α+2β+γ=2 could be fulfilled with a reasonable α=0.23(4), although for the chiral critical exponents βC=0.90(2) and γC=0.69(5) one needs α=-0.49(5) in contradiction with any experimental data. As the scaling relation always holds, we assume that the spin-ordering transition in Ho is of the first order. In the quantum antiferromagnet CsCuCl 3, a triangular spin order coexists with a long-period Dzyaloshinskii helix. The Dzyaloshinskii axial vector should remove the helix chiral degeneracy, which has not been observed in reality. The critical exponent β=0.22(2) is found to be in agreement with the XY chiral scenario for a TLA. Chiral scattering above TN is very weak, probably being masked by zero-point quantum fluctuations. A modulation of the crystal structure with the periodicity of the helix is observed, indicating strong coupling of the Dzyaloshinskii-Moriya interaction with the lattice.

[Cu 32(H) 20{S 2P(O i Pr) 2 } 12 ]: The Largest Number of Hydrides Recorded in a Molecular Nanocluster by Neutron Diffraction

DOE PAGES

Dhayal, Rajendra S.; Liao, Jian-Hong; Kahlal, Samia; ...

2015-04-20

An air- and moisture-stable nanoscale polyhydrido copper cluster [Cu 32(H) 20{S 2P(O i Pr) 2 } 12 ] (1 H) was synthesized and structurally characterized. The molecular structure of 1 H exhibits a hexacapped pseudo-rhombohedral core of 14 Cu atoms sandwiched between two nestlike triangular cupola fragments of (2x9) Cu atoms in an elongated triangular gyrobicupola polyhedron. The discrete Cu 32 cluster is stabilized by 12 dithiophosphate ligands and a record number of 20 hydride ligands, which were found by high-resolution neutron diffraction to exhibit tri-, tetra-, and pentacoordinated hydrides in capping and interstitial modes. We conclude that this resultmore » was further supported by a density functional theory investigation on the simplified model [Cu 32(H) 20(S 2PH 2) 12].« less

Spin effects in transport through triangular quantum dot molecule in different geometrical configurations

NASA Astrophysics Data System (ADS)

Wrześniewski, Kacper; Weymann, Ireneusz

2015-07-01

We analyze the spin-resolved transport properties of a triangular quantum dot molecule weakly coupled to external ferromagnetic leads. The calculations are performed by using the real-time diagrammatic technique up to the second-order of perturbation theory, which enables a description of both the sequential and cotunneling processes. We study the behavior of the current and differential conductance in the parallel and antiparallel magnetic configurations, as well as the tunnel magnetoresistance (TMR) and the Fano factor in both the linear and nonlinear response regimes. It is shown that the transport characteristics depend greatly on how the system is connected to external leads. Two specific geometrical configurations of the device are considered—the mirror one, which possesses the reflection symmetry with respect to the current flow direction and the fork one, in which this symmetry is broken. In the case of first configuration we show that, depending on the bias and gate voltages, the system exhibits both enhanced TMR and super-Poissonian shot noise. On the other hand, when the system is in the second configuration, we predict a negative TMR and a negative differential conductance in certain transport regimes. The mechanisms leading to those effects are thoroughly discussed.

Solution to the sign problem in a frustrated quantum impurity model

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

Hann, Connor T., E-mail: connor.hann@yale.edu; Huffman, Emilie; Chandrasekharan, Shailesh

2017-01-15

In this work we solve the sign problem of a frustrated quantum impurity model consisting of three quantum spin-half chains interacting through an anti-ferromagnetic Heisenberg interaction at one end. We first map the model into a repulsive Hubbard model of spin-half fermions hopping on three independent one dimensional chains that interact through a triangular hopping at one end. We then convert the fermion model into an inhomogeneous one dimensional model and express the partition function as a weighted sum over fermion worldline configurations. By imposing a pairing of fermion worldlines in half the space we show that all negative weightmore » configurations can be eliminated. This pairing naturally leads to the original frustrated quantum spin model at half filling and thus solves its sign problem.« less

Efficient Organometallic Spin Filter between Single-Wall Carbon Nanotube or Graphene Electrodes

NASA Astrophysics Data System (ADS)

Koleini, Mohammad; Paulsson, Magnus; Brandbyge, Mads

2007-05-01

We present a theoretical study of spin transport in a class of molecular systems consisting of an organometallic benzene-vanadium cluster placed in between graphene or single-wall carbon-nanotube-model contacts. Ab initio modeling is performed by combining spin density functional theory and nonequilibrium Green’s function techniques. We consider weak and strong cluster-contact bonds. Depending on the bonding we find from 73% (strong bonds) up to 99% (weak bonds) spin polarization of the electron transmission, and enhanced polarization with increased cluster length.

Relay entanglement and clusters of correlated spins

NASA Astrophysics Data System (ADS)

Doronin, S. I.; Zenchuk, A. I.

2018-06-01

Considering a spin-1/2 chain, we suppose that the entanglement passes from a given pair of particles to another one, thus establishing the relay transfer of entanglement along the chain. Therefore, we introduce the relay entanglement as a sum of all pairwise entanglements in a spin chain. For more detailed studying the effects of remote pairwise entanglements, we use the partial sums collecting entanglements between the spins separated by up to a certain number of nodes. The problem of entangled cluster formation is considered, and the geometric mean entanglement is introduced as a characteristic of quantum correlations in a cluster. Generally, the lifetime of a cluster decreases with an increase in its size.

Systematic approaches to layered materials with strong electron correlations

NASA Astrophysics Data System (ADS)

Chung, Chung-Hou

I present systematic large-N approaches to study the ground state magnetic orderings and charge transport of layered materials with strong electron correlations, including the organic material kappa-(BEDT-TTF)2X, and the antiferromagnetic insulators Cs2CuCl4 and SrCu2(BO3) 2. I model the electronic properties of the organic materials kappa-(BEDT-TTF) 2X with a fermionic SU(N) Hubbard-Heisenberg model on an anisotropic triangular lattice. The ground state phase diagram shows a metal-insulator transition and a depression of the density of states in the metallic phase which are consistent with the experiments. The magnetic properties of kappa-(BEDT-TTF) 2X are modeled by a bosonic Sp(N) quantum Heisenberg antiferromagnet on the same lattice. The phase diagram consists of five different phases as a function of the size of the spin and the degree of frustration: the Neel ordered phase, a (pi, pi) short-range-order (SRO) phase, an incommensurate (q, q) long-range-order (LRO) phase, a (q, q) SRO phase, and a decoupled chain phase. I apply the same Sp(N) approach on the same triangular lattice to model the magnetic properties of Cs2CuCl 4 both with and without a magnetic field. At zero field, I find the ground state either exhibits incommensurate spin order, or is in a quantum disordered phase with deconfined spin-1/2 excitations and topological order. The Sp(N) calculation of spin excitation spectrum shows a large upward quantum renormalization consistent with that seen in experiments. For fields perpendicular to the plane of spin rotation, I find that the spins form an incommensurate "cone" of polarization up to a saturation field where all spins are fully polarized. There is a large quantum renormalization of the zero-field incommensuration. The results are in apparent agreement with neutron scattering experiments. Finally, the magnetic properties of the insulator SrCu2(BO 3)2 is modeled by the Sp(N) quantum antiferromagnet on the Shastry-Sutherland lattice. In addition to the familiar Neel and dimer phases, I find a confining phase with plaquette order, and a topologically ordered phase with deconfined S = 1/2 spinons and helical spin correlations. The deconfined phase is contiguous to the dimer phase, and in a regime of couplings close to those appropriate for the material.

Experimental and theoretical investigation of the magnetization dynamics of an artificial square spin ice cluster

NASA Astrophysics Data System (ADS)

Pohlit, Merlin; Stockem, Irina; Porrati, Fabrizio; Huth, Michael; Schröder, Christian; Müller, Jens

2016-10-01

We study the magnetization dynamics of a spin ice cluster which is a building block of an artificial square spin ice fabricated by focused electron-beam-induced deposition both experimentally and theoretically. The spin ice cluster is composed of twelve interacting Co nanoislands grown directly on top of a high-resolution micro-Hall sensor. By employing micromagnetic simulations and a macrospin model, we calculate the magnetization and the experimentally investigated stray field emanating from a single nanoisland. The parameters determined from a comparison with the experimental hysteresis loop are used to derive an effective single-dipole macrospin model that allows us to investigate the dynamics of the spin ice cluster. Our model reproduces the experimentally observed non-deterministic sequences in the magnetization curves as well as the distinct temperature dependence of the hysteresis loop.

High magnetic field magnetization of a new triangular lattice antiferromagnet

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

Zhou, H. D.; Stritzinger, Laurel Elaine Winter; Harrison, Neil

2017-03-23

In CsV(MoO 4) 2, the magnetic V 3+ ions with octahedral oxygen-coordination form a geometrically frustrated triangular lattice. So fare, there is no magnetic properties reported on it. Recently, we successfully grew single crystals of CsV(MoO 4) 2 by using flux method. The susceptibility shows a sharp drop around 24 K, representing a long range magnetic ordering. To understand the physical properties of this new triangular lattice antiferromagnet (TLAF), we pursued high field magnetization measurements to answer two questions: (i) what is the saturation field, which will be very useful to calculate the exchange interaction of the system? (ii) Willmore » it exhibit spin state transition, such as the up up down phase with 1/3-saturation moment as other TLAFs? Recently, we performed VSM measurements in Cell 8, Tallahassee, NHMFL, the results show that the magnetization reaches 0.38 MuB at 34 T, which is just 19% of the full moment of 2 MuB for V 3+ (3d 2) ions. Apparently we need higher field to reach 1/3 value or full moment.« less

Rotational spectroscopic study of carbonyl sulfide solvated with hydrogen molecules.

PubMed

Michaud, Julie M; Jäger, Wolfgang

2008-10-14

Rotational spectra of small-sized (H(2))(N)-OCS clusters with N = 2-7 were measured using a pulsed-jet Fourier transform microwave spectrometer. These include spectra of pure (para-H(2))(N)-OCS clusters, pure (ortho-H(2))(N)-OCS clusters, and mixed ortho-H(2) and para-H(2) containing clusters. The rotational lines of ortho-H(2) molecules containing clusters show proton spin-proton spin hyperfine structure, and the pattern evolves as the number of ortho-H(2) molecules in the cluster increases. Various isotopologues of the clusters were investigated, including those with O(13)CS, OC(33)S, OC(34)S, and O(13)C(34)S. Nuclear quadrupole hyperfine structures of rotational transitions were observed for (33)S (nuclear spin quantum number I = 3/2) containing isotopologues. The (33)S nuclear quadrupole coupling constants are compared to the corresponding constant of the OCS monomer and those of the He(N)-OCS clusters. The assignment of the number of solvating hydrogen molecules N is supported by the analyses of the proton spin-proton spin hyperfine structures of the mixed clusters, the dependence of line intensities on sample conditions (pressure and concentrations), and the agreement of the (para-H(2))(N)-OCS and (ortho-H(2))(N)-OCS rotational constants with those from a previous infrared study [J. Tang and A. R. W. McKellar, J. Chem. Phys. 121, 3087 (2004)].

Singular ferromagnetic susceptibility of the transverse-field Ising antiferromagnet on the triangular lattice

NASA Astrophysics Data System (ADS)

Biswas, Sounak; Damle, Kedar

2018-02-01

A transverse magnetic field Γ is known to induce antiferromagnetic three-sublattice order of the Ising spins σz in the triangular lattice Ising antiferromagnet at low enough temperature. This low-temperature order is known to melt on heating in a two-step manner, with a power-law ordered intermediate temperature phase characterized by power-law correlations at the three-sublattice wave vector Q : <σz(R ⃗) σz(0 ) > ˜cos(Q .R ⃗) /|R⃗| η (T ) with the temperature-dependent power-law exponent η (T )∈(1 /9 ,1 /4 ) . Here, we use a quantum cluster algorithm to study the ferromagnetic easy-axis susceptibility χu(L ) of an L ×L sample in this power-law ordered phase. Our numerical results are consistent with a recent prediction of a singular L dependence χu(L ) ˜L2 -9 η when η (T ) is in the range (1 /9 ,2 /9 ) . This finite-size result implies, via standard scaling arguments, that the ferromagnetic susceptibility χu(B ) to a uniform field B along the easy axis is singular at intermediate temperatures in the small B limit, χu(B ) ˜|B| -4/-18 η 4 -9 η for η (T )∈(1 /9 ,2 /9 ) , although there is no ferromagnetic long-range order in the low temperature state. Additionally we establish similar two-step melting behavior (via a study of the order parameter susceptibility χQ) in the case of the ferrimagnetic three-sublattice ordered phase which is stabilized by ferromagnetic next-neighbor couplings (J2) and confirm that the ferromagnetic susceptibility obeys the predicted singular form in the associated power-law ordered phase.

Bold Diagrammatic Monte Carlo for Fermionic and Fermionized Systems

NASA Astrophysics Data System (ADS)

Svistunov, Boris

2013-03-01

In three different fermionic cases--repulsive Hubbard model, resonant fermions, and fermionized spins-1/2 (on triangular lattice)--we observe the phenomenon of sign blessing: Feynman diagrammatic series features finite convergence radius despite factorial growth of the number of diagrams with diagram order. Bold diagrammatic Monte Carlo technique allows us to sample millions of skeleton Feynman diagrams. With the universal fermionization trick we can fermionize essentially any (bosonic, spin, mixed, etc.) lattice system. The combination of fermionization and Bold diagrammatic Monte Carlo yields a universal first-principle approach to strongly correlated lattice systems, provided the sign blessing is a generic fermionic phenomenon. Supported by NSF and DARPA

Divalent metal ions modulated strong frustrated M(II)-Fe(III)3O (M = Fe, Mn, Mg) chains with metamagnetism only in a mixed valence iron complex.

PubMed

Wu, Qi-Long; Han, Song-De; Wang, Qing-Lun; Zhao, Jiong-Peng; Ma, Feng; Jiang, Xue; Liu, Fu-Chen; Bu, Xian-He

2015-10-25

Linking magnetically frustrated triangular FeO units by divalent metal ions (M(II) = Fe(II) for 1, Mn(II) for 2) gives isostructural 1D spin chains. Strong antiferromagnetic interactions were found in these complexes with significant frustrations but very interesting ferrimagnetic like transition and metamagnetism were found in mixed valence 1. By comparing the magnetic behaviours with isostructural complex 3 (with M(II) = Mg(II)), it is proposed that the spins of Fe(II) ions and Mn(II) ions have ferromagnetic and antiferromagnetic contributions respectively.

Ising antiferromagnet on the Archimedean lattices.

PubMed

Yu, Unjong

2015-06-01

Geometric frustration effects were studied systematically with the Ising antiferromagnet on the 11 Archimedean lattices using the Monte Carlo methods. The Wang-Landau algorithm for static properties (specific heat and residual entropy) and the Metropolis algorithm for a freezing order parameter were adopted. The exact residual entropy was also found. Based on the degree of frustration and dynamic properties, ground states of them were determined. The Shastry-Sutherland lattice and the trellis lattice are weakly frustrated and have two- and one-dimensional long-range-ordered ground states, respectively. The bounce, maple-leaf, and star lattices have the spin ice phase. The spin liquid phase appears in the triangular and kagome lattices.

Ising antiferromagnet on the Archimedean lattices

NASA Astrophysics Data System (ADS)

Yu, Unjong

2015-06-01

Geometric frustration effects were studied systematically with the Ising antiferromagnet on the 11 Archimedean lattices using the Monte Carlo methods. The Wang-Landau algorithm for static properties (specific heat and residual entropy) and the Metropolis algorithm for a freezing order parameter were adopted. The exact residual entropy was also found. Based on the degree of frustration and dynamic properties, ground states of them were determined. The Shastry-Sutherland lattice and the trellis lattice are weakly frustrated and have two- and one-dimensional long-range-ordered ground states, respectively. The bounce, maple-leaf, and star lattices have the spin ice phase. The spin liquid phase appears in the triangular and kagome lattices.

Asymmetric Quintuplet Condensation in the Frustrated S=1 Spin Dimer Compound Ba3Mn2O8

NASA Astrophysics Data System (ADS)

Samulon, E. C.; Kohama, Y.; McDonald, R. D.; Shapiro, M. C.; Al-Hassanieh, K. A.; Batista, C. D.; Jaime, M.; Fisher, I. R.

2009-07-01

Ba3Mn2O8 is a spin-dimer compound based on pairs of S=1, 3d2, Mn5+ ions arranged on a triangular lattice. Antiferromagnetic intradimer exchange leads to a singlet ground state in zero field, with excited triplet and quintuplet states at higher energy. High field thermodynamic measurements are used to establish the phase diagram, revealing a substantial asymmetry of the quintuplet condensate. This striking effect, all but absent for the triplet condensate, is due to a fundamental asymmetry in quantum fluctuations of the paramagnetic phases near the various critical fields.

Dirac cones in artificial structures of 3d transitional-metals doped Mg-Al spinels

NASA Astrophysics Data System (ADS)

Lu, Yuan; Feng, Min; Shao, Bin; Zuo, Xu

2014-05-01

Motivated by recent theoretical predications for Dirac cone in two-dimensional (2D) triangular lattice [H. Ishizuka, Phys. Rev. Lett. 109, 237207 (2012)], first-principles studies are performed to predict Dirac cones in artificial structures of 3d transitional-metals (TM = Ti, V, Cr, Mn, Fe, Co, Ni, and Cu) doped Mg-Al spinels. In investigated artificial structures, TM dopants substitute specific positions of the B sub-lattice in Mg-Al spinel, and form a quasi-2D triangular lattice in the a-b plane. Calculated results illustrate the existence of the spin-polarized Dirac cones formed in d-wave bands at (around) the K-point in the momentum space. The study provides a promising route for engineering Dirac physics in condensed matters.

Spin vectors in the Koronis family: III. (832) Karin

NASA Astrophysics Data System (ADS)

Slivan, Stephen M.; Molnar, Lawrence A.

2012-08-01

Studies of asteroid families constrain models of asteroid collisions and evolution processes, and the Karin cluster within the Koronis family is among the youngest families known (Nesvorný, D., Bottke, Jr., W.F., Dones, L., Levison, H.F. [2002]. Nature 417, 720-722). (832) Karin itself is by far the largest member of the Karin cluster, thus knowledge of Karin's spin vector is important to constrain family formation and evolution models that include spin, and to test whether its spin properties are consistent with the Karin cluster being a very young family. We observed rotation lightcurves of Karin during its four consecutive apparitions in 2006-2009, and combined the new observations with previously published lightcurves to determine its spin vector orientation and preliminary model shape. Karin is a prograde rotator with a period of (18.352 ± 0.003) h, spin obliquity near (42 ± 5)°, and pole ecliptic longitude near either (52 ± 5)° or (230 ± 5)°. The spin vector and shape results for Karin will constrain models of family formation that include spin properties; in the meantime we briefly discuss Karin's own spin in the context of those of other members of the Karin cluster and the parent body's siblings in the Koronis family.

Eating a planet and spinning up

NASA Astrophysics Data System (ADS)

Qureshi, Ahmed; Naoz, Smadar; Shkolnik, Evgenya L.

2018-01-01

One of the predictions of high eccentricity planetary migration is that many planets will end up plunging into their host stars. We investigate the consequence of planetary mergers on their stellar hosts’ spin-period. Energy and angular momentum conservation yield that a planet consumption by a star will spin-up of the star. We find that our calculations align with the observed bifurcation in the stellar spin-period in young clusters. After a Sun-like star has eaten a planet, it will then, spin down due to magnetic braking, consistent with the observed lack of fast rotators in old clusters. The agreement between the calculations presented here and the observed spin-period of stars in young clusters provides circumstantial evidence that planetary accretion onto their host stars is a generic feature in planetary-system evolution.

Correlated impurities and intrinsic spin-liquid physics in the kagome material herbertsmithite

DOE PAGES

Han, Tian-Heng; Norman, M. R.; Wen, J. -J.; ...

2016-08-18

Low energy inelastic neutron scattering on single crystals of the kagome spin-liquid compound ZnCu 3(OD) 6Cl 2 (herbertsmithite) reveals in this paper antiferromagnetic correlations between impurity spins for energy transfers h(with stroke)ω < 0.8 meV (~ J/20). The momentum dependence differs significantly from higher energy scattering which arises from the intrinsic kagome spins. The low energy fluctuations are characterized by diffuse scattering near wave vectors (100) and (00 3/2), which is consistent with antiferromagnetic correlations between pairs of nearest-neighbor Cu impurities on adjacent triangular (Zn) interlayers. The corresponding impurity lattice resembles a simple cubic lattice in the dilute limit belowmore » the percolation threshold. Such an impurity model can describe prior neutron, NMR, and specific heat data. The low energy neutron data are consistent with the presence of a small spin gap (Δ ~ 0.7 meV) in the kagome layers, similar to that recently observed by NMR. Finally, the ability to distinguish the scattering due to Cu impurities from that of the planar kagome Cu spins provides an important avenue for probing intrinsic spin-liquid physics.« less

Experimental and theoretical investigation of the magnetization dynamics of an artificial square spin ice cluster

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

Pohlit, Merlin, E-mail: pohlit@physik.uni-frankfurt.de; Porrati, Fabrizio; Huth, Michael

We study the magnetization dynamics of a spin ice cluster which is a building block of an artificial square spin ice fabricated by focused electron-beam-induced deposition both experimentally and theoretically. The spin ice cluster is composed of twelve interacting Co nanoislands grown directly on top of a high-resolution micro-Hall sensor. By employing micromagnetic simulations and a macrospin model, we calculate the magnetization and the experimentally investigated stray field emanating from a single nanoisland. The parameters determined from a comparison with the experimental hysteresis loop are used to derive an effective single-dipole macrospin model that allows us to investigate the dynamicsmore » of the spin ice cluster. Our model reproduces the experimentally observed non-deterministic sequences in the magnetization curves as well as the distinct temperature dependence of the hysteresis loop.« less

Strain-induced phase transition and electron spin-polarization in graphene spirals

PubMed Central

Zhang, Xiaoming; Zhao, Mingwen

2014-01-01

Spin-polarized triangular graphene nanoflakes (t-GNFs) serve as ideal building blocks for the long-desired ferromagnetic graphene superlattices, but they are always assembled to planar structures which reduce its mechanical properties. Here, by joining t-GNFs in a spiral way, we propose one-dimensional graphene spirals (GSs) with superior mechanical properties and tunable electronic structures. We demonstrate theoretically the unique features of electron motion in the spiral lattice by means of first-principles calculations combined with a simple Hubbard model. Within a linear elastic deformation range, the GSs are nonmagnetic metals. When the axial tensile strain exceeds an ultimate strain, however, they convert to magnetic semiconductors with stable ferromagnetic ordering along the edges. Such strain-induced phase transition and tunable electron spin-polarization revealed in the GSs open a new avenue for spintronics devices. PMID:25027550

Strain-induced phase transition and electron spin-polarization in graphene spirals.

PubMed

Zhang, Xiaoming; Zhao, Mingwen

2014-07-16

Spin-polarized triangular graphene nanoflakes (t-GNFs) serve as ideal building blocks for the long-desired ferromagnetic graphene superlattices, but they are always assembled to planar structures which reduce its mechanical properties. Here, by joining t-GNFs in a spiral way, we propose one-dimensional graphene spirals (GSs) with superior mechanical properties and tunable electronic structures. We demonstrate theoretically the unique features of electron motion in the spiral lattice by means of first-principles calculations combined with a simple Hubbard model. Within a linear elastic deformation range, the GSs are nonmagnetic metals. When the axial tensile strain exceeds an ultimate strain, however, they convert to magnetic semiconductors with stable ferromagnetic ordering along the edges. Such strain-induced phase transition and tunable electron spin-polarization revealed in the GSs open a new avenue for spintronics devices.

The stabilization mechanism of titanium cluster

NASA Astrophysics Data System (ADS)

Sun, Houqian; Ren, Yun; Hao, Yuhua; Wu, Zhaofeng; Xu, Ning

2015-05-01

A systematic and comparative theoretical study on the stabilization mechanism of titanium cluster has been performed by selecting the clusters Tin (n=3, 4, 5, 7, 13, 15 and 19) as representatives in the framework of density-functional theory. For small clusters Tin (n=3, 4 and 5), the binding energy gain due to spin polarization is substantially larger than that due to structural distortion. For medium clusters Ti13 and Ti15, both have about the same contribution. For Tin (n=4, 5, 13 and 15), when the undistorted high symmetric structure with spin-polarization is changed into the lowest energy structure, the energy level spelling due to distortion fails to reverse the level order of occupied and unoccupied molecular orbital (MO) of two type spin states, the spin configuration remains unchanged. In spin restricted and undistorted high symmetric structure, d orbitals participate in the hybridization in MOs, usually by way of a less distorted manner, and weak bonds are formed. In contrast, d orbitals take part in the formation of MOs in the ground state structure, usually in a distorted manner, and strong covalent metallic bonds are formed.

Structure-related frustrated magnetism of nanosized polyoxometalates: aesthetics and properties in harmony.

PubMed

Kögerler, Paul; Tsukerblat, Boris; Müller, Achim

2010-01-07

The structural versatility characterizing polyoxometalate chemistry, in combination with the option to deliberately use well-defined building blocks, serves as the foundation for the generation of a large family of magnetic clusters, frequently comprising highly symmetric spin arrays. If the spin centers are coupled by antiferromagnetic exchange, some of these systems exhibit spin frustration, which can result in novel magnetic properties of purely molecular origins. We discuss here the magnetic properties of selected nanosized polyoxometalate clusters featuring spin triangles as their magnetic 'building blocks' or fragments. This includes unique porous Keplerate clusters of the type {(Mo)Mo(5)}(12)M(30) (M = Fe(III), Cr(III), V(IV)) with the spin centers defining a regular icosidodecahedron and the {V(15)As(6)}-type cluster sphere containing a single equilateral spin triangle; these species are widely discussed and studied in the literature for their role in materials science as molecular representations of Kagomé lattices and in relation to quantum computing, respectively. Exhibiting fascinating and unique structural features, these magnetic molecules allow the study of the implications of frustrated spin ordering. Furthermore, this perspective covers the impact of spin frustration on the degeneracy of the ground state and related problems, namely strong magnetic anisotropy and the interplay of antisymmetric exchange and structural Jahn-Teller effects.

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.

Recent advances in spin-free state-specific and state-universal multi-reference coupled cluster formalisms: A unitary group adapted approach

NASA Astrophysics Data System (ADS)

Maitra, Rahul; Sinha, Debalina; Sen, Sangita; Shee, Avijit; Mukherjee, Debashis

2012-06-01

We present here the formulations and implementations of Mukherjee's State-Specific and State-Universal Multi-reference Coupled Cluster theories, which are explicitly spin free being obtained via the Unitary Group Adapted (UGA) approach, and thus, do not suffer from spin-contamination. We refer to them as UGA-SSMRCC and UGASUMRCC respectively. We propose a new multi-exponential cluster Ansatz analogous to but different from the one suggested by Jeziorski and Monkhorst (JM). Unlike the JM Ansatz, our choice involves spin-free unitary generators for the cluster operators and we replace the traditional exponential structure for the wave-operator by a suitable normal ordered exponential. We sketch the consequences of choosing our Ansatz, which leads to fully spin-free finite power series structure of the direct term of the MRCC equations. The UGA-SUMRCC follows from a suitable hierarchical generation of the cluster amplitudes of increasing rank, while the UGA-SSMRCC requires suitable sufficiency conditions to arrive at a well-defined set of equations for the cluster amplitudes. We discuss two distinct and inequivalent sufficiency conditions and their pros and cons. We also discuss a variant of the UGA-SSMRCC, where the number of cluster amplitudes can be drastically reduced by internal contraction of the two-body inactive cluster amplitudes. These are the most numerous, and thus a spin-free internally contracted description will lead to a high speed-up factor. We refer to this as ICID-UGA-SSMRCC. Essentially the same mathematical manipulations provide us with the UGA-SUMRCC theory as well. Pilot numerical results are presented to indicate the promise and the efficacy of all the three methods.

Frozen State and Spin Liquid Physics in Na_{4}Ir_{3}O_{8}: An NMR Study.

PubMed

Shockley, A C; Bert, F; Orain, J-C; Okamoto, Y; Mendels, P

2015-07-24

Na_{4}Ir_{3}O_{8} is a unique case of a hyperkagome 3D corner sharing triangular lattice that can be decorated with quantum spins. It has spurred a lot of theoretical interest as a spin liquid candidate. We present a comprehensive set of NMR data taken on both the ^{23}Na and ^{17}O sites. We show that disordered magnetic freezing of all Ir sites sets in below T_{f}~7 K, well below J=300 K, with a drastic slowing down of fluctuations to a static state revealed by our T_{1} measurements. Above typically 2T_{f}, physical properties are relevant to the spin liquid state induced by this exotic geometry. While the shift data show that the susceptibility levels off below 80 K, 1/T_{1} has little variation from 300 K to 2T_{f}. We discuss the implication of our results in the context of published experimental and theoretical work.

Transition-metal oxides with triangular lattices: generation of new magnetic and electronic properties.

PubMed

Maignan, A; Kobayashi, W; Hébert, S; Martinet, G; Pelloquin, D; Bellido, N; Simon, Ch

2008-10-06

The search for multifunctional materials as multiferroics to be applied in microelectronic or for new, chemically stable and nontoxic, thermoelectric materials to recover waste heat is showing a common interest in the oxides whose structures contain a triangular network of transition-metal cations. To illustrate this point, two ternary systems, Ba-Co-O and Ca-Co-O, have been chosen. It is shown that new phases with a complex triangular structure can be discovered, for instance, by introduction of Ga (3+) into the Ba-Co-O system to stabilize Ba 6Ga 2Co 11O 26 and Ba 2GaCo 8O 14, which both belong to a large family of compounds with formula [Ba(Co,Ga)O 3-delta] n [BaCo 8O 11]. In the latter, both sublattices contain triangular networks derived from the hexagonal perovskite and the spinel structure. Among the hexagonal perovskite, the Ca 3Co 2O 6 crystals give clear evidence where the coupling of charges and spins is at the origin of a magnetocapacitance effect. In particular, the ferrimagnetic to ferromagnetic transition, with a one-third plateau on the M( H) curve characteristic of triangular magnetism, is accompanied by a peak in the dielectric constant. A second class of cobaltites is the focus of much interest. Their 2D structure, containing CoO 2 planes isostructural to a CdI 2 slice that are stacked in an incommensurate way with rock salt type layers, is referred to misfit cobaltite. The 2D triangular network of edge-shared CoO 6 octahedra is believed to be responsible for large values of the Seebeck coefficient and low electrical resistivity. A clear relationship between the structuresincommensurability ratiosand the electronic properties is evidenced, showing that the charge carrier concentration can be tuned via the control of the ionic radius of the cations in the separating layers.

Entanglement and magnetism in high-spin graphene nanodisks

NASA Astrophysics Data System (ADS)

Hagymási, I.; Legeza, Ö.

2018-01-01

We investigate the ground-state properties of triangular graphene nanoflakes with zigzag edge configurations. The description of zero-dimensional nanostructures requires accurate many-body techniques since the widely used density-functional theory with local density approximation or Hartree-Fock methods cannot handle the strong quantum fluctuations. Applying the unbiased density-matrix renormalization group algorithm we calculate the magnetization and entanglement patterns with high accuracy for different interaction strengths and compare them to the mean-field results. With the help of quantum information analysis and subsystem density matrices we reveal that the edges are strongly entangled with each other. We also address the effect of electron and hole doping and demonstrate that the magnetic properties of triangular nanoflakes can be controlled by an electric field, which reveals features of flat-band ferromagnetism. This may open up new avenues in graphene based spintronics.

Fermionic Symmetry-Protected Topological Phase in a Two-Dimensional Hubbard Model

DOE PAGES

Chen, Cheng-Chien; Muechler, Lukas; Car, Roberto; ...

2016-08-25

We study the two-dimensional (2D) Hubbard model using exact diagonalization for spin-1/2 fermions on the triangular and honeycomb lattices decorated with a single hexagon per site. In certain parameter ranges, the Hubbard model maps to a quantum compass model on those lattices. On the triangular lattice, the compass model exhibits collinear stripe antiferromagnetism, implying d-density wave charge order in the original Hubbard model. On the honeycomb lattice, the compass model has a unique, quantum disordered ground state that transforms nontrivially under lattice reflection. The ground state of the Hubbard model on the decorated honeycomb lattice is thus a 2D fermionicmore » symmetry-protected topological phase. This state—protected by time-reversal and reflection symmetries—cannot be connected adiabatically to a free-fermion topological phase.« less

Missile Aerodynamics (Aerodynamique des Missiles)

DTIC Science & Technology

1998-11-01

Magnus effect. effects on a spinning finned cylindrical body. Despite the large As noted above, the source, magnitude and even the direction amount of...axis, and to circular- cylindrical bodies in combination with determine directly the pressures acting on the body. triangular, rectangular, or...pressure drop in smooth cylindrical codes, as well as for testing and checking CFD-based tubes", NACA ARR L4C16, 1944. results. 6. Nielsen, J. N. and

Coexistence of long-range cycloidal order and spin-cluster glass state in the multiferroic BaYFeO4.

PubMed

Ghara, Somnath; Sundaresan, A

2018-06-20

We report the presence of spin glass state below the cycloidal spin ordering in the multiferroic BaYFeO 4 . This compound is known to crystallize in an orthorhombic structure with a centrosymmetric space group Pnma and exhibits two successive antiferromagnetic phase transitions. Upon cooling, it undergoes a spin density wave (SDW)-like antiferromagnetic ordering at T N1 ~ 48 K and a cycloidal ordering at T N2 ~ 35 K. Using dc magnetic memory effect and magnetization relaxation studies, we have shown that this oxide undergoes a reentrant spin glass transition below T * ~ 17 K. Our analysis suggests the presence of spin clusters in the glassy state. The coexistence of spin-cluster glass and long-range cycloidal ordered states results in an exchange bias effect at 2 K. The origin of the glassy state has been attributed to freezing of some Fe 3+ moments, which do not participate in the long-range ordering.

Coexistence of long-range cycloidal order and spin-cluster glass state in the multiferroic BaYFeO4

NASA Astrophysics Data System (ADS)

Ghara, Somnath; Sundaresan, A.

2018-06-01

We report the presence of spin glass state below the cycloidal spin ordering in the multiferroic BaYFeO4. This compound is known to crystallize in an orthorhombic structure with a centrosymmetric space group Pnma and exhibits two successive antiferromagnetic phase transitions. Upon cooling, it undergoes a spin density wave (SDW)-like antiferromagnetic ordering at T N1 ~ 48 K and a cycloidal ordering at T N2 ~ 35 K. Using dc magnetic memory effect and magnetization relaxation studies, we have shown that this oxide undergoes a reentrant spin glass transition below T * ~ 17 K. Our analysis suggests the presence of spin clusters in the glassy state. The coexistence of spin-cluster glass and long-range cycloidal ordered states results in an exchange bias effect at 2 K. The origin of the glassy state has been attributed to freezing of some Fe3+ moments, which do not participate in the long-range ordering.

Two-dimensional Magnetism in Arrays of Superconducting Rings

NASA Astrophysics Data System (ADS)

Reich, Daniel H.

1996-03-01

An array of superconducting rings in an applied field corresponding to a flux of Φ0 /2 per ring behaves like a 2D Ising antiferromagnet. Each ring has two energetically equivalent states with equal and opposite magnetic moments due to fluxoid quantization, and the dipolar coupling between rings favors antiparallel alignment of the moments. Using SQUID magnetometry and scanning Hall probe microscopy, we have studied the dynamics and magnetic configurations of micron-size aluminum rings on square, triangular, honeycomb, and kagomé lattices. We have found that there are significant antiferromagnetic correlations between rings, and that effects of geometrical frustration can be observed on the triangular and kagomé lattices. Long range correlations on the other lattices are suppressed by the analog of spin freezing that locks the rings in metastable states at low temperatures, and by quenched disorder due to imperfections in the fabrication. This disorder produces a roughly 1% variation in the rings' areas, which translates into an effective random field on the spins. The ring arrays are thus an extremely good realization of the 2D random-field Ising model. (Performed in collaboration with D. Davidović, S. Kumar, J. Siegel, S. B. Field, R. C. Tiberio, R. Hey, and K. Ploog.) (Supported by NSF grants DMR-9222541, and DMR-9357518, and by the David and Lucile Packard Foundation.)

2d affine XY-spin model/4d gauge theory duality and deconfinement

NASA Astrophysics Data System (ADS)

Anber, Mohamed M.; Poppitz, Erich; Ünsal, Mithat

2012-04-01

We introduce a duality between two-dimensional XY-spin models with symmetry-breaking perturbations and certain four-dimensional SU(2) and SU(2)/ {{Z}_2} gauge theories, compactified on a small spatial circle {{R}^{{^{{{1},{2}}}}}} × {{S}^{{^{{1}}}}} , and considered at temperatures near the deconfinement transition. In a Euclidean set up, the theory is defined on {{R}^{{^{{2}}}}} × {{T}^{{^{{2}}}}} . Similarly, thermal gauge theories of higher rank are dual to new families of "affine" XY-spin models with perturbations. For rank two, these are related to models used to describe the melting of a 2d crystal with a triangular lattice. The connection is made through a multi-component electric-magnetic Coulomb gas representation for both systems. Perturbations in the spin system map to topological defects in the gauge theory, such as monopole-instantons or magnetic bions, and the vortices in the spin system map to the electrically charged W-bosons in field theory (or vice versa, depending on the duality frame). The duality permits one to use the two-dimensional technology of spin systems to study the thermal deconfinement and discrete chiral transitions in four-dimensional SU( N c ) gauge theories with n f ≥1 adjoint Weyl fermions.

The Spin Vector of (832) Karin

NASA Astrophysics Data System (ADS)

Slivan, Stephen M.; Molnar, L. A.

2010-10-01

We observed rotation lightcurves of Koronis family and Karin cluster member (832) Karin during its four consecutive apparitions in 2006-2009, and combined the new observations with previously published lightcurves to determine its spin vector orientation and preliminary model shape. Karin is a prograde rotator with a period of 18.352 h, spin obliquity near 41°, and pole ecliptic longitude near either 51° or 228°. Although the two ambiguous pole solutions are near the clustered pole solutions of four Koronis family members whose spins are thought to be trapped in a spin-orbit resonance (Vokrouhlický et al., 2003), Karin does not seem to be trapped in the resonance; this is consistent with the expectation that the 6 My age of Karin (Nesvorný et al., 2002) is too young for YORP torques to have modified its spin since its formation. The spin vector and shape results for Karin will constrain family formation models that include spin properties, and we discuss the Karin results in the context of the other members of the Karin cluster, the Karin parent body, and the parent body's siblings in the Koronis family.

Spin-orbit splitted excited states using explicitly-correlated equation-of-motion coupled-cluster singles and doubles eigenvectors

NASA Astrophysics Data System (ADS)

Bokhan, Denis; Trubnikov, Dmitrii N.; Perera, Ajith; Bartlett, Rodney J.

2018-04-01

An explicitly-correlated method of calculation of excited states with spin-orbit couplings, has been formulated and implemented. Developed approach utilizes left and right eigenvectors of equation-of-motion coupled-cluster model, which is based on the linearly approximated explicitly correlated coupled-cluster singles and doubles [CCSD(F12)] method. The spin-orbit interactions are introduced by using the spin-orbit mean field (SOMF) approximation of the Breit-Pauli Hamiltonian. Numerical tests for several atoms and molecules show good agreement between explicitly-correlated results and the corresponding values, calculated in complete basis set limit (CBS); the highly-accurate excitation energies can be obtained already at triple- ζ level.

Spin-Glass Transition and Giant Paramagnetism in Heavily Hole-Doped Bi2Sr2Co2Oy

NASA Astrophysics Data System (ADS)

Hsu, Hung Chang; Lee, Wei-Li; Lin, Jiunn-Yuan; Young, Ben-Li; Kung, Hsiang-Hsi; Huang, Jian; Chou, Fang Cheng

2014-02-01

Hole-doped single crystals of misfit-layered cobaltate Bi2-xPbxSr2-zCo2Oy (x = 0-0.61, y = 8.28-8.62, and z = 0.01-0.22) have been successfully grown using the optical floating-zone method. Heavier hole doping has been achieved through both Pb substitution in the Bi site and the more effective Sr vacancy formation. The Co4+ : Co3+ ratio can be raised significantly from its original ˜1 : 1 to 4.5 : 1, as confirmed by iodometric titration. A spin-glass transition temperature of Tg ˜ 70 K is confirmed by ac susceptibility measurement when the Co4+ : Co3+ ratio becomes higher than 2 : 1, presumably owing to the significantly increased probability of triangular geometrical frustration among antiferromagnetically coupled localized Co4+ spins.

Encoding complexity within supramolecular analogues of frustrated magnets

NASA Astrophysics Data System (ADS)

Cairns, Andrew B.; Cliffe, Matthew J.; Paddison, Joseph A. M.; Daisenberger, Dominik; Tucker, Matthew G.; Coudert, François-Xavier; Goodwin, Andrew L.

2016-05-01

The solid phases of gold(I) and/or silver(I) cyanides are supramolecular assemblies of inorganic polymer chains in which the key structural degrees of freedom—namely, the relative vertical shifts of neighbouring chains—are mathematically equivalent to the phase angles of rotating planar (‘XY’) spins. Here, we show how the supramolecular interactions between chains can be tuned to mimic different magnetic interactions. In this way, the structures of gold(I) and/or silver(I) cyanides reflect the phase behaviour of triangular XY magnets. Complex magnetic states predicted for this family of magnets—including collective spin-vortices of relevance to data storage applications—are realized in the structural chemistry of these cyanide polymers. Our results demonstrate how chemically simple inorganic materials can behave as structural analogues of otherwise inaccessible ‘toy’ spin models and also how the theoretical understanding of those models allows control over collective (‘emergent’) phenomena in supramolecular systems.

A new strategy for fast radiofrequency CW EPR imaging: Direct detection with rapid scan and rotating gradients

PubMed Central

Subramanian, Sankaran; Koscielniak, Janusz W.; Devasahayam, Nallathamby; Pursley, Randall H.; Pohida, Thomas J.; Krishna, Murali C.

2007-01-01

Rapid field scan on the order of T/s using high frequency sinusoidal or triangular sweep fields superimposed on the main Zeeman field, was used for direct detection of signals without low-frequency field modulation. Simultaneous application of space-encoding rotating field gradients have been employed to perform fast CW EPR imaging using direct detection that could, in principle, approach the speed of pulsed FT EPR imaging. The method takes advantage of the well-known rapid-scan strategy in CW NMR and EPR that allows arbitrarily fast field sweep and the simultaneous application of spinning gradients that allows fast spatial encoding. This leads to fast functional EPR imaging and, depending on the spin concentration, spectrometer sensitivity and detection band width, can provide improved temporal resolution that is important to interrogate dynamics of spin perfusion, pharmacokinetics, spectral spatial imaging, dynamic oxymetry, etc. PMID:17350865

Towards Simulating the Transverse Ising Model in a 2D Array of Trapped Ions

NASA Astrophysics Data System (ADS)

Sawyer, Brian

2013-05-01

Two-dimensional Coulomb crystals provide a useful platform for large-scale quantum simulation. Penning traps enable confinement of large numbers of ions (>100) and allow for the tunable-range spin-spin interactions demonstrated in linear ion strings, facilitating simulation of quantum magnetism at a scale that is currently intractable on classical computers. We readily confine hundreds of Doppler laser-cooled 9Be+ within a Penning trap, producing a planar array of ions with self-assembled triangular order. The transverse ``drumhead'' modes of our 2D crystal along with the valence electron spin of Be+ serve as a resource for generating spin-motion and spin-spin entanglement. Applying a spin-dependent optical dipole force (ODF) to the ion array, we perform spectroscopy and thermometry of individual drumhead modes. This ODF also allows us to engineer long-range Ising spin couplings of either ferromagnetic or anti-ferromagnetic character whose approximate power-law scaling with inter-ion distance, d, may be varied continuously from 1 /d0 to 1 /d3. An effective transverse magnetic field is applied via microwave radiation at the ~124-GHz spin-flip frequency, and ground states of the effective Ising Hamiltonian may in principle be prepared adiabatically by slowly decreasing this transverse field in the presence of the induced Ising coupling. Long-range anti-ferromagnetic interactions are of particular interest due to their inherent spin frustration and resulting large, near-degenerate manifold of ground states. We acknowledge support from NIST and the DARPA-OLE program.

Quantum computational universality of the Cai-Miyake-Duer-Briegel two-dimensional quantum state from Affleck-Kennedy-Lieb-Tasaki quasichains

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

Wei, Tzu-Chieh; C. N. Yang Institute for Theoretical Physics, State University of New York at Stony Brook, Stony Brook, New York 11794-3840; Raussendorf, Robert

2011-10-15

Universal quantum computation can be achieved by simply performing single-qubit measurements on a highly entangled resource state, such as cluster states. Cai, Miyake, Duer, and Briegel recently constructed a ground state of a two-dimensional quantum magnet by combining multiple Affleck-Kennedy-Lieb-Tasaki quasichains of mixed spin-3/2 and spin-1/2 entities and by mapping pairs of neighboring spin-1/2 particles to individual spin-3/2 particles [Phys. Rev. A 82, 052309 (2010)]. They showed that this state enables universal quantum computation by single-spin measurements. Here, we give an alternative understanding of how this state gives rise to universal measurement-based quantum computation: by local operations, each quasichain canmore » be converted to a one-dimensional cluster state and entangling gates between two neighboring logical qubits can be implemented by single-spin measurements. We further argue that a two-dimensional cluster state can be distilled from the Cai-Miyake-Duer-Briegel state.« less

Incommensurate phase of a triangular frustrated Heisenberg model studied via Schwinger-boson mean-field theory

NASA Astrophysics Data System (ADS)

Li, Peng; Su, Haibin; Dong, Hui-Ning; Shen, Shun-Qing

2009-08-01

We study a triangular frustrated antiferromagnetic Heisenberg model with nearest-neighbor interactions J1 and third-nearest-neighbor interactions J3 by means of Schwinger-boson mean-field theory. By setting an antiferromagnetic J3 and varying J1 from positive to negative values, we disclose the low-temperature features of its interesting incommensurate phase. The gapless dispersion of quasiparticles leads to the intrinsic T2 law of specific heat. The magnetic susceptibility is linear in temperature. The local magnetization is significantly reduced by quantum fluctuations. We address possible relevance of these results to the low-temperature properties of NiGa2S4. From a careful analysis of the incommensurate spin wavevector, the interaction parameters are estimated as J1≈-3.8755 K and J3≈14.0628 K, in order to account for the experimental data.

A magnetostructural study of linear NiII MnIII NiII, NiII CrIII NiII and triangular Ni(II)3 species containing (pyridine-2-aldoximato)nickel(II) unit as a building block.

PubMed

Weyhermüller, Thomas; Wagner, Rita; Khanra, Sumit; Chaudhuri, Phalguni

2005-08-07

Three trinuclear complexes, NiII MnIII NiII, NiII CrIII NiII and Ni(II)3 based on (pyridine-2-aldoximato)nickel(II) units are described. Two of them, and , contain metal-centers in linear arrangement, as is revealed by X-ray diffraction. Complex is a homonuclear complex in which the three nickel(II) centers are disposed in a triangular fashion. The compounds were characterized by various physical methods including cyclic voltammetric and variable-temperature (2-290 K) susceptibility measurements. Complexes and display antiferromagnetic exchange coupling of the neighbouring metal centers, while weak ferromagnetic spin exchange between the adjacent Ni II and Cr III ions in is observed. The experimental magnetic data were simulated by using appropriate models.

Roles of spin fluctuation and frustration in the superconductivity of β-(BDA-TTP)2X (X=SbF6,AsF6) under uniaxial compression

NASA Astrophysics Data System (ADS)

Ito, Hiroshi; Ishihara, Tetsuo; Tanaka, Hisaaki; Kuroda, Shin-Ichi; Suzuki, Takeo; Onari, Seiichiro; Tanaka, Yukio; Yamada, Jun-Ichi; Kikuchi, Koichi

2008-11-01

β -type BDA-TTP [ BDA-TTP=2,5 -bis(1,3-dithian-2-ylidene)-1,3,4,6-tetrathiapentalene] salts possess high transition temperatures TC reaching 7 K among organic superconductors. TC of β-(BDA-TTP)2X (X=SbF6,AsF6) is studied by resistive measurements under uniaxial compression. TC once increases and takes a maximum under compression parallel to the donor stack while it decreases under compression perpendicular to the donor stack. These results are in agreement with the half-filled Hubbard model on the triangular lattice in which the compression controls the spin fluctuation and frustration in the weak pressure region.

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

Platero-Prats, Ana E.; Li, Zhanyong; Gallington, Leighanne C.

Here, we explore the dynamic structure and reactivity of Cu species supported on NU-1000. By combining pair distribution function (PDF) analysis and difference envelope density (DED) analysis ofin situsynchrotron-based X-ray scattering data, we simultaneously probe the local structure of supported Cu-species, their distribution within NU-1000 and distortions of the NU-1000 lattice under conditions relevant to catalysis and catalyst activation. Our analyses show that atomic layer deposition (ALD) of Cu in NU-1000 (Cu-AIM) leads to the formation of Cu-oxo clusters within the small pores that connect the triangular and hexagonal channels. Exposure of Cu-AIM to a reducing atmosphere at 200 °Cmore » produces metallic Cu 0of two distinct particle sizes: ~4 nm nanoparticles and small sub-nanometer clusters. The size of these nanoparticles appears to be constrained by NU-1000 pore dimensions, with evidence of the sub-nanometer clusters being bound within the triangular channels flanked by pyrene rings. This supported Cu 0–NU-1000 system is catalytically active for gas-phase ethylene hydrogenation. Exposure of the catalyst to oxidative atmosphere re-oxidises the Cu species to a Cu 2O cuprite phase. The dynamic restructuring of the system in different chemical environments underscores the importance of probing these systemsin situ.« less

Muon spin relaxation study of spin dynamics in the extended kagome systems YBaCo 4 O 7 + δ   ( δ = 0 , 0.1 )

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

Lee, S.; Lee, Wonjun; Lee, K. J.

Here, we present muon spin relaxation (μSR) measurements of the extended kagome systems YBaCo 4O 7+δ (δ = 0,0.1), comprising two interpenetrating kagome sublattice of Co(I) 3+ (S = 3/2) and a triangle sublattice of Co(II) 2+ (S = 2). The zero- and longitudinal-field μ SR spectra of the stoichiometric compound YBaCo 4O 7 unveil that the triangular subsystem orders at TN = 101 K. In contrast, the muon spin relaxation rate pertaining to the kagome subsystem shows persistent spin dynamics down to T = 20 K and then a sublinear decrease λ(T ) ~ T 0.66(5) on cooling towardsmore » T = 4 K. In addition, the introduction of interstitial oxygen (δ = 0.1) is found to drastically affect the magnetism. For the fast-cooling experiment (>10 K/min), YBaCo 4O 7.1 enters a regime characterized by persistent spin dynamics below 90 K. For the slow-cooling experiment (1 K/min), evidence is obtained for the phase separation into interstitial oxygen-poor and oxygen-rich regions with distinct correlation times. The observed temperature, cooling rate, and oxygen content dependencies of spin dynamics are discussed in terms of a broad range of spin-spin correlation times, relying on a different degree of frustration between the kagome and triangle sublattices as well as of oxygen migration.« less

Muon spin relaxation study of spin dynamics in the extended kagome systems YBaCo 4 O 7 + δ   ( δ = 0 , 0.1 )

DOE PAGES

Lee, S.; Lee, Wonjun; Lee, K. J.; ...

2018-03-15

Here, we present muon spin relaxation (μSR) measurements of the extended kagome systems YBaCo 4O 7+δ (δ = 0,0.1), comprising two interpenetrating kagome sublattice of Co(I) 3+ (S = 3/2) and a triangle sublattice of Co(II) 2+ (S = 2). The zero- and longitudinal-field μ SR spectra of the stoichiometric compound YBaCo 4O 7 unveil that the triangular subsystem orders at TN = 101 K. In contrast, the muon spin relaxation rate pertaining to the kagome subsystem shows persistent spin dynamics down to T = 20 K and then a sublinear decrease λ(T ) ~ T 0.66(5) on cooling towardsmore » T = 4 K. In addition, the introduction of interstitial oxygen (δ = 0.1) is found to drastically affect the magnetism. For the fast-cooling experiment (>10 K/min), YBaCo 4O 7.1 enters a regime characterized by persistent spin dynamics below 90 K. For the slow-cooling experiment (1 K/min), evidence is obtained for the phase separation into interstitial oxygen-poor and oxygen-rich regions with distinct correlation times. The observed temperature, cooling rate, and oxygen content dependencies of spin dynamics are discussed in terms of a broad range of spin-spin correlation times, relying on a different degree of frustration between the kagome and triangle sublattices as well as of oxygen migration.« less

Lipid-Mediated Clusters of Guest Molecules in Model Membranes and Their Dissolving in the Presence of Lipid Rafts.

PubMed

Kardash, Maria E; Dzuba, Sergei A

2017-05-25

The clustering of molecules is an important feature of plasma membrane organization. It is challenging to develop methods for quantifying membrane heterogeneities because of their transient nature and small size. Here, we obtained evidence that transient membrane heterogeneities can be frozen at cryogenic temperatures which allows the application of solid-state experimental techniques sensitive to the nanoscale distance range. We employed the pulsed version of electron paramagnetic resonance (EPR) spectroscopy, the electron spin echo (ESE) technique, for spin-labeled molecules in multilamellar lipid bilayers. ESE decays were refined for pure contribution of spin-spin magnetic dipole-dipolar interaction between the labels; these interactions manifest themselves at a nanometer distance range. The bilayers were prepared from different types of saturated and unsaturated lipids and cholesterol (Chol); in all cases, a small amount of guest spin-labeled substances 5-doxyl-stearic-acid (5-DSA) or 3β-doxyl-5α-cholestane (DChl) was added. The local concentration found of 5-DSA and DChl molecules was remarkably higher than the mean concentration in the bilayer, evidencing the formation of lipid-mediated clusters of these molecules. To our knowledge, formation of nanoscale clusters of guest amphiphilic molecules in biological membranes is a new phenomenon suggested only recently. Two-dimensional 5-DSA molecular clusters were found, whereas flat DChl molecules were found to be clustered into stacked one-dimensional structures. These clusters disappear when the Chol content is varied between the boundaries known for lipid raft formation at room temperatures. The room temperature EPR evidenced entrapping of DChl molecules in the rafts.

Spins Dynamics in a Dissipative Environment: Hierarchal Equations of Motion Approach Using a Graphics Processing Unit (GPU).

PubMed

Tsuchimoto, Masashi; Tanimura, Yoshitaka

2015-08-11

A system with many energy states coupled to a harmonic oscillator bath is considered. To study quantum non-Markovian system-bath dynamics numerically rigorously and nonperturbatively, we developed a computer code for the reduced hierarchy equations of motion (HEOM) for a graphics processor unit (GPU) that can treat the system as large as 4096 energy states. The code employs a Padé spectrum decomposition (PSD) for a construction of HEOM and the exponential integrators. Dynamics of a quantum spin glass system are studied by calculating the free induction decay signal for the cases of 3 × 2 to 3 × 4 triangular lattices with antiferromagnetic interactions. We found that spins relax faster at lower temperature due to transitions through a quantum coherent state, as represented by the off-diagonal elements of the reduced density matrix, while it has been known that the spins relax slower due to suppression of thermal activation in a classical case. The decay of the spins are qualitatively similar regardless of the lattice sizes. The pathway of spin relaxation is analyzed under a sudden temperature drop condition. The Compute Unified Device Architecture (CUDA) based source code used in the present calculations is provided as Supporting Information .

Magnetic phase diagram of Ba3CoSb2O9 as determined by ultrasound velocity measurements

NASA Astrophysics Data System (ADS)

Quirion, G.; Lapointe-Major, M.; Poirier, M.; Quilliam, J. A.; Dun, Z. L.; Zhou, H. D.

2015-07-01

Using high-resolution sound velocity measurements we have obtained a very precise magnetic phase diagram of Ba3CoSb2O9 , a material that is considered to be an archetype of the spin-1/2 triangular-lattice antiferromagnet. Results obtained for the field parallel to the basal plane (up to 18 T) show three phase transitions, consistent with predictions based on simple two-dimensional isotropic Heisenberg models and previous experimental investigations. The phase diagram obtained for the field perpendicular to the basal plane clearly reveals an easy-plane character of this compound and, in particular, our measurements show a single first-order phase transition at Hc 1=12.0 T which can be attributed to a spin flop between an umbrella-type configuration and a coplanar V -type order where spins lie in a plane perpendicular to the a b plane. At low temperatures, softening of the lattice within some of the ordered phases is also observed and may be a result of residual spin fluctuations.

Electrodynamics of quantum spin liquids

NASA Astrophysics Data System (ADS)

Dressel, Martin; Pustogow, Andrej

2018-05-01

Quantum spin liquids attract great interest due to their exceptional magnetic properties characterized by the absence of long-range order down to low temperatures despite the strong magnetic interaction. Commonly, these compounds are strongly correlated electron systems, and their electrodynamic response is governed by the Mott gap in the excitation spectrum. Here we summarize and discuss the optical properties of several two-dimensional quantum spin liquid candidates. First we consider the inorganic material herbertsmithite ZnCu3(OH)6Cl2 and related compounds, which crystallize in a kagome lattice. Then we turn to the organic compounds -EtMe3Sb[Pd(dmit)2]2, κ-(BEDT-TTF)2Ag2(CN)3 and κ-(BEDT-TTF)2Cu2(CN)3, where the spins are arranged in an almost perfect triangular lattice, leading to strong frustration. Due to differences in bandwidth, the effective correlation strength varies over a wide range, leading to a rather distinct behavior as far as the electrodynamic properties are concerned. We discuss the spinon contributions to the optical conductivity in comparison to metallic quantum fluctuations in the vicinity of the Mott transition.

Ground-state phase diagram of an anisotropic spin-1/2 model on the triangular lattice

NASA Astrophysics Data System (ADS)

Luo, Qiang; Hu, Shijie; Xi, Bin; Zhao, Jize; Wang, Xiaoqun

2017-04-01

Motivated by a recent experiment on the rare-earth material YbMgGaO4 [Y. Li et al., Phys. Rev. Lett. 115, 167203 (2015), 10.1103/PhysRevLett.115.167203], which found that the ground state of YbMgGaO4 is a quantum spin liquid, we study the ground-state phase diagram of an anisotropic spin-1 /2 model that was proposed to describe YbMgGaO4. Using the density matrix renormalization-group method in combination with the exact-diagonalization method, we calculate a variety of physical quantities, including the ground-state energy, the fidelity, the entanglement entropy and spin-spin correlation functions. Our studies show that in the quantum phase diagram, there is a 120∘ phase and two distinct stripe phases. The transitions from the two stripe phases to the 120∘ phase are of the first order. However, the transition between the two stripe phases is not of the first order, which is different from its classical counterpart. Additionally, we find no evidence for a quantum spin liquid in this model. Our results suggest that additional terms may also be important to model the material YbMgGaO4. These findings will stimulate further experimental and theoretical works in understanding the quantum spin-liquid ground state in YbMgGaO4.

High-Nuclearity Magnetic Clusters: Generalized Spin Hamiltonian and Its Use for the Calculation of the Energy Levels, Bulk Magnetic Properties, and Inelastic Neutron Scattering Spectra.

PubMed

Borrás-Almenar, J. J.; Clemente-Juan, J. M.; Coronado, E.; Tsukerblat, B. S.

1999-12-27

A general solution of the exchange problem in the high-nuclearity spin clusters (HNSC) containing arbitrary number of exchange-coupled centers and topology is developed. All constituent magnetic centers are supposed to possess well-isolated orbitally non-degenerate ground states so that the isotropic Heisenberg-Dirac-Van Vleck (HDVV) term is the leading part of the exchange spin Hamiltonian. Along with the HDVV term, we consider higher-order isotropic exchange terms (biquadratic exchange), as well as the anisotropic terms (anisotropic and antisymmetric exchange interactions and local single-ion anisotropies). All these terms are expressed as irreducible tensor operators (ITO). This allows us to take full advantage of the spin symmetry of the system. At the same time, we have also benefitted by taking into account the point group symmetry of the cluster, which allows us to work with symmetrized spin functions. This results in an additional reduction of the matrices to diagonalize. The approach developed here is accompanied by an efficient computational procedure that allows us to calculate the bulk magnetic properties (magnetic susceptibility, magnetization, and magnetic specific heat) as well as the spectroscopic properties of HNSC. Special attention is paid to calculate the magnetic excitations observed by inelastic neutron scattering (INS), their intensities, and their Q and temperature dependencies. This spectroscopic technique provides direct access to the energies and wave functions of the different spin states of the cluster; thus, it can be applied to spin clusters in order to obtain deep and detailed information on the nature of the magnetic exchange phenomenon. The general expression for the INS cross-section of spin clusters interacting by all kinds of exchange interactions, including also the single-ion zero-field splitting term, is derived for the first time. A closed-form expression is also derived for the particular case in which only the isotropic exchange interactions are involved. Finally this approach has been used to model the magnetic properties as well as the INS spectra of the polyoxometalate anion [Ni(9)(OH)(3)(H(2)O)(6)(HPO(4))(2)(PW(9)O(34))(3)](16)(-), which contains a central magnetic cluster formed by nine exchange-coupled Ni(II) ions surrounded by diamagnetic phosphotungstate ligands (PW(9)O(34))(9)(-).

Quantum computational universality of the Cai-Miyake-Dür-Briegel two-dimensional quantum state from Affleck-Kennedy-Lieb-Tasaki quasichains

NASA Astrophysics Data System (ADS)

Wei, Tzu-Chieh; Raussendorf, Robert; Kwek, Leong Chuan

2011-10-01

Universal quantum computation can be achieved by simply performing single-qubit measurements on a highly entangled resource state, such as cluster states. Cai, Miyake, Dür, and Briegel recently constructed a ground state of a two-dimensional quantum magnet by combining multiple Affleck-Kennedy-Lieb-Tasaki quasichains of mixed spin-3/2 and spin-1/2 entities and by mapping pairs of neighboring spin-1/2 particles to individual spin-3/2 particles [Phys. Rev. APLRAAN1050-294710.1103/PhysRevA.82.052309 82, 052309 (2010)]. They showed that this state enables universal quantum computation by single-spin measurements. Here, we give an alternative understanding of how this state gives rise to universal measurement-based quantum computation: by local operations, each quasichain can be converted to a one-dimensional cluster state and entangling gates between two neighboring logical qubits can be implemented by single-spin measurements. We further argue that a two-dimensional cluster state can be distilled from the Cai-Miyake-Dür-Briegel state.

FAST TRACK COMMUNICATION Critical exponents of domain walls in the two-dimensional Potts model

NASA Astrophysics Data System (ADS)

Dubail, Jérôme; Lykke Jacobsen, Jesper; Saleur, Hubert

2010-12-01

We address the geometrical critical behavior of the two-dimensional Q-state Potts model in terms of the spin clusters (i.e. connected domains where the spin takes a constant value). These clusters are different from the usual Fortuin-Kasteleyn clusters, and are separated by domain walls that can cross and branch. We develop a transfer matrix technique enabling the formulation and numerical study of spin clusters even when Q is not an integer. We further identify geometrically the crossing events which give rise to conformal correlation functions. This leads to an infinite series of fundamental critical exponents h_{\\ell _1-\\ell _2,2\\ell _1}, valid for 0 <= Q <= 4, that describe the insertion of ell1 thin and ell2 thick domain walls.

In-flight calibration of the spin axis offset of a fluxgate magnetometer with an electron drift instrument

NASA Astrophysics Data System (ADS)

Leinweber, H. K.; Russell, C. T.; Torkar, K.

2012-10-01

We show that the spin axis offset of a fluxgate magnetometer can be calibrated with an electron drift instrument (EDI) and that the required input time interval is relatively short. For missions such as Cluster or the upcoming Magnetospheric Multiscale (MMS) mission the spin axis offset of a fluxgate magnetometer could be determined on an orbital basis. An improvement of existing methods for finding spin axis offsets via comparison of accurate measurements of the field magnitude is presented, that additionally matches the gains of the two instruments that are being compared. The technique has been applied to EDI data from the Cluster Active Archive and fluxgate magnetometer data processed with calibration files also from the Cluster Active Archive. The method could prove to be valuable for the MMS mission because the four MMS spacecraft will only be inside the interplanetary field (where spin axis offsets can be calculated from Alfvénic fluctuations) for short periods of time and during unusual solar wind conditions.

Perturbative treatment of spin-orbit-coupling within spin-free exact two-component theory using equation-of-motion coupled-cluster methods

NASA Astrophysics Data System (ADS)

Cheng, Lan; Wang, Fan; Stanton, John F.; Gauss, Jürgen

2018-01-01

A scheme is reported for the perturbative calculation of spin-orbit coupling (SOC) within the spin-free exact two-component theory in its one-electron variant (SFX2C-1e) in combination with the equation-of-motion coupled-cluster singles and doubles method. Benchmark calculations of the spin-orbit splittings in 2Π and 2P radicals show that the accurate inclusion of scalar-relativistic effects using the SFX2C-1e scheme extends the applicability of the perturbative treatment of SOC to molecules that contain heavy elements. The contributions from relaxation of the coupled-cluster amplitudes are shown to be relatively small; significant contributions from correlating the inner-core orbitals are observed in calculations involving third-row and heavier elements. The calculation of term energies for the low-lying electronic states of the PtH radical, which serves to exemplify heavy transition-metal containing systems, further demonstrates the quality that can be achieved with the pragmatic approach presented here.

Quantum Computational Universality of the 2D Cai-Miyake-D"ur-Briegel Quantum State

NASA Astrophysics Data System (ADS)

Wei, Tzu-Chieh; Raussendorf, Robert; Kwek, Leong Chuan

2012-02-01

Universal quantum computation can be achieved by simply performing single-qubit measurements on a highly entangled resource state, such as cluster states. Cai, Miyake, D"ur, and Briegel recently constructed a ground state of a two-dimensional quantum magnet by combining multiple Affleck-Kennedy-Lieb-Tasaki quasichains of mixed spin-3/2 and spin-1/2 entities and by mapping pairs of neighboring spin-1/2 particles to individual spin-3/2 particles [Phys. Rev. A 82, 052309 (2010)]. They showed that this state enables universal quantum computation by constructing single- and two-qubit universal gates. Here, we give an alternative understanding of how this state gives rise to universal measurement-based quantum computation: by local operations, each quasichain can be converted to a one-dimensional cluster state and entangling gates between two neighboring logical qubits can be implemented by single-spin measurements. Furthermore, a two-dimensional cluster state can be distilled from the Cai-Miyake-D"ur-Briegel state.

Isolation, characterization, and computational studies of the novel [Mo3(mu3-Br)2(mu-Br)3Br6]2- cluster anion.

PubMed

Paraskevopoulou, Patrina; Makedonas, Christodoulos; Psaroudakis, Nikolaos; Mitsopoulou, Christiana A; Floros, Georgios; Seressioti, Andriana; Ioannou, Marinos; Sanakis, Yiannis; Rath, Nigam; Gómez García, Carlos J; Stavropoulos, Pericles; Mertis, Konstantinos

2010-03-01

The novel trimolybdenum cluster [Mo(3)(mu(3)-Br)(2)(mu-Br)(3)Br(6)](2-) (1, {Mo(3)}(9+), 9 d-electrons) has been isolated from the reaction of [Mo(CO)(6)] with 1,2-C(2)H(4)Br(2) in refluxing PhCl. The compound has been characterized in solution by electrospray ionization mass spectrometry (ESI-MS), UV-vis spectroscopy, cyclic voltammetry, and in the solid state by X-ray analysis (counter-cations: (n-Bu)(4)N(+) (1), Et(4)N(+), Et(3)BzN(+)), electron paramagnetic resonance (EPR), magnetic susceptibility measurements, and infrared spectroscopy. The least disordered (n-Bu)(4)N(+) salt crystallizes in the monoclinic space group C2/c, a = 20.077(2) A, b = 11.8638(11) A, c = 22.521(2) A, alpha = 90 deg, beta = 109.348(4) deg, gamma = 90 deg, V = 5061.3(9) A(3), Z = 4 and contains an isosceles triangular metal arrangement, which is capped by two bromine ligands. Each edge of the triangle is bridged by bromine ions. The structure is completed by six terminal bromine ligands. According to the magnetic measurements and the EPR spectrum the trimetallic core possesses one unpaired electron. Electrochemical data show that oxidation by one electron of 1 is reversible, thus proceeding with retention of the trimetallic core, while the reduction is irreversible. The effective magnetic moment of 1 (mu(eff), 1.55 mu(B), r.t.) is lower than the spin-only value (1.73 mu(B)) for S = 1/2 systems, most likely because of high spin-orbit coupling of Mo(III) and/or magnetic coupling throughout the lattice. The ground electronic state of 1 was studied using density functional theory techniques under the broken symmetry formalism. The ground state is predicted to exhibit strong antiferromagnetic coupling between the three molybdenum atoms of the core. Moreover, our calculated data predict two broken symmetry states that differ only by 0.4 kcal/mol (121 cm(-1)). The antiferromagnetic character is delocalized over three magnetic orbitals populated by three electrons. The assignment of the infrared spectra is also provided.

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

Xu, Shao-Gang; Liao, Ji-Hai; Zhao, Yu-Jun

The unique electronic property induced diversified structure of boron (B) cluster has attracted much interest from experimentalists and theorists. B{sub 30–40} were reported to be planar fragments of triangular lattice with proper concentrations of vacancies recently. Here, we have performed high-throughput screening for possible B clusters through the first-principles calculations, including various shapes and distributions of vacancies. As a result, we have determined the structures of B{sub n} clusters with n = 30–51 and found a stable planar cluster of B{sub 49} with a double-hexagon vacancy. Considering the 8-electron rule and the electron delocalization, a concise model for the distributionmore » of the 2c–2e and 3c–2e bonds has been proposed to explain the stability of B planar clusters, as well as the reported B cages.« less

Finite-temperature behavior of a classical spin-orbit-coupled model for YbMgGaO4 with and without bond disorder

NASA Astrophysics Data System (ADS)

Parker, Edward; Balents, Leon

2018-05-01

We present the results of finite-temperature classical Monte Carlo simulations of a strongly spin-orbit-coupled nearest-neighbor triangular-lattice model for the candidate U (1 ) quantum spin liquid YbMgGaO4 at large system sizes. We find a single continuous finite-temperature stripe-ordering transition with slowly diverging heat capacity that completely breaks the sixfold ground-state degeneracy, despite the absence of a known conformal field theory describing such a transition. We also simulate the effect of random-bond disorder in the model, and find that even weak bond disorder destroys the transition by fragmenting the system into very large domains—possibly explaining the lack of observed ordering in the real material. The Imry-Ma argument only partially explains this fragility to disorder, and we extend the argument with a physical explanation for the preservation of our system's time-reversal symmetry even under a disorder model that preserves the same symmetry.

Magnetic structure of the swedenborgite CaBa (Co3Fe ) O7 derived by unpolarized neutron diffraction and spherical neutron polarimetry

NASA Astrophysics Data System (ADS)

Qureshi, N.; Díaz, M. T. Fernández; Chapon, L. C.; Senyshyn, A.; Schweika, W.; Valldor, M.

2018-02-01

We present a study that combines polarized and unpolarized neutrons to derive the magnetic structure of the swedenborgite compound CaBa (Co3Fe ) O7. Integrated intensities from a standard neutron diffraction experiment and polarization matrices from spherical neutron polarimetry have been simultaneously analyzed revealing a complex order, which differs from the usual spin configurations on a kagome lattice. We find that the magnetic structure is well described by a combination of two one-dimensional representations corresponding to the magnetic superspace symmetry P 21' , and it consists of spins rotating around an axis close to the [110] direction. Due to the propagation vector q =(1/3 00 ) , this modulation has cycloidal and helicoidal character rendering this system a potential multiferroic. The resulting spin configuration can be mapped onto the classical √{3 }×√{3 } structure of a kagome lattice, and it indicates an important interplay between the kagome and the triangular layers of the crystal structure.

Quasi-continuous transition from a Fermi liquid to a spin liquid in κ-(ET)2Cu2(CN)3.

PubMed

Furukawa, Tetsuya; Kobashi, Kazuhiko; Kurosaki, Yosuke; Miyagawa, Kazuya; Kanoda, Kazushi

2018-01-22

The Mott metal-insulator transition-a manifestation of Coulomb interactions among electrons-is known as a discontinuous transition. Recent theoretical studies, however, suggest that the transition is continuous if the Mott insulator carries a spin liquid with a spinon Fermi surface. Here, we demonstrate the case of a quasi-continuous Mott transition from a Fermi liquid to a spin liquid in an organic triangular-lattice system κ-(ET) 2 Cu 2 (CN) 3 . Transport experiments performed under fine pressure tuning have found that as the Mott transition is approached, the Fermi liquid coherence temperature continuously falls to the scale of kelvins, with a divergent quasi-particle decay rate on the metal side, and the charge gap continuously closes on the insulator side. A Clausius-Clapeyron analysis provides thermodynamic evidence for the extremely weak first-order nature of the transition. These results provide additional support for the existence of a spinon Fermi surface, which becomes an electron Fermi surface when charges are delocalized.

Polar materials with isolated V 4+ S = 1/2 Triangles: NaSr 2V 3O 3(Ge 4O 13)Cl and KSr 2V 3O 3(Ge 4O 13)Cl

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

Sanjeewa, Liurukara D.; McGuire, Michael A.; McMillen, Colin D.

Here, crystals of ASr 2V 3O 3(Ge 4O 13)Cl, A = Na, K, were synthesized from high-temperature hydrothermal brines, and their structure and magnetic properties were investigated. These materials present a unique combination of a salt inclusion lattice, a polar crystal structure, and isolated V 4+ ( S = 1/2) trimer magnetic clusters. The structures consist of a trimeric V 3O 13 unit based on V 4+ ( S = 1/2), having rigorous 3-fold symmetry with a short V–V separation of 3.325(3) Å. The trinuclear V 4+ units are formed by three edge shared VO 6 octahedra sharing a centralmore » μ3-oxygen atom, which also imparts a polar sense on the structure. The V 3O 13 units are isolated from one another by tetranuclear Ge 4O 13 units, which are similarly arranged in a polar fashion, providing a unique opportunity to study the magnetic behavior of this triangular d 1 system as a discrete unit. Magnetization measurements indicate spin-1/2 per V atom at high temperature, and spin-1/2 per V 3 trimer at low temperature, where two V moments in each triangle are antiferromagnetically aligned and the third remains paramagnetic. The crossover between these two behaviors occurs between 20 and 100 K and is well-described by a model incorporating strong antiferromagnetic intra-trimer interactions and weak but nonzero inter-trimer interactions. More broadly, the study highlights the ability to obtain new materials with interesting structure–property relationships via chemistry involving unconventional solvents and reaction conditions.« less

Polar materials with isolated V 4+ S = 1/2 Triangles: NaSr 2V 3O 3(Ge 4O 13)Cl and KSr 2V 3O 3(Ge 4O 13)Cl

DOE PAGES

Sanjeewa, Liurukara D.; McGuire, Michael A.; McMillen, Colin D.; ...

2017-01-03

Here, crystals of ASr 2V 3O 3(Ge 4O 13)Cl, A = Na, K, were synthesized from high-temperature hydrothermal brines, and their structure and magnetic properties were investigated. These materials present a unique combination of a salt inclusion lattice, a polar crystal structure, and isolated V 4+ ( S = 1/2) trimer magnetic clusters. The structures consist of a trimeric V 3O 13 unit based on V 4+ ( S = 1/2), having rigorous 3-fold symmetry with a short V–V separation of 3.325(3) Å. The trinuclear V 4+ units are formed by three edge shared VO 6 octahedra sharing a centralmore » μ3-oxygen atom, which also imparts a polar sense on the structure. The V 3O 13 units are isolated from one another by tetranuclear Ge 4O 13 units, which are similarly arranged in a polar fashion, providing a unique opportunity to study the magnetic behavior of this triangular d 1 system as a discrete unit. Magnetization measurements indicate spin-1/2 per V atom at high temperature, and spin-1/2 per V 3 trimer at low temperature, where two V moments in each triangle are antiferromagnetically aligned and the third remains paramagnetic. The crossover between these two behaviors occurs between 20 and 100 K and is well-described by a model incorporating strong antiferromagnetic intra-trimer interactions and weak but nonzero inter-trimer interactions. More broadly, the study highlights the ability to obtain new materials with interesting structure–property relationships via chemistry involving unconventional solvents and reaction conditions.« less

Critical behavior of a quantum chain with four-spin interactions in the presence of longitudinal and transverse magnetic fields.

PubMed

Boechat, B; Florencio, J; Saguia, A; de Alcantara Bonfim, O F

2014-03-01

We study the ground-state properties of a spin-1/2 model on a chain containing four-spin Ising-like interactions in the presence of both transverse and longitudinal magnetic fields. We use entanglement entropy and finite-size scaling methods to obtain the phase diagrams of the model. Our numerical calculations reveal a rich variety of phases and the existence of multicritical points in the system. We identify phases with both ferromagnetic and antiferromagnetic orderings. We also find periodically modulated orderings formed by a cluster of like spins followed by another cluster of opposite like spins. The quantum phases in the model are found to be separated by either first- or second-order transition lines.

Addressing the characterisation challenge to understand catalysis in MOFs: the case of nanoscale Cu supported in NU-1000.

PubMed

Platero-Prats, Ana E; Li, Zhanyong; Gallington, Leighanne C; Peters, Aaron W; Hupp, Joseph T; Farha, Omar K; Chapman, Karena W

2017-09-01

We explore the dynamic structure and reactivity of Cu species supported on NU-1000. By combining pair distribution function (PDF) analysis and difference envelope density (DED) analysis of in situ synchrotron-based X-ray scattering data, we simultaneously probe the local structure of supported Cu-species, their distribution within NU-1000 and distortions of the NU-1000 lattice under conditions relevant to catalysis and catalyst activation. These analyses show that atomic layer deposition (ALD) of Cu in NU-1000 (Cu-AIM) leads to the formation of Cu-oxo clusters within the small pores that connect the triangular and hexagonal channels. Exposure of Cu-AIM to a reducing atmosphere at 200 °C produces metallic Cu 0 of two distinct particle sizes: ∼4 nm nanoparticles and small sub-nanometer clusters. The size of these nanoparticles appears to be constrained by NU-1000 pore dimensions, with evidence of the sub-nanometer clusters being bound within the triangular channels flanked by pyrene rings. This supported Cu 0 -NU-1000 system is catalytically active for gas-phase ethylene hydrogenation. Exposure of the catalyst to oxidative atmosphere re-oxidises the Cu species to a Cu 2 O cuprite phase. The dynamic restructuring of the system in different chemical environments underscores the importance of probing these systems in situ.

Addressing the characterisation challenge to understand catalysis in MOFs: the case of nanoscale Cu supported in NU-1000

DOE PAGES

Platero-Prats, Ana E.; Li, Zhanyong; Gallington, Leighanne C.; ...

2017-04-03

Here, we explore the dynamic structure and reactivity of Cu species supported on NU-1000. By combining pair distribution function (PDF) analysis and difference envelope density (DED) analysis ofin situsynchrotron-based X-ray scattering data, we simultaneously probe the local structure of supported Cu-species, their distribution within NU-1000 and distortions of the NU-1000 lattice under conditions relevant to catalysis and catalyst activation. Our analyses show that atomic layer deposition (ALD) of Cu in NU-1000 (Cu-AIM) leads to the formation of Cu-oxo clusters within the small pores that connect the triangular and hexagonal channels. Exposure of Cu-AIM to a reducing atmosphere at 200 °Cmore » produces metallic Cu 0of two distinct particle sizes: ~4 nm nanoparticles and small sub-nanometer clusters. The size of these nanoparticles appears to be constrained by NU-1000 pore dimensions, with evidence of the sub-nanometer clusters being bound within the triangular channels flanked by pyrene rings. This supported Cu 0–NU-1000 system is catalytically active for gas-phase ethylene hydrogenation. Exposure of the catalyst to oxidative atmosphere re-oxidises the Cu species to a Cu 2O cuprite phase. The dynamic restructuring of the system in different chemical environments underscores the importance of probing these systemsin situ.« less

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.

Study of CP(N-1) theta-vacua by cluster simulation of SU(N) quantum spin ladders.

PubMed

Beard, B B; Pepe, M; Riederer, S; Wiese, U-J

2005-01-14

D-theory provides an alternative lattice regularization of the 2D CP(N-1) quantum field theory in which continuous classical fields emerge from the dimensional reduction of discrete SU(N) quantum spins. Spin ladders consisting of n transversely coupled spin chains lead to a CP(N-1) model with a vacuum angle theta=npi. In D-theory no sign problem arises and an efficient cluster algorithm is used to investigate theta-vacuum effects. At theta=pi there is a first order phase transition with spontaneous breaking of charge conjugation symmetry for CP(N-1) models with N>2.

Manifestations of Dynamical Localization in the Disordered XXZ Spin Chain

NASA Astrophysics Data System (ADS)

Elgart, Alexander; Klein, Abel; Stolz, Günter

2018-04-01

We study disordered XXZ spin chains in the Ising phase exhibiting droplet localization, a single cluster localization property we previously proved for random XXZ spin chains. It holds in an energy interval I near the bottom of the spectrum, known as the droplet spectrum. We establish dynamical manifestations of localization in the energy window I, including non-spreading of information, zero-velocity Lieb-Robinson bounds, and general dynamical clustering. Our results do not rely on knowledge of the dynamical characteristics of the model outside the droplet spectrum. A byproduct of our analysis is that for random XXZ spin chains this droplet localization can happen only inside the droplet spectrum.

3D Spin-Liquid State in an Organic Hyperkagome Lattice of Mott Dimers

NASA Astrophysics Data System (ADS)

Mizuno, Asato; Shuku, Yoshiaki; Matsushita, Michio M.; Tsuchiizu, Masahisa; Hara, Yuuki; Wada, Nobuo; Shimizu, Yasuhiro; Awaga, Kunio

2017-08-01

We report the first 3D spin liquid state of isotropic organic spins. Structural analysis, and magnetic and heat-capacity measurements were carried out for a chiral organic radical salt, (TBA) 1.5[(-)-NDI -Δ ] (TBA denotes tetrabutylammonium and NDI denotes naphthalene diimide), in which (-)-NDI -Δ forms a K4 structure due to its triangular molecular structure and an intermolecular π -π overlap between the NDI moieties. This lattice was identical to the hyperkagome lattice of S =1 /2 Mott dimers, and should exhibit 3D spin frustration. In fact, even though the high-temperature magnetic susceptibility followed the Curie-Weiss law with a negative Weiss constant of θ =-15 K , the low-temperature magnetic measurements revealed no long-range magnetic ordering down to 70 mK, and suggested the presence of a spin liquid state with a large residual paramagnetism χ0 of 8.5 ×10-6 emu g-1 at the absolute zero temperature. This was supported by the N 14 NMR measurements down to 0.38 K. Further, the low-temperature heat capacities cp down to 68 mK clearly indicated the presence of cp for the spin liquid state, which can be fitted to the power law of T0.62 in the wide temperature range 0.07-4.5 K.

Magnetic stripes and skyrmions with helicity reversals.

PubMed

Yu, Xiuzhen; Mostovoy, Maxim; Tokunaga, Yusuke; Zhang, Weizhu; Kimoto, Koji; Matsui, Yoshio; Kaneko, Yoshio; Nagaosa, Naoto; Tokura, Yoshinori

2012-06-05

It was recently realized that topological spin textures do not merely have mathematical beauty but can also give rise to unique functionalities of magnetic materials. An example is the skyrmion--a nano-sized bundle of noncoplanar spins--that by virtue of its nontrivial topology acts as a flux of magnetic field on spin-polarized electrons. Lorentz transmission electron microscopy recently emerged as a powerful tool for direct visualization of skyrmions in noncentrosymmetric helimagnets. Topologically, skyrmions are equivalent to magnetic bubbles (cylindrical domains) in ferromagnetic thin films, which were extensively explored in the 1970s for data storage applications. In this study we use Lorentz microscopy to image magnetic domain patterns in the prototypical magnetic oxide-M-type hexaferrite with a hint of scandium. Surprisingly, we find that the magnetic bubbles and stripes in the hexaferrite have a much more complex structure than the skyrmions and spirals in helimagnets, which we associate with the new degree of freedom--helicity (or vector spin chirality) describing the direction of spin rotation across the domain walls. We observe numerous random reversals of helicity in the stripe domain state. Random helicity of cylindrical domain walls coexists with the positional order of magnetic bubbles in a triangular lattice. Most unexpectedly, we observe regular helicity reversals inside skyrmions with an unusual multiple-ring structure.

Investigation of magnetic properties on spin-ordering effects of FeGa2S4 and FeIn2S4

NASA Astrophysics Data System (ADS)

Myoung, Bo Ra; Lim, Jung Tae; Kim, Chul Sung

2017-09-01

We have studied crystal and magnetic properties of chalcogenides FeGa2S4 and FeIn2S4 with X-ray diffractometer (XRD), magnetic property measurement system (MPMS), magnetometer, physical property measurement system (PPMS), and Mössbauer spectrometer. The crystal structure has 2-dimension triangular lattice structure with P-3m1 of FeGa2S4, while FeIn2S4 has inverse spinel with space group Fd3m. The AC magnetic susceptibility measurements show that FeGa2S4 is an insulating spin glass material, exhibiting geometrical frustration, unlike in the antiferromagnetic [AFM] metallic spin glass FeIn2S4. From hysteresis (M-H) curves at 4.2 K, FeGa2S4 has spin-flop behavior with an angle of 120° of triangle, as against linear slope of FeIn2S4 due to anti-parallel spin. The gap energy by splitting of 5T2g, Δ1 and electric quadrupole splitting ΔEQ of FeIn2S4 are much higher than that of FeGa2S4 at 4.2 K because FeGa2S4 is geometrically frustrated magnet having degenerate ground state at low temperature.

NMR study of spin dynamics in mesoscopic molecular clusters

NASA Astrophysics Data System (ADS)

Borsa, Ferdinando

1998-03-01

Recent published and umpublished work regarding the magnetic properties and the spin dynamics of molecules containing rings of 6,8 and 10 spins and of molecules containing clusters of 8 and 12 spins are reviewed. The 1H nuclear spin-lattice relaxation rate (NSLR) and the Muon Spin Resonance relaxation in Mn12 (A.Lascialfari, D.Gatteschi, F.Borsa, A.Shastri, Z.H.Jang and P.Carretta, Phys.Rev. B 1 January 1998) and Fe8 clusters are presented and discussed with regards to the high temperature spin dynamics of the Mn (Fe) magnetic moments and with regards to the low temperature superparamagnetic behavior. 1H and 63Cu NMR results are presented for two "quantum" spin rings : Cu6 and Cu8. The Cu6 is a weakly coupled (J/k=60K) ferromagnetic S=1/2 spin ring while Cu8 is a strongly coupled (J/k greater than 400K) antiferromagnetic S=1/2 spin ring.The dependence of the NSRL from temperature and from applied magnetic field are analyzed in terms of the calculated magnetic energy levels of the magnetic ring. The values of the energy gap between the ground state and the first excited state are extracted from the exponential decrease of the NSLR as the temperature is lowered. The results in the Cu ( S=1/2) "quantum" rings are compared with the results in "quantum" chains and ladders and with the results in "classical" Fe (S=5/2) antiferromagnetic rings : Fe6 and Fe10 (A.Lascialfari, D.Gatteschi, F.Borsa and A.Cornia , Phys.Rev. 55B,14341,1997) ).

Tuning the spin ground state in heterononanuclear nickel(II)-copper(II) cylinders with a triangular metallacyclophane core.

PubMed

Dul, Marie-Claire; Ferrando-Soria, Jesús; Pardo, Emilio; Lescouëzec, Rodrigue; Journaux, Yves; Ruiz-García, Rafael; Cano, Joan; Julve, Miguel; Lloret, Francesc; Fabelo, Oscar; Pasán, Jorge; Ruiz-Pérez, Catalina

2010-12-20

Two new heterometallic Ni(II)(n)Cu(II)((9-n)) complexes [n = 1 (2) and 2 (3)] have been synthesized following a multicomponent self-assembly process from a n:(3 - n):2:6 stoichiometric mixture of Ni(2+), Cu(2+), L(6-), and [CuL'](2+), where L and L' are the bridging and blocking ligands 1,3,5-benzenetris(oxamate) and N,N,N',N'',N''-pentamethyldiethylenetriamine, respectively. Complexes 2 and 3 possess a unique cyclindrical architecture formed by three oxamato-bridged trinuclear linear units connected through two 1,3,5-substituted benzenetris(amidate) bridges, giving a triangular metallacyclophane core. They behave as a ferromagnetically coupled trimer of two (2)/one (3) S = (1)/(2) Cu(II)(3) plus one (2)/two (3) S = 0 Ni(II)Cu(II)(2) linear units with overall S = 1 Ni(II)Cu(II)(8) (2) and S = (1)/(2) Ni(II)(2)Cu(II)(7) (3) ground states.

Pressure effects on the magnetoelectric properties of a multiferroic triangular-lattice antiferromagnet CuCrO2

NASA Astrophysics Data System (ADS)

Aoyama, Takuya; Miyake, Atsushi; Kagayama, Tomoko; Shimizu, Katsuya; Kimura, Tsuyoshi

2013-03-01

Effects of high pressure exceeding 10 GPa on spin-driven ferroelectricity were investigated for a multiferroic, triangular-lattice antiferromagnet (TLA), CuCrO2. For this purpose, we developed a system which enables us to measure ferroelectric polarization under a pressure of 10 GPa by using a diamond anvil cell. We found that the magnetic transition temperature accompanying the ferroelectric one in CuCrO2 was remarkably enhanced by applying pressure. The result is simply explained by considering the pressure-induced enhancement of inter- and/or intralayer magnetic interaction due to the compression of the lattice. In addition, the coercive electric field for the polarization reversal was also increased with increasing pressure, while the amplitude of the ferroelectric polarization was steeply suppressed at around 8 GPa. A possible origin of the observed pressure effects on the ferroelectric property in the multiferroic TLA is discussed in terms of a ferroelectric-antiferroelectric transition and structural domain rearrangement by uniaxial stress.

Quantum simulations of the Ising model with trapped ions: Devil's staircase and arbitrary lattice proposal

NASA Astrophysics Data System (ADS)

Korenblit, Simcha

A collection of trapped atomic ions represents one of the most attractive platforms for the quantum simulation of interacting spin networks and quantum magnetism. Spin-dependent optical dipole forces applied to an ion crystal create long-range effective spin-spin interactions and allow the simulation of spin Hamiltonians that possess nontrivial phases and dynamics. We trap linear chains of 171Yb+ ions in a Paul trap, and constrain the occupation of energy levels to the ground hyperne clock-states, creating a qubit or pseudo-spin 1/2 system. We proceed to implement spin-spin couplings between two ions using the far detuned Molmer-Sorenson scheme and perform adiabatic quantum simulations of Ising Hamiltonians with long-range couplings. We then demonstrate our ability to control the sign and relative strength of the interaction between three ions. Using this control, we simulate a frustrated triangular lattice, and for the first time establish an experimental connection between frustration and quantum entanglement. We then scale up our simulation to show phase transitions from paramagnetism to ferromagnetism for nine ions, and to anti-ferromagnetism for sixteen ions. The experimental work culminates with our most complicated Hamiltonian---a long range anti-ferromagnetic Ising interaction between 10 ions with a biasing axial field. Theoretical work presented in this thesis shows how the approach to quantum simulation utilized in this thesis can be further extended and improved. It is shown how appropriate design of laser fields can provide for arbitrary multidimensional spin-spin interaction graphs even for the case of a linear spatial array of ions. This scheme uses currently existing trap technology and is scalable to levels where classical methods of simulation are intractable.

Interinstrument calibration using magnetic field data from the flux-gate magnetometer (FGM) and electron drift instrument (EDI) onboard Cluster

NASA Astrophysics Data System (ADS)

Nakamura, R.; Plaschke, F.; Teubenbacher, R.; Giner, L.; Baumjohann, W.; Magnes, W.; Steller, M.; Torbert, R. B.; Vaith, H.; Chutter, M.; Fornaçon, K.-H.; Glassmeier, K.-H.; Carr, C.

2014-01-01

We compare the magnetic field data obtained from the flux-gate magnetometer (FGM) and the magnetic field data deduced from the gyration time of electrons measured by the electron drift instrument (EDI) onboard Cluster to determine the spin-axis offset of the FGM measurements. Data are used from orbits with their apogees in the magnetotail, when the magnetic field magnitude was between about 20 and 500 nT. Offset determination with the EDI-FGM comparison method is of particular interest for these orbits, because no data from solar wind are available in such orbits to apply the usual calibration methods using the Alfvén waves. In this paper, we examine the effects of the different measurement conditions, such as direction of the magnetic field relative to the spin plane and field magnitude in determining the FGM spin-axis offset, and also take into account the time-of-flight offset of the EDI measurements. It is shown that the method works best when the magnetic field magnitude is less than about 128 nT and when the magnetic field is aligned near the spin-axis direction. A remaining spin-axis offset of about 0.4 ∼ 0.6 nT was observed for Cluster 1 between July and October 2003. Using multipoint multi-instrument measurements by Cluster we further demonstrate the importance of the accurate determination of the spin-axis offset when estimating the magnetic field gradient.

Creation and Annihilation of Skyrmions in the Frustrated Magnets with Competing Exchange Interactions.

PubMed

Hu, Yong; Chi, Xiaodan; Li, Xuesi; Liu, Yan; Du, An

2017-11-22

In triangular-lattice magnets, the coexistence of third-neighbor antiferromagnetic and nearest-neighbor ferromagnetic exchange interactions can induce rich magnetic phases including noncoplanar skyrmion crystals. Based on Monte Carlo simulation, we studied the dependence of magnetic phase transition on exchange interaction strength. Under the consideration of uniaxial anisotropy and magnetic field both perpendicular to the film plane, a large antiferromagnetic exchange interaction induces a high frustration. When the value of antiferromagnetic exchange interaction is one and a half times larger than the ferromagnetic one, a magnetic phase composed of canting spin stripes, never observed in the chiral magnets, forms. Interestingly, different canting spin stripes along three 120 degree propagation directions may coexist randomly in a magnetic phase, attesting that the canting spin stripes are three-fold degenerate states akin to helices and the multiple state of canting spin stripes is a circular configuration with zero skyrmion charge number. Moreover, skyrmions and antiskyrmions can be observed simultaneously in the configuration at the low temperature nearly close to 0 K, and their configuration and diameter properties are discussed. Finally, the mechanisms of skyrmion creation and annihilation are properly interpreted by comparing exchange and Zeeman energy terms.

Spin-state transition in LaCoO3 by variational cluster approximation

NASA Astrophysics Data System (ADS)

Eder, R.

2010-01-01

The variational cluster approximation (VCA) is applied to the calculation of thermodynamical quantities and single-particle spectra of LaCoO3 . Trial self-energies and the numerical value of the Luttinger-Ward functional are obtained by exact diagonalization of a CoO6 cluster. The VCA correctly predicts LaCoO3 as a paramagnetic insulator, and a gradual and relatively smooth increase in the occupation of high-spin Co3+ ions causes the temperature dependence of entropy and magnetic susceptibility. The single-particle spectral function agrees well with experiment; the experimentally observed temperature dependence of photoelectron spectra is reproduced satisfactorily. Remaining discrepancies with experiment highlight the importance of spin-orbit coupling and local lattice relaxation.

Temporal Order in Periodically Driven Spins in Star-Shaped Clusters

NASA Astrophysics Data System (ADS)

Pal, Soham; Nishad, Naveen; Mahesh, T. S.; Sreejith, G. J.

2018-05-01

We experimentally study the response of star-shaped clusters of initially unentangled N =4 , 10, and 37 nuclear spin-1 /2 moments to an inexact π -pulse sequence and show that an Ising coupling between the center and the satellite spins results in robust period-2 magnetization oscillations. The period is stable against bath effects, but the amplitude decays with a timescale that depends on the inexactness of the pulse. Simulations reveal a semiclassical picture in which the rigidity of the period is due to a randomizing effect of the Larmor precession under the magnetization of surrounding spins. The timescales with stable periodicity increase with net initial magnetization, even in the presence of perturbations, indicating a robust temporal ordered phase for large systems with finite magnetization per spin.

Generalized approximate spin projection calculations of effective exchange integrals of the CaMn4O5 cluster in the S1 and S3 states of the oxygen evolving complex of photosystem II.

PubMed

Isobe, H; Shoji, M; Yamanaka, S; Mino, H; Umena, Y; Kawakami, K; Kamiya, N; Shen, J-R; Yamaguchi, K

2014-06-28

Full geometry optimizations followed by the vibrational analysis were performed for eight spin configurations of the CaMn4O4X(H2O)3Y (X = O, OH; Y = H2O, OH) cluster in the S1 and S3 states of the oxygen evolution complex (OEC) of photosystem II (PSII). The energy gaps among these configurations obtained by vertical, adiabatic and adiabatic plus zero-point-energy (ZPE) correction procedures have been used for computation of the effective exchange integrals (J) in the spin Hamiltonian model. The J values are calculated by the (1) analytical method and the (2) generalized approximate spin projection (AP) method that eliminates the spin contamination errors of UB3LYP solutions. Using J values derived from these methods, exact diagonalization of the spin Hamiltonian matrix was carried out, yielding excitation energies and spin densities of the ground and lower-excited states of the cluster. The obtained results for the right (R)- and left (L)-opened structures in the S1 and S3 states are found to be consistent with available optical and magnetic experimental results. Implications of the computational results are discussed in relation to (a) the necessity of the exact diagonalization for computations of reliable energy levels, (b) magneto-structural correlations in the CaMn4O5 cluster of the OEC of PSII, (c) structural symmetry breaking in the S1 and S3 states, and (d) the right- and left-handed scenarios for the O-O bond formation for water oxidation.

Measurement of entanglement entropy in the two-dimensional Potts model using wavelet analysis.

PubMed

Tomita, Yusuke

2018-05-01

A method is introduced to measure the entanglement entropy using a wavelet analysis. Using this method, the two-dimensional Haar wavelet transform of a configuration of Fortuin-Kasteleyn (FK) clusters is performed. The configuration represents a direct snapshot of spin-spin correlations since spin degrees of freedom are traced out in FK representation. A snapshot of FK clusters loses image information at each coarse-graining process by the wavelet transform. It is shown that the loss of image information measures the entanglement entropy in the Potts model.

On the ground-state degeneracy and entropy in a double-tetrahedral chain formed by the localized Ising spins and mobile electrons

NASA Astrophysics Data System (ADS)

Gálisová, Lucia

2018-05-01

Ground-state properties of a hybrid double-tetrahedral chain, in which the localized Ising spins regularly alternate with triangular plaquettes occupied by a variable number of mobile electrons, are exactly investigated. We demonstrate that the zero-temperature phase diagram of the model involves several non-degenerate, two-fold degenerate and macroscopically degenerate chiral phases. Low-temperature dependencies of the entropy and specific heat are also examined in order to gain a deeper insight into the degeneracy of individual ground-state phases and phase transitions. It is shown that a diversity of the ground-state degeneracy manifests itself in multiple-peak structures of both thermodynamic quantities. A remarkable temperature dependencies of the specific heat with two and three Schottky-type maxima are discussed in detail.

Magnetic properties of graphene quantum dots

NASA Astrophysics Data System (ADS)

Espinosa-Ortega, T.; Luk'yanchuk, I. A.; Rubo, Y. G.

2013-05-01

Using the tight-binding approximation we calculated the diamagnetic susceptibility of graphene quantum dots (GQDs) of different geometrical shapes and characteristic sizes of 2-10 nm, when the magnetic properties are governed by the electron edge states. Two types of edge states can be discerned: the zero-energy states (ZESs), located exactly at the zero-energy Dirac point, and the dispersed edge states (DESs), with the energy close but not exactly equal to zero. DESs are responsible for a temperature-independent diamagnetic response, while ZESs provide a temperature-dependent spin paramagnetism. Hexagonal, circular, and randomly shaped GQDs contain mainly DESs, and, as a result, they are diamagnetic. The edge states of the triangular GQDs are of ZES type. These dots reveal the crossover between spin paramagnetism, dominating for small dots and at low temperatures, and orbital diamagnetism, dominating for large dots and at high temperatures.

Exchange coupling transformations in Cu (II) heterospin complexes of “breathing crystals” under structural phase transitions

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

Morozov, Vitaly A.; Petrova, Marina V.; Lukzen, Nikita N., E-mail: luk@tomo.nsc.ru

2015-08-15

Family of “breathing crystals” is the polymer-chain complexes of Cu(hfac){sub 2} with nitroxides. The polymer chains consist of one-, two- or three-spin clusters. The “breathing crystals” experience simultaneous magnetic and Jahn-Teller type structural phase transitions with change of total cluster spin and drastic change of bond lengths (ca. 10-12%). For the first time the intra-cluster magnetic couplings in ”breathing crystals” have been calculated both by band structure methods GGA + U and hybrid DFT (B3LYP and PBE0) for the isolated exchange clusters. The temperature dependence of the magnetic coupling constant was calculated for two polymer-chain compounds of the “breathing crystal”more » family - C{sub 21}H{sub 19}CuF{sub 12}N{sub 4}O{sub 6} with the chains containing two-spin clusters and C{sub 22}H{sub 21}CuF{sub 12}N{sub 4}O{sub 6} with the chains of alternating three-spin clusters and one-spin sites. It was found that adding a Hubbard-like parameter not only to the copper 3d electrons but also to the oxygen 2p electrons (GGA + U{sub d} + U{sub p} approach) results in an improved description of exchange coupling in the “breathing crystal” compounds. At the same time treatment of the isolated clusters by a large basis hybrid DFT with high computational cost provides a similar quality fit of the experimental magneto-chemical data as that for the GGA + U{sub d} + U{sub p} band structure calculation scheme. Our calculations also showed that in spite of the abrupt transformation of the magnetic coupling constant under the phase transition, the band gap in the “breathing crystals” remains about the same value with temperature decrease.« less

Spin-canting magnetization in an unusual Co4 cluster-based layer compound from a 2,3-dihydroxyquinoxaline ligand.

PubMed

Yang, Chen-I; Chuang, Po-Hsiang; Lee, Gene-Hsiang; Peng, Shie-Ming; Lu, Kuang-Lieh

2012-01-16

The self-assembly of Co(O(2)CPh)(2) with a 2,3-dihydroxyquinoxaline (H(2)dhq) linker has revealed a new two-dimensional cluster-based compound, [Co(4)(OMe)(2)(O(2)CPh)(2)(dhq)(2)(MeOH)(2)](n), which shows spin-canted magnetization and a definite magnetic hysteresis loop.

Antidot shape dependence of switching mechanism in permalloy samples

NASA Astrophysics Data System (ADS)

Yetiş, Hakan; Denizli, Haluk

2017-01-01

We study antidot shape dependence of the switching magnetization for various permalloy samples with square and triangular arrays of nanometer scale antidots. The remnant magnetization, squareness ratio, and coercive fields of the samples are extracted from the hysteresis loops which are obtained by solving the Landau-Lifshitz-Gilbert (LLG) equation numerically. We find several different magnetic spin configurations which reveal the existence of superdomain wall structures. Our results are discussed in terms of the local shape anisotropy, array geometry, and symmetry properties in order to explain the formation of inhomogeneous domain structures.

Application of Roll-Isolated Inertial Measurement Units to the Instrumentation of Spinning Vehicles

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

BEADER,MARK E.

Roll-isolated inertial measurement units are developed at Sandia for use in the instrumentation, guidance, and control of rapidly spinning vehicles. Roll-isolation is accomplished by supporting the inertial instrument cluster (gyros and accelerometers) on a single gimbal, the axis of which is parallel to the vehicle's spin axis. A rotary motor on the gimbal is driven by a servo loop to null the roll gyro output, thus inertially stabilizing the gimbal and instrument cluster while the vehicle spins around it. Roll-isolation prevents saturation of the roll gyro by the high vehicle spin rate, and vastly reduces measurement errors arising from gyromore » scale factor and alignment uncertainties. Nine versions of Sandia-developed roll-isolated inertial measurement units have been flown on a total of 27 flight tests since 1972.« less

Statistical mechanics of the cluster Ising model

NASA Astrophysics Data System (ADS)

Smacchia, Pietro; Amico, Luigi; Facchi, Paolo; Fazio, Rosario; Florio, Giuseppe; Pascazio, Saverio; Vedral, Vlatko

2011-08-01

We study a Hamiltonian system describing a three-spin-1/2 clusterlike interaction competing with an Ising-like antiferromagnetic interaction. We compute free energy, spin-correlation functions, and entanglement both in the ground and in thermal states. The model undergoes a quantum phase transition between an Ising phase with a nonvanishing magnetization and a cluster phase characterized by a string order. Any two-spin entanglement is found to vanish in both quantum phases because of a nontrivial correlation pattern. Nevertheless, the residual multipartite entanglement is maximal in the cluster phase and dependent on the magnetization in the Ising phase. We study the block entropy at the critical point and calculate the central charge of the system, showing that the criticality of the system is beyond the Ising universality class.

A grand unified model for liganded gold clusters

NASA Astrophysics Data System (ADS)

Xu, Wen Wu; Zhu, Beien; Zeng, Xiao Cheng; Gao, Yi

2016-12-01

A grand unified model (GUM) is developed to achieve fundamental understanding of rich structures of all 71 liganded gold clusters reported to date. Inspired by the quark model by which composite particles (for example, protons and neutrons) are formed by combining three quarks (or flavours), here gold atoms are assigned three `flavours' (namely, bottom, middle and top) to represent three possible valence states. The `composite particles' in GUM are categorized into two groups: variants of triangular elementary block Au3(2e) and tetrahedral elementary block Au4(2e), all satisfying the duet rule (2e) of the valence shell, akin to the octet rule in general chemistry. The elementary blocks, when packed together, form the cores of liganded gold clusters. With the GUM, structures of 71 liganded gold clusters and their growth mechanism can be deciphered altogether. Although GUM is a predictive heuristic and may not be necessarily reflective of the actual electronic structure, several highly stable liganded gold clusters are predicted, thereby offering GUM-guided synthesis of liganded gold clusters by design.

Phase diagram and quench dynamics of the cluster-XY spin chain

NASA Astrophysics Data System (ADS)

Montes, Sebastián; Hamma, Alioscia

2012-08-01

We study the complete phase space and the quench dynamics of an exactly solvable spin chain, the cluster-XY model. In this chain, the cluster term and the XY couplings compete to give a rich phase diagram. The phase diagram is studied by means of the quantum geometric tensor. We study the time evolution of the system after a critical quantum quench using the Loschmidt echo. The structure of the revivals after critical quantum quenches presents a nontrivial behavior depending on the phase of the initial state and the critical point.

Phase diagram and quench dynamics of the cluster-XY spin chain.

PubMed

Montes, Sebastián; Hamma, Alioscia

2012-08-01

We study the complete phase space and the quench dynamics of an exactly solvable spin chain, the cluster-XY model. In this chain, the cluster term and the XY couplings compete to give a rich phase diagram. The phase diagram is studied by means of the quantum geometric tensor. We study the time evolution of the system after a critical quantum quench using the Loschmidt echo. The structure of the revivals after critical quantum quenches presents a nontrivial behavior depending on the phase of the initial state and the critical point.

Uniform deposition of size-selected clusters using Lissajous scanning

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

Beniya, Atsushi; Watanabe, Yoshihide, E-mail: e0827@mosk.tytlabs.co.jp; Hirata, Hirohito

2016-05-15

Size-selected clusters can be deposited on the surface using size-selected cluster ion beams. However, because of the cross-sectional intensity distribution of the ion beam, it is difficult to define the coverage of the deposited clusters. The aggregation probability of the cluster depends on coverage, whereas cluster size on the surface depends on the position, despite the size-selected clusters are deposited. It is crucial, therefore, to deposit clusters uniformly on the surface. In this study, size-selected clusters were deposited uniformly on surfaces by scanning the cluster ions in the form of Lissajous pattern. Two sets of deflector electrodes set in orthogonalmore » directions were placed in front of the sample surface. Triangular waves were applied to the electrodes with an irrational frequency ratio to ensure that the ion trajectory filled the sample surface. The advantages of this method are simplicity and low cost of setup compared with raster scanning method. The authors further investigated CO adsorption on size-selected Pt{sub n} (n = 7, 15, 20) clusters uniformly deposited on the Al{sub 2}O{sub 3}/NiAl(110) surface and demonstrated the importance of uniform deposition.« less

Neutron diffraction study and theoretical analysis of the antiferromagnetic order and the diffuse scattering in the layered kagome system CaBaCo2Fe2O7

NASA Astrophysics Data System (ADS)

Reim, J. D.; Rosén, E.; Zaharko, O.; Mostovoy, M.; Robert, J.; Valldor, M.; Schweika, W.

2018-04-01

The hexagonal swedenborgite, CaBaCo2Fe2O7 , is a chiral frustrated antiferromagnet, in which magnetic ions form alternating kagome and triangular layers. We observe a long-range √{3 }×√{3 } antiferromagnetic order setting in below TN=160 K by neutron diffraction on single crystals of CaBaCo2Fe2O7 . Both magnetization and polarized neutron single crystal diffraction measurements show that close to TN spins lie predominantly in the a b plane, while upon cooling the spin structure becomes increasingly canted due to Dzyaloshinskii-Moriya interactions. The ordered structure can be described and refined within the magnetic space group P 31 m' . Diffuse scattering between the magnetic peaks reveals that the spin order is partial. Monte Carlo simulations based on a Heisenberg model with two nearest-neighbor exchange interactions show a similar diffuse scattering and coexistence of the √{3 }×√{3 } order with disorder. The coexistence can be explained by the freedom to vary spins without affecting the long-range order, which gives rise to ground-state degeneracy. Polarization analysis of the magnetic peaks indicates the presence of long-period cycloidal spin correlations resulting from the broken inversion symmetry of the lattice, in agreement with our symmetry analysis.

Cyanide-bridged decanuclear cobalt-iron cage.

PubMed

Shiga, Takuya; Tetsuka, Tamaki; Sakai, Kanae; Sekine, Yoshihiro; Nihei, Masayuki; Newton, Graham N; Oshio, Hiroki

2014-06-16

A cyanide-bridged decanuclear [Co6Fe4] cluster was synthesized by a one-pot reaction, and the magnetic properties and electronic configuration were investigated. The complex displayed thermally controlled electron-transfer-coupled spin transition (ETCST) behavior between Co(III) low-spin-NC-Fe(II) low-spin and Co(II) high-spin-NC-Fe(III) low-spin states, as confirmed by single-crystal X-ray, magnetic, and Mössbauer analyses.

Environment overwhelms both nature and nurture in a model spin glass

NASA Astrophysics Data System (ADS)

Middleton, A. Alan; Yang, Jie

We are interested in exploring what information determines the particular history of the glassy long term dynamics in a disordered material. We study the effect of initial configurations and the realization of stochastic dynamics on the long time evolution of configurations in a two-dimensional Ising spin glass model. The evolution of nearest neighbor correlations is computed using patchwork dynamics, a coarse-grained numerical heuristic for temporal evolution. The dependence of the nearest neighbor spin correlations at long time on both initial spin configurations and noise histories are studied through cross-correlations of long-time configurations and the spin correlations are found to be independent of both. We investigate how effectively rigid bond clusters coarsen. Scaling laws are used to study the convergence of configurations and the distribution of sizes of nearly rigid clusters. The implications of the computational results on simulations and phenomenological models of spin glasses are discussed. We acknowledge NSF support under DMR-1410937 (CMMT program).

An explicitly spin-free compact open-shell coupled cluster theory using a multireference combinatoric exponential ansatz: formal development and pilot applications.

PubMed

Datta, Dipayan; Mukherjee, Debashis

2009-07-28

In this paper, we present a comprehensive account of an explicitly spin-free compact state-universal multireference coupled cluster (CC) formalism for computing the state energies of simple open-shell systems, e.g., doublets and biradicals, where the target open-shell states can be described by a few configuration state functions spanning a model space. The cluster operators in this formalism are defined in terms of the spin-free unitary generators with respect to the common closed-shell component of all model functions (core) as vacuum. The spin-free cluster operators are either closed-shell-like n hole-n particle excitations (denoted by T(mu)) or involve excitations from the doubly occupied (nonvalence) orbitals to the singly occupied (valence) orbitals (denoted by S(e)(mu)). In addition, there are cluster operators with exchange spectator scatterings involving the valence orbitals (denoted by S(re)(mu)). We propose a new multireference cluster expansion ansatz for the wave operator with the above generally noncommuting cluster operators which essentially has the same physical content as the Jeziorski-Monkhorst ansatz with the commuting cluster operators defined in the spin-orbital basis. The T(mu) operators in our ansatz are taken to commute with all other operators, while the S(e)(mu) and S(re)(mu) operators are allowed to contract among themselves through the spectator valence orbitals. An important innovation of this ansatz is the choice of an appropriate automorphic factor accompanying each contracted composite of cluster operators in order to ensure that each distinct excitation generated by this composite appears only once in the wave operator. The resulting CC equations consist of two types of terms: a "direct" term and a "normalization" term containing the effective Hamiltonian operator. It is emphasized that the direct term is almost quartic in the cluster amplitudes, barring only a handful of terms and termination of the normalization term depends on the valence rank of the effective Hamiltonian operator and the excitation rank of the cluster operators at which the theory is truncated. Illustrative applications are presented by computing the state energies of neutral doublet radicals and doublet molecular cations and ionization energies of neutral molecules and comparing our results with the other open-shell CC theories, benchmark full CI results (when available) in the same basis, and the experimental results. Highly encouraging results show the efficacy of the method.

Parallelized traveling cluster approximation to study numerically spin-fermion models on large lattices

NASA Astrophysics Data System (ADS)

Mukherjee, Anamitra; Patel, Niravkumar D.; Bishop, Chris; Dagotto, Elbio

2015-06-01

Lattice spin-fermion models are important to study correlated systems where quantum dynamics allows for a separation between slow and fast degrees of freedom. The fast degrees of freedom are treated quantum mechanically while the slow variables, generically referred to as the "spins," are treated classically. At present, exact diagonalization coupled with classical Monte Carlo (ED + MC) is extensively used to solve numerically a general class of lattice spin-fermion problems. In this common setup, the classical variables (spins) are treated via the standard MC method while the fermion problem is solved by exact diagonalization. The "traveling cluster approximation" (TCA) is a real space variant of the ED + MC method that allows to solve spin-fermion problems on lattice sizes with up to 103 sites. In this publication, we present a novel reorganization of the TCA algorithm in a manner that can be efficiently parallelized. This allows us to solve generic spin-fermion models easily on 104 lattice sites and with some effort on 105 lattice sites, representing the record lattice sizes studied for this family of models.

EDITORIAL: Spin-transfer-torque-induced phenomena Spin-transfer-torque-induced phenomena

NASA Astrophysics Data System (ADS)

Hirohata, Atsufumi

2011-09-01

This cluster, consisting of five invited articles on spin-transfer torque, offers the very first review covering both magnetization reversal and domain-wall displacement induced by a spin-polarized current. Since the first theoretical proposal on spin-transfer torque—reported by Berger and Slonczewski independently—spin-transfer torque has been experimentally demonstrated in both vertical magnetoresistive nano-pillars and lateral ferromagnetic nano-wires. In the former structures, an electrical current flowing vertically in the nano-pillar exerts spin torque onto the thinner ferromagnetic layer and reverses its magnetization, i.e., current-induced magnetization switching. In the latter structures, an electrical current flowing laterally in the nano-wire exerts torque onto a domain wall and moves its position by rotating local magnetic moments within the wall, i.e., domain wall displacement. Even though both phenomena are induced by spin-transfer torque, each phenomenon has been investigated separately. In order to understand the physical meaning of spin torque in a broader context, this cluster overviews both cases from theoretical modellings to experimental demonstrations. The earlier articles in this cluster focus on current-induced magnetization switching. The magnetization dynamics during the reversal has been calculated by Kim et al using the conventional Landau--Lifshitz-Gilbert (LLG) equation, adding a spin-torque term. This model can explain the dynamics in both spin-valves and magnetic tunnel junctions in a nano-pillar form. This phenomenon has been experimentally measured in these junctions consisting of conventional ferromagnets. In the following experimental part, the nano-pillar junctions with perpendicularly magnetized FePt and half-metallic Heusler alloys are discussed from the viewpoint of efficient magnetization reversal due to a high degree of spin polarization of the current induced by the intrinsic nature of these alloys. Such switching can be further operated at high frequency resulting in an oscillator, as shown in the article by Sulka et al. These results provide fundamental elements for magnetic random access memories. The later articles discuss domain-wall displacement. Again this phenomenon is also described by Shibata et al based on the LLG equation with spin-torque terms. This analytical model can explain the details of the depinning mechanism and a critical current for the displacement. Experimental observation is presented in the subsequent article by Malinowski et al, showing the depinning processes for the cases of intrinsic and extrinsic pinning sites. Here, the detailed magnetic moment configurations within the wall hold the dominant control over the critical current. These results can be used for future 3-dimensional magnetic memories, such as racetrack memory proposed by IBM. We sincerely hope this cluster offers an up-to-date understanding of macroscopic behaviour induced by spin-transfer torque and contributes to further advancement in this exciting research field. We are grateful to all the authors for spending their precious time and knowledge submitting to this cluster. We would also like to thank Professor Kevin O'Grady for his kind offer of the opportunity to make this review accessible to a general audience.

Gradual pressure-induced change in the magnetic structure of the noncollinear antiferromagnet Mn3Ge

NASA Astrophysics Data System (ADS)

Sukhanov, A. S.; Singh, Sanjay; Caron, L.; Hansen, Th.; Hoser, A.; Kumar, V.; Borrmann, H.; Fitch, A.; Devi, P.; Manna, K.; Felser, C.; Inosov, D. S.

2018-06-01

By means of powder neutron diffraction we investigate changes in the magnetic structure of the coplanar noncollinear antiferromagnet Mn3Ge caused by an application of hydrostatic pressure up to 5 GPa. At ambient conditions the kagomé layers of Mn atoms in Mn3Ge order in a triangular 120∘ spin structure. Under high pressure the spins acquire a uniform out-of-plane canting, gradually transforming the magnetic texture to a noncoplanar configuration. With increasing pressure the canted structure fully transforms into the collinear ferromagnetic one. We observed that magnetic order is accompanied by a noticeable magnetoelastic effect, namely, spontaneous magnetostriction. The latter induces an in-plane magnetostrain of the hexagonal unit cell at ambient pressure and flips to an out-of-plane strain at high pressures in accordance with the change of the magnetic structure.

Structure of MQ-NMR spin spaces under higher Sn- and ( Sn)↓ G symmetries. II. Γ/ overlineΓ ( S6)↓ O subduced irreps for sixfold spin clusters pertaining to the molecular cage ion, [ 11BH] 62-

NASA Astrophysics Data System (ADS)

Colpa, J. P.; Temme, F. P.

1991-06-01

The structures of higher n-fold spin cluster systems as irreps under the S6/( S6)↓ O groups are derived using combinatorial techniques over permutational fields, namely that of generalized wordlengths (GWL), to generate the invariance and irrep sets over the M ( q) subspaces for the [ A] 6( Ii) clusters, i.e. those derived from sets of identical nuclear spins I i whose magnitude lies between 1/2 ⩽ I i ⩽ 3/2. The partitions and invariance properties of such monoclusters provide the background to an investigation of the structure of bicluster spin problems over both Hilbert and Liouville spaces. Hence, the [λ], [ overlineλ] ( Sn) partitional aspects of the NMR of the borohydride molecular cage-ion, [ 11BH] 62-, arise from the form of GWLs for specific primes ( p) (i.e. in Sn theory sense of an index denoting the number of subfields) and the use of invariance hierarchies under the direct product group of the subduced spin symmetries. Such ( Sn)↓ G spin symmetries have been presented in discussions of the symmetry of many-electron spin systems, e.g. as outlined in the seminal work of Kaplan (1975). Attention is drawn to the role of Sn-inner tensor products and Cayley algebra in explicitly resolving certain problems connected with the non-simple reducibility pertaining to ( M1- M n ( S6) fields once p exceeds 2 (i.e. for clusters of identical higher spins). By partitioning Liouville space derived from the density operator σ(SO (3) × S6) and its analogues under subduced spin symmetries this paper extends both the formalism and practical application of various recent multiquantum techniques to experimental NMR. The present semitheoretical "tool" to factor << kqv | CL(SO (3) × [ overline6]) | k' q' v'>> and matrix representation of the Liouville operator for the subduced direct product symmetry of the total bicluster problem emphasizes Pines' 1988 argument [in Proc. C-th E. Fermi Physics Institute] that sets of selective subproblems exist which are ameniable to analysis of their information content without the need to treat the full problem; he focusses on selective q processes from an experimental viewpoint whereas we emphasize all q, [λ] forms of factoring in the analysis of spin evolution. Finally, we stress the primary theoretical importance of scalar invariants in few- and many-body spin problems in the context of SU2 × Sn dual mappings and associated genealogies.

Au13(8e): A secondary block for describing a special group of liganded gold clusters containing icosahedral Au13 motifs

NASA Astrophysics Data System (ADS)

Xu, Wen Wu; Zeng, Xiao Cheng; Gao, Yi

2017-05-01

A grand unified model (GUM) has been proposed recently to understand structure anatomy and evolution of liganded gold clusters. In this work, besides the two types of elementary blocks (triangular Au3(2e) and tetrahedral Au4(2e)), we introduce a secondary block, namely, the icosahedral Au13 with 8e valence electrons, noted as Au13(8e). Using this secondary block, structural anatomy and evolution of a special group of liganded gold nanoclusters containing icosahedral Au13 motifs can be conveniently analyzed. In addition, a new ligand-protected cluster Au49(PR3)10(SR)15Cl2 is predicted to exhibit high chemical and thermal stability, suggesting likelihood of its synthesis in the laboratory.

Quantum Information Experiments with Trapped Ions at NIST

NASA Astrophysics Data System (ADS)

Wilson, Andrew

2015-03-01

We present an overview of recent trapped-ion quantum information experiments at NIST. Advancing beyond few-qubit ``proof-of-principle'' experiments to the many-qubit systems needed for practical quantum simulation and information processing, without compromising on the performance demonstrated with small systems, remains a major challenge. One approach to scalable hardware development is surface-electrode traps. Micro-fabricated planar traps can have a number of useful features, including flexible electrode geometries, integrated microwave delivery, and spatio-temporal tuning of potentials for ion transport and spin-spin interactions. In this talk we report on a number of on-going investigations with surface traps. Experiments feature a multi-zone trap with closely spaced ions in a triangular arrangement (a first step towards 2D arrays of ions with tunable spin-spin interactions), a scheme for smooth transport through a junction in a 2D structure based on switchable RF potentials, and a micro-fabricated photo-detector integrated into a trap. We also give a progress report on our latest efforts to improve the fidelity of both optical and microwave 2-qubit gates. This work was supported by IARPA, ONR and the NIST Quantum Information Program. The 3-ion and switchable-RF-junction traps were developed in collaboration with Sandia National Laboratory.

Two-qubit logical operations in three quantum dots system.

PubMed

Łuczak, Jakub; Bułka, Bogdan R

2018-06-06

We consider a model of two interacting always-on, exchange-only qubits for which controlled phase (CPHASE), controlled NOT (CNOT), quantum Fourier transform (QFT) and SWAP operations can be implemented only in a few electrical pulses in a nanosecond time scale. Each qubit is built of three quantum dots (TQD) in a triangular geometry with three electron spins which are always kept coupled by exchange interactions only. The qubit states are encoded in a doublet subspace and are fully electrically controlled by a voltage applied to gate electrodes. The two qubit quantum gates are realized by short electrical pulses which change the triangular symmetry of TQD and switch on exchange interaction between the qubits. We found an optimal configuration to implement the CPHASE gate by a single pulse of the order 2.3 ns. Using this gate, in combination with single qubit operations, we searched for optimal conditions to perform the other gates: CNOT, QFT and SWAP. Our studies take into account environment effects and leakage processes as well. The results suggest that the system can be implemented for fault tolerant quantum computations.

Phase diagram of the quantum Ising model with long-range interactions on an infinite-cylinder triangular lattice

NASA Astrophysics Data System (ADS)

Saadatmand, S. N.; Bartlett, S. D.; McCulloch, I. P.

2018-04-01

Obtaining quantitative ground-state behavior for geometrically-frustrated quantum magnets with long-range interactions is challenging for numerical methods. Here, we demonstrate that the ground states of these systems on two-dimensional lattices can be efficiently obtained using state-of-the-art translation-invariant variants of matrix product states and density-matrix renormalization-group algorithms. We use these methods to calculate the fully-quantitative ground-state phase diagram of the long-range interacting triangular Ising model with a transverse field on six-leg infinite-length cylinders and scrutinize the properties of the detected phases. We compare these results with those of the corresponding nearest neighbor model. Our results suggest that, for such long-range Hamiltonians, the long-range quantum fluctuations always lead to long-range correlations, where correlators exhibit power-law decays instead of the conventional exponential drops observed for short-range correlated gapped phases. Our results are relevant for comparisons with recent ion-trap quantum simulator experiments that demonstrate highly-controllable long-range spin couplings for several hundred ions.

Uniaxial compression on the superconductivity of β-BDA-TTP salts

NASA Astrophysics Data System (ADS)

Ito, Hiroshi; Ishihara, Tetsuo; Tanaka, Hisaaki; Kuroda, Shin-ichi; Yamada, Jun-ichi

2008-10-01

The β-type BDA-TTP superconductors attract attention due to the high transition temperature Tc at ambient pressure for organic superconductors. In order to get insight into the superconductivity in terms of the dimerized anisotropic triangular lattice model, Tc of β-(BDA-TTP)2X [X = SbF6, X = AsF6] is studied under uniaxial compression by resistivity measurements. Under compression parallel to the donor stack, Tc increases gradually up to 3 (X = SbF6), 5 (X = AsF6) kbar, and decreases under further piston pressure. Under compression perpendicular to the donor stack, Tc decreases gradually up to 2.5 (X = SbF6), 4 (X = AsF6) kbar and then decreases rapidly under further pressure. Only for X = AsF6, a Tc minimum at 3 kbar is found for both direction. These trends in Tc are understood as an interplay between the enhancement of antiferromagnetic spin fluctuation and frustration on the triangular lattice. By the interplane compression, Tc increased by 0.5 K up to 2 kbar for both salts, demonstrating the importance of the interlayer interaction.

Kramers degeneracy and relaxation in vanadium, niobium and tantalum clusters

NASA Astrophysics Data System (ADS)

Diaz-Bachs, A.; Katsnelson, M. I.; Kirilyuk, A.

2018-04-01

In this work we use magnetic deflection of V, Nb, and Ta atomic clusters to measure their magnetic moments. While only a few of the clusters show weak magnetism, all odd-numbered clusters deflect due to the presence of a single unpaired electron. Surprisingly, for the majority of V and Nb clusters an atomic-like behavior is found, which is a direct indication of the absence of spin–lattice interaction. This is in agreement with Kramers degeneracy theorem for systems with a half-integer spin. This purely quantum phenomenon is surprisingly observed for large systems of more than 20 atoms, and also indicates various quantum relaxation processes, via Raman two-phonon and Orbach high-spin mechanisms. In heavier, Ta clusters, the relaxation is always present, probably due to larger masses and thus lower phonon energies, as well as increased spin–orbit coupling.

Early-type Galaxy Spin Evolution in the Horizon-AGN Simulation

NASA Astrophysics Data System (ADS)

Choi, Hoseung; Yi, Sukyoung K.; Dubois, Yohan; Kimm, Taysun; Devriendt, Julien. E. G.; Pichon, Christophe

2018-04-01

Using the Horizon-AGN simulation data, we study the relative role of mergers and environmental effects in shaping the spin of early-type galaxies (ETGs) after z ≃ 1. We follow the spin evolution of 10,037 color-selected ETGs more massive than {10}10 {M}ȯ that are divided into four groups: cluster centrals (3%), cluster satellites (33%), group centrals (5%), and field ETGs (59%). We find a strong mass dependence of the slow rotator fraction, f SR, and the mean spin of massive ETGs. Although we do not find a clear environmental dependence of f SR, a weak trend is seen in the mean value of the spin parameter driven by the satellite ETGs as they gradually lose their spin as their environment becomes denser. Galaxy mergers appear to be the main cause of total spin changes in 94% of the central ETGs of halos with {M}vir}> {10}12.5 {M}ȯ , but only 22% of satellite and field ETGs. We find that non-merger-induced tidal perturbations better correlate with the galaxy spin down in satellite ETGs than in mergers. Given that the majority of ETGs are not central in dense environments, we conclude that non-merger tidal perturbation effects played a key role in the spin evolution of ETGs observed in the local (z < 1) universe.

Theoretical explanation of spin-Hamiltonian parameters and local structure for the orthorhombic MnO2 -4 clusters in K2CrO4 : Mn6 + crystal

NASA Astrophysics Data System (ADS)

Wang, Ning; Xie, Linhua

2017-12-01

In this paper, the spin-Hamiltonian parameters (g factors gx, gy, gz and hyperfine structure constants A Ax, Ay, Az) and the absorption spectrum of K2CrO4 : Mn6 + crystal are theoretically explained by using the high-order perturbation theory, the double-spin-orbit-coupling model theory and the double-mechanism theory (the crystal field mechanism and the charge-transfer (CT) mechanism). The calculation results show that the contribution of the CT mechanism cannot be neglected for Mn6 + ions in orthorhombic clusters with the ground state ?.

Internal Magnetic Field on the Two-Dimensional Triangular Lattice Formed by Mo3O8 Trimers

NASA Astrophysics Data System (ADS)

Sugiyama, Jun; Nozaki, Hiroshi; Umegaki, Izumi; Haraguchi, Yuya; Michioka, Chishiro; Ueda, Hiroaki; Yoshimura, Kazuyoshi; Sassa, Yasmine; Forslund, Ola Kenji; Andreica, Daniel; Goko, Tatsuo; Amato, Alex; Månsson, Martin

In order to elucidate the magnetic ground state of the cluster magnets with a half filled triangular lattice, we have recorded zero field (ZF-) and weak transverse field (wTF-) μ+SR spectra using powder samples of Li2InMo3O8 and Li2ScMo3O8 down to 1.9 K. The ZF measurements at 1.9 K demonstrated the presence of static magnetic order in Li2InMo3O8, whereas paramagnetic nature in Li2ScMo3O8. The wTF measurements clarified that the magnetic transition occurs at around 11 K (= TN) in Li2InMo3O8. However, for Li2ScMo3O8, there is no detectable change in the ZF- and wTF-μ+SR fit-parameters in the temperature range between 60 and 1.9 K.

Second cluster integral from the spectrum of an infinite XXZ spin chain

NASA Astrophysics Data System (ADS)

Bibikov, P. N.

2015-03-01

First and second terms of the low-temperature cluster expansion for the free energy density of a magnetically polarized XXZ spin chain is obtained within the propagator approach suggested by E.W. Montroll and J.C. Ward. All the calculations employ only one- and two-magnon infinite-chain spectrums. In the XXX-point the result reproduces the well known S. Katsura's formula obtained 50 years ago by finite-chain calculations.

Attenuated coupled cluster: a heuristic polynomial similarity transformation incorporating spin symmetry projection into traditional coupled cluster theory

NASA Astrophysics Data System (ADS)

Gomez, John A.; Henderson, Thomas M.; Scuseria, Gustavo E.

2017-11-01

In electronic structure theory, restricted single-reference coupled cluster (CC) captures weak correlation but fails catastrophically under strong correlation. Spin-projected unrestricted Hartree-Fock (SUHF), on the other hand, misses weak correlation but captures a large portion of strong correlation. The theoretical description of many important processes, e.g. molecular dissociation, requires a method capable of accurately capturing both weak and strong correlation simultaneously, and would likely benefit from a combined CC-SUHF approach. Based on what we have recently learned about SUHF written as particle-hole excitations out of a symmetry-adapted reference determinant, we here propose a heuristic CC doubles model to attenuate the dominant spin collective channel of the quadratic terms in the CC equations. Proof of principle results presented here are encouraging and point to several paths forward for improving the method further.

Frustrated quantum magnetism in the Kondo lattice on the zigzag ladder

NASA Astrophysics Data System (ADS)

Peschke, Matthias; Rausch, Roman; Potthoff, Michael

2018-03-01

The interplay between the Kondo effect, indirect magnetic interaction, and geometrical frustration is studied in the Kondo lattice on the one-dimensional zigzag ladder. Using the density-matrix renormalization group, the ground-state and various short- and long-range spin- and density-correlation functions are calculated for the model at half filling as a function of the antiferromagnetic Kondo interaction down to J =0.3 t , where t is the nearest-neighbor hopping on the zigzag ladder. Geometrical frustration is shown to lead to at least two critical points: Starting from the strong-J limit, where almost local Kondo screening dominates and where the system is a nonmagnetic Kondo insulator, antiferromagnetic correlations between nearest-neighbor and next-nearest-neighbor local spins become stronger and stronger, until at Jcdim≈0.89 t frustration is alleviated by a spontaneous breaking of translational symmetry and a corresponding transition to a dimerized state. This is characterized by antiferromagnetic correlations along the legs and by alternating antiferro- and ferromagnetic correlations on the rungs of the ladder. A mechanism of partial Kondo screening that has been suggested for the Kondo lattice on the two-dimensional triangular lattice is not realized in the one-dimensional case. Furthermore, within the symmetry-broken dimerized state, there is a magnetic transition to a 90∘ quantum spin spiral with quasi-long-range order at Jcmag≈0.84 t . The quantum-critical point is characterized by a closure of the spin gap (with decreasing J ) and a divergence of the spin-correlation length and of the spin-structure factor S (q ) at wave vector q =π /2 . This is opposed to the model on the one-dimensional bipartite chain, which is known to have a finite spin gap for all J >0 at half filling.

Energy levels and exchange interactions of spin clusters

NASA Astrophysics Data System (ADS)

Belorizky, E.

1993-02-01

We first describe a simple method for diagonalizing the isotropic exchange Hamiltonian of a cluster of N spins in the most general case where all the exchange constants are different. The technique, based on the rotation invariance of the system, leads to a considerable reduction of the total matrix. Simple expressions of the magnetization and susceptibility are provided and an example of the determination of the exchange constants of a complex with five Cu^{2+} ions is given. It is also shown that for a large variety of spin configurations occuring in metal complexes, it is possible to diagonalize the dominant isotropic exchange spin hamiltonian in a straightforward way by using recoupling techniques. This allows to solve problems up to a nine spin cluster with spins having different g values. This survey is pursued by the theoretical approach of the magnetic properties of interacting spins on a finite ring with a detailed study of an oligonuclear metal nitroxide complex formed by six Mn^{2+}(S = 5/2) and six free radicals (s = 1/2). The temperature behaviour of the susceptibility is interpreted with a semi-classical model of a cyclic alternate finite chain. Finally we give a procedure for determining the three exchange constants of three spin 1/2 coupled by isotropic exchange constants in the unsolved case where these constants are all dilferent. Nous décrivons d'abord une méthode simple pour diagonaliser l'Hamiltonien d'échange isotrope d'un cluster de N spins dans le cas le plus général où toutes les constantes d'échange sont différentes. La technique, basée sur l'invariance rotationnelle du système, conduit à une réduction considérable de la matrice totale. On donne des expressions simples de l'aimantation et de la susceptibilité et la méthode est appliquée à la détermination des interactions d'échange d'un complexe comprenant cinq ions Cu^{2+}. On montre également que pour une assez grande variété de configurations de spins présentes dans les complexes métalliques, on peut résoudre l'Hamiltonien de spin d'échange isotrope dominant de manière directe par des techniques de recouplage. Ceci permet de traiter des clusters jusqu'à neuf spins, ces derniers pouvant avoir des facteurs g différents. Nous poursuivons cette revue par une étude théorique des propriétés magnétiques de spins en interaction sur un anneau avec une étude détaillée d'un complexe oligonucléaire métal-nitroxyde formé de six ions Mn^{2+}(S = 5/2) et de six radicaux libres (s = 1/2). Le comportement en fonction de la température de la susceptibilité est interprété à l'aide d'un modèle semi-classique de chaine alternée cyclique. Enfin, nous donnons un procédé pour déterminer les trois constantes d'échange d'un système de trois spins 1/2 couplés par échange isotrope dans le cas non résolu où ces trois constantes sont toutes différentes.

Ferromagnetic bond of Li{sub 10} cluster: An alternative approach in terms of effective ferromagnetic sites

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

Donoso, Roberto; Fuentealba, Patricio, E-mail: pfuentea@hotmail.es, E-mail: cardena@macul.ciencias.uchile.cl; Cárdenas, Carlos, E-mail: pfuentea@hotmail.es, E-mail: cardena@macul.ciencias.uchile.cl

In this work, a model to explain the unusual stability of atomic lithium clusters in their highest spin multiplicity is presented and used to describe the ferromagnetic bonding of high-spin Li{sub 10} and Li{sub 8} clusters. The model associates the (lack of-)fitness of Heisenberg Hamiltonian with the degree of (de-)localization of the valence electrons in the cluster. It is shown that a regular Heisenberg Hamiltonian with four coupling constants cannot fully explain the energy of the different spin states. However, a more simple model in which electrons are located not at the position of the nuclei but at the positionmore » of the attractors of the electron localization function succeeds in explaining the energy spectrum and, at the same time, explains the ferromagnetic bond found by Shaik using arguments of valence bond theory. In this way, two different points of view, one more often used in physics, the Heisenberg model, and the other in chemistry, valence bond, come to the same answer to explain those atypical bonds.« less

The A{sup 2+}Mn{sub 5}(SO{sub 4}){sub 6} family of triangular lattice, ferrimagnetic sulfates

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

West, D.V., E-mail: barelytone@gmail.co; McQueen, T.M.; Posen, I.D.

2009-06-15

A new family of anhydrous sulfates, A{sup 2+}Mn{sub 5}(SO{sub 4}){sub 6} (A=Pb, Ba, Sr) is reported. The crystal structures of PbMn{sub 5}(SO{sub 4}){sub 6} and SrMn{sub 5}(SO{sub 4}){sub 6} are solved by powder X-ray and neutron diffraction. BaMn{sub 5}(SO{sub 4}){sub 6} is isostructural. PbMn{sub 5}(SO{sub 4}){sub 6} crystallizes with P3-bar symmetry and unit cell parameters of a=14.551(1) A and c=7.535(1) A. The structure has rich features, including dimers of face-sharing MnO{sub 6} octahedra, and two complementary triangular layers of Mn atoms. All compounds undergo a magnetic ordering transition at 10 K, below which, the magnetic susceptibility of the compounds variesmore » systematically with the radius of the non-magnetic cation. Low temperature neutron diffraction shows that the complementary triangular layers result in a ferrimagnet with a net moment corresponding to one high spin Mn{sup 2+} per unit cell, correlating well with the magnetization data. The non-magnetic variant PbMg{sub 5}(SO{sub 4}){sub 6} is also reported. - Graphical abstract: A new family sulfates, A{sup 2+}Mn{sub 5}(SO{sub 4}){sub 6} (A=Pb, Ba, Sr) is reported. Structures are solved by powder neutron diffraction. PbMn{sub 5}(SO{sub 4}){sub 6} is trigonal with lattice parameters of a=14.551(1) A and c=7.535(1) A. The structure has dimers of face-sharing MnO{sub 6} octahedra, and two complementary triangular layers of Mn atoms that result in a ferrimagnet. All compounds magnetically order at 10 K. Low field susceptibility varies systematically with non-magnetic cation radius.« less

Parallelized traveling cluster approximation to study numerically spin-fermion models on large lattices

DOE PAGES

Mukherjee, Anamitra; Patel, Niravkumar D.; Bishop, Chris; ...

2015-06-08

Lattice spin-fermion models are quite important to study correlated systems where quantum dynamics allows for a separation between slow and fast degrees of freedom. The fast degrees of freedom are treated quantum mechanically while the slow variables, generically referred to as the “spins,” are treated classically. At present, exact diagonalization coupled with classical Monte Carlo (ED + MC) is extensively used to solve numerically a general class of lattice spin-fermion problems. In this common setup, the classical variables (spins) are treated via the standard MC method while the fermion problem is solved by exact diagonalization. The “traveling cluster approximation” (TCA)more » is a real space variant of the ED + MC method that allows to solve spin-fermion problems on lattice sizes with up to 10 3 sites. In this paper, we present a novel reorganization of the TCA algorithm in a manner that can be efficiently parallelized. Finally, this allows us to solve generic spin-fermion models easily on 10 4 lattice sites and with some effort on 10 5 lattice sites, representing the record lattice sizes studied for this family of models.« less

Parallelized traveling cluster approximation to study numerically spin-fermion models on large lattices

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

Mukherjee, Anamitra; Patel, Niravkumar D.; Bishop, Chris

Lattice spin-fermion models are quite important to study correlated systems where quantum dynamics allows for a separation between slow and fast degrees of freedom. The fast degrees of freedom are treated quantum mechanically while the slow variables, generically referred to as the “spins,” are treated classically. At present, exact diagonalization coupled with classical Monte Carlo (ED + MC) is extensively used to solve numerically a general class of lattice spin-fermion problems. In this common setup, the classical variables (spins) are treated via the standard MC method while the fermion problem is solved by exact diagonalization. The “traveling cluster approximation” (TCA)more » is a real space variant of the ED + MC method that allows to solve spin-fermion problems on lattice sizes with up to 10 3 sites. In this paper, we present a novel reorganization of the TCA algorithm in a manner that can be efficiently parallelized. Finally, this allows us to solve generic spin-fermion models easily on 10 4 lattice sites and with some effort on 10 5 lattice sites, representing the record lattice sizes studied for this family of models.« less

A grand unified model for liganded gold clusters

PubMed Central

Xu, Wen Wu; Zhu, Beien; Zeng, Xiao Cheng; Gao, Yi

2016-01-01

A grand unified model (GUM) is developed to achieve fundamental understanding of rich structures of all 71 liganded gold clusters reported to date. Inspired by the quark model by which composite particles (for example, protons and neutrons) are formed by combining three quarks (or flavours), here gold atoms are assigned three ‘flavours' (namely, bottom, middle and top) to represent three possible valence states. The ‘composite particles' in GUM are categorized into two groups: variants of triangular elementary block Au3(2e) and tetrahedral elementary block Au4(2e), all satisfying the duet rule (2e) of the valence shell, akin to the octet rule in general chemistry. The elementary blocks, when packed together, form the cores of liganded gold clusters. With the GUM, structures of 71 liganded gold clusters and their growth mechanism can be deciphered altogether. Although GUM is a predictive heuristic and may not be necessarily reflective of the actual electronic structure, several highly stable liganded gold clusters are predicted, thereby offering GUM-guided synthesis of liganded gold clusters by design. PMID:27910848

Studies of the spin Hamiltonian parameters and local structure for ZnO:Cu2+.

PubMed

Wu, Shao-Yi; Wei, Li-Hua; Zhang, Zhi-Hong; Wang, Xue-Feng; Hu, Yue-Xia

2008-12-15

The spin Hamiltonian parameters (the g factors and the hyperfine structure constants) and local structure for ZnO:Cu2+ are theoretically studied from the perturbation formulas of these parameters for a 3d9 ion under trigonally distorted tetrahedra. The ligand orbital and spin-orbit coupling contributions are taken into account from the cluster approach due to the significant covalency of the [CuO4](6-) cluster. According to the investigations, the impurity Cu2+ is suggested not to locate on the ideal Zn2+ site in ZnO but to undergo a slight outward displacement (approximately 0.01 angstroms) away from the ligand triangle along C3 axis. The calculated spin Hamiltonian parameters are in good agreement with the observed values. The validity of the above impurity displacement is also discussed.

Inter-instrument calibration using magnetic field data from Flux Gate Magnetometer (FGM) and Electron Drift Instrument (EDI) onboard Cluster

NASA Astrophysics Data System (ADS)

Nakamura, R.; Plaschke, F.; Teubenbacher, R.; Giner, L.; Baumjohann, W.; Magnes, W.; Steller, M.; Torbert, R. B.; Vaith, H.; Chutter, M.; Fornaçon, K.-H.; Glassmeier, K.-H.; Carr, C.

2013-07-01

We compare the magnetic field data obtained from the Flux-Gate Magnetometer (FGM) and the magnetic field data deduced from the gyration time of electrons measured by the Electron Drift Instrument (EDI) onboard Cluster to determine the spin axis offset of the FGM measurements. Data are used from orbits with their apogees in the magnetotail, when the magnetic field magnitude was between about 20 nT and 500 nT. Offset determination with the EDI-FGM comparison method is of particular interest for these orbits, because no data from solar wind are available in such orbits to apply the usual calibration methods using the Alfvén waves. In this paper, we examine the effects of the different measurement conditions, such as direction of the magnetic field relative to the spin plane and field magnitude in determining the FGM spin-axis offset, and also take into account the time-of-flight offset of the EDI measurements. It is shown that the method works best when the magnetic field magnitude is less than about 128 nT and when the magnetic field is aligned near the spin-axis direction. A remaining spin-axis offset of about 0.4 ~ 0.6 nT was observed between July and October 2003. Using multi-point multi-instrument measurements by Cluster we further demonstrate the importance of the accurate determination of the spin-axis offset when estimating the magnetic field gradient.

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.

Coulomb- and Antiferromagnetic-Induced Fission in Doubly Charged Cubelike Fe-S Clusters

NASA Astrophysics Data System (ADS)

Yang, Xin; Wang, Xue-Bin; Niu, Shuqiang; Pickett, Chris J.; Ichiye, Toshiko; Wang, Lai-Sheng

2002-09-01

We report the observation of symmetric fission in doubly charged Fe-S cluster anions, [Fe4S4X4]2- -->2[Fe2S2X2]- (X=Cl,Br), owing to both Coulomb repulsion and antiferromagnetic coupling. Photoelectron spectroscopy shows that both the parent and the fission fragments have similar electronic structures and confirms the inverted energy schemes due to the strong spin polarization of the Fe 3d levels. The current observation provides direct confirmation for the unusual spin couplings in the [Fe4S4X4]2- clusters, which contain two valent-delocalized and ferromagnetically coupled Fe2S2 subunits.

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

Ellis, D.E.; Gubanov, V.A.; Rosen, A.

The electronic structure of actinide monoxides AcO and dioxides AcO/sub 2/, where Ac = Th, U, Np, Pu, Am, Cm and Bk has been studied by molecular cluster methods based on the first-principles one-electron local density theory. Molecular orbitals for nearest neighbor clusters AcO/sup 10 -//sub 6/ and AcO/sup 12 -//sub 8/ representative of monoxide and dioxide lattices were obtained using non-relativistic spin-restricted and spin-polarized Hartree-Fock-Slater models for the entire series. Fully relativistic Dirac-Slater calculations were performed for ThO, UO and NpO in order to explore magnitude of spin-orbit splittings and level shifts in valence structure. Self-consistent iterations were carriedmore » out for NpO, in which the NpO/sub 6/ cluster was embedded in the molecular field of the solid. Finally, a ''moment polarized'' model which combines both spin-polarization and relativistic effects in a consistent fashion was applied to the NpO system. Covalent mixing of oxygen 2p and Ac 5f orbitals was found to increase rapidly across the actinide series; metal s,p,d covalency was found to be nearly constant. Mulliken atomic population analysis of cluster eigenvectors shows that free-ion crystal field models are unreliable, except for the light actinides. X-ray photoelectron line shapes have been calculated and are found to compare rather well with experimental data on the dioxides.« less

Inclusion of orbital relaxation and correlation through the unitary group adapted open shell coupled cluster theory using non-relativistic and scalar relativistic Hamiltonians to study the core ionization potential of molecules containing light to medium-heavy elements

NASA Astrophysics Data System (ADS)

Sen, Sangita; Shee, Avijit; Mukherjee, Debashis

2018-02-01

The orbital relaxation attendant on ionization is particularly important for the core electron ionization potential (core IP) of molecules. The Unitary Group Adapted State Universal Coupled Cluster (UGA-SUMRCC) theory, recently formulated and implemented by Sen et al. [J. Chem. Phys. 137, 074104 (2012)], is very effective in capturing orbital relaxation accompanying ionization or excitation of both the core and the valence electrons [S. Sen et al., Mol. Phys. 111, 2625 (2013); A. Shee et al., J. Chem. Theory Comput. 9, 2573 (2013)] while preserving the spin-symmetry of the target states and using the neutral closed-shell spatial orbitals of the ground state. Our Ansatz invokes a normal-ordered exponential representation of spin-free cluster-operators. The orbital relaxation induced by a specific set of cluster operators in our Ansatz is good enough to eliminate the need for different sets of orbitals for the ground and the core-ionized states. We call the single configuration state function (CSF) limit of this theory the Unitary Group Adapted Open-Shell Coupled Cluster (UGA-OSCC) theory. The aim of this paper is to comprehensively explore the efficacy of our Ansatz to describe orbital relaxation, using both theoretical analysis and numerical performance. Whenever warranted, we also make appropriate comparisons with other coupled-cluster theories. A physically motivated truncation of the chains of spin-free T-operators is also made possible by the normal-ordering, and the operational resemblance to single reference coupled-cluster theory allows easy implementation. Our test case is the prediction of the 1s core IP of molecules containing a single light- to medium-heavy nucleus and thus, in addition to demonstrating the orbital relaxation, we have addressed the scalar relativistic effects on the accuracy of the IPs by using a hierarchy of spin-free Hamiltonians in conjunction with our theory. Additionally, the contribution of the spin-free component of the two-electron Gaunt term, not usually taken into consideration, has been estimated at the Self-Consistent Field (ΔSCF) level and is found to become increasingly important and eventually quite prominent for molecules with third period atoms and below. The accuracies of the IPs computed using UGA-OSCC are found to be of the same order as the Coupled Cluster Singles Doubles (ΔCCSD) values while being free from spin contamination. Since the UGA-OSCC uses a common set of orbitals for the ground state and the ion, it obviates the need of two N5 AO to MO transformation in contrast to the ΔCCSD method.

Inclusion of orbital relaxation and correlation through the unitary group adapted open shell coupled cluster theory using non-relativistic and scalar relativistic Hamiltonians to study the core ionization potential of molecules containing light to medium-heavy elements.

PubMed

Sen, Sangita; Shee, Avijit; Mukherjee, Debashis

2018-02-07

The orbital relaxation attendant on ionization is particularly important for the core electron ionization potential (core IP) of molecules. The Unitary Group Adapted State Universal Coupled Cluster (UGA-SUMRCC) theory, recently formulated and implemented by Sen et al. [J. Chem. Phys. 137, 074104 (2012)], is very effective in capturing orbital relaxation accompanying ionization or excitation of both the core and the valence electrons [S. Sen et al., Mol. Phys. 111, 2625 (2013); A. Shee et al., J. Chem. Theory Comput. 9, 2573 (2013)] while preserving the spin-symmetry of the target states and using the neutral closed-shell spatial orbitals of the ground state. Our Ansatz invokes a normal-ordered exponential representation of spin-free cluster-operators. The orbital relaxation induced by a specific set of cluster operators in our Ansatz is good enough to eliminate the need for different sets of orbitals for the ground and the core-ionized states. We call the single configuration state function (CSF) limit of this theory the Unitary Group Adapted Open-Shell Coupled Cluster (UGA-OSCC) theory. The aim of this paper is to comprehensively explore the efficacy of our Ansatz to describe orbital relaxation, using both theoretical analysis and numerical performance. Whenever warranted, we also make appropriate comparisons with other coupled-cluster theories. A physically motivated truncation of the chains of spin-free T-operators is also made possible by the normal-ordering, and the operational resemblance to single reference coupled-cluster theory allows easy implementation. Our test case is the prediction of the 1s core IP of molecules containing a single light- to medium-heavy nucleus and thus, in addition to demonstrating the orbital relaxation, we have addressed the scalar relativistic effects on the accuracy of the IPs by using a hierarchy of spin-free Hamiltonians in conjunction with our theory. Additionally, the contribution of the spin-free component of the two-electron Gaunt term, not usually taken into consideration, has been estimated at the Self-Consistent Field (ΔSCF) level and is found to become increasingly important and eventually quite prominent for molecules with third period atoms and below. The accuracies of the IPs computed using UGA-OSCC are found to be of the same order as the Coupled Cluster Singles Doubles (ΔCCSD) values while being free from spin contamination. Since the UGA-OSCC uses a common set of orbitals for the ground state and the ion, it obviates the need of two N 5 AO to MO transformation in contrast to the ΔCCSD method.

Triosmium Clusters on a Support: Determination of Structure by X-Ray Absorption Spectroscopy and High-Resolution Microscopy

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

Shareghe, Mehraeen; Chi, Miaofang; Browning, Nigel D.

2011-01-01

The structures of small, robust metal clusters on a solid support were determined by a combination of spectroscopic and microscopic methods: extended X-ray absorption fine structure (EXAFS) spectroscopy, scanning transmission electron microscopy (STEM), and aberration-corrected STEM. The samples were synthesized from [Os{sub 3}(CO){sub 12}] on MgO powder to provide supported clusters intended to be triosmium. The results demonstrate that the supported clusters are robust in the absence of oxidants. Conventional high-angle annular dark-field (HAADF) STEM images demonstrate a high degree of uniformity of the clusters, with root-mean-square (rms) radii of 2.03 {+-} 0.06 {angstrom}. The EXAFS OsOs coordination number ofmore » 2.1 {+-} 0.4 confirms the presence of triosmium clusters on average and correspondingly determines an average rms cluster radius of 2.02 {+-} 0.04 {angstrom}. The high-resolution STEM images show the individual Os atoms in the clusters, confirming the triangular structures of their frames and determining OsOs distances of 2.80 {+-} 0.14 {angstrom}, matching the EXAFS value of 2.89 {+-} 0.06 {angstrom}. IR and EXAFS spectra demonstrate the presence of CO ligands on the clusters. This set of techniques is recommended as optimal for detailed and reliable structural characterization of supported clusters.« less

Field-induced cluster spin glass and inverse symmetry breaking enhanced by frustration

NASA Astrophysics Data System (ADS)

Schmidt, M.; Zimmer, F. M.; Magalhaes, S. G.

2018-03-01

We consider a cluster disordered model to study the interplay between short- and long-range interactions in geometrically frustrated spin systems under an external magnetic field (h). In our approach, the intercluster long-range disorder (J) is analytically treated to get an effective cluster model that is computed exactly. The clusters follow a checkerboard lattice with first-neighbor (J1) and second-neighbor (J2) interactions. We find a reentrant transition from the cluster spin-glass (CSG) state to a paramagnetic (PM) phase as the temperature decreases for a certain range of h. This inverse symmetry breaking (ISB) appears as a consequence of both quenched disorder with frustration and h, that introduce a CSG state with higher entropy than the polarized PM phase. The competitive scenario introduced by antiferromagnetic (AF) short-range interactions increases the CSG state entropy, leading to continuous ISB transitions and enhancing the ISB regions, mainly in the geometrically frustrated case (J1 =J2). Remarkably, when strong AF intracluster couplings are present, field-induced CSG phases can be found. These CSG regions are strongly related to the magnetization plateaus observed in this cluster disordered system. In fact, it is found that each field-induced magnetization jump brings a CSG region. We notice that geometrical frustration, as well as cluster size, play an important role in the magnetization plateaus and, therefore, are also relevant in the field-induced glassy states. Our findings suggest that competing interactions support ISB and field-induced CSG phases in disordered cluster systems under an external magnetic field.

Ferromagnetic spin coupling in the chromium dimer cation: Measurements by photodissociation spectroscopy combined with coupled-cluster calculations

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

Egashira, Kazuhiro, E-mail: egashira@clusterlab.jp; Yamada, Yurika; Kita, Yukiumi

2015-02-07

The magnetic coupling of the chromium dimer cation, Cr{sub 2}{sup +}, has been an outstanding problem for decades. An optical absorption spectrum of Cr{sub 2}{sup +} has been obtained by photodissociation spectroscopy in the photon-energy range from 2.0 to 5.0 eV. Besides, calculations have been performed by the equation-of-motion coupled-cluster singles and doubles method for vertical excitation of the species. Their coincidence supports our assignment that the ground electronic state exhibits a ferromagnetic spin coupling, which is contrary to those of neutral and negatively charged dimers, Cr{sub 2} and Cr{sub 2}{sup −}, in their lowest spin states.

Computational chemistry of modified [MFe3S4] and [M2Fe2S4] clusters: assessment of trends in electronic structure and properties.

PubMed

Jensen, Kasper P; Ooi, Bee-Lean; Christensen, Hans E M

2008-12-18

The aim of this work is to understand the molecular evolution of iron-sulfur clusters in terms of electronic structure and function. Metal-substituted models of biological [Fe(4)S(4)] clusters in oxidation states [M(x)Fe(4-x)S(4)](3+/2+/1+) have been studied by density functional theory (M = Cr, Mn, Fe, Co, Ni, Cu, Zn, and Pd, with x = 1 or 2). Most of these clusters have not been characterized before. For those that have been characterized experimentally, very good agreement is obtained, implying that also the predicted structures and properties of new clusters are accurate. Mean absolute errors are 0.024 A for bond lengths ([Fe(4)S(4)], [NiFe(3)S(4)], [CoFe(3)S(4)]) and 0.09 V for shifts in reduction potentials relative to the [Fe(4)S(4)] cluster. All structures form cuboidal geometries similar to the all-iron clusters, except the Pd-substituted clusters, which instead form highly distorted trigonal and tetragonal local sites in compromised, pseudocuboidal geometries. In contrast to other electron-transfer sites, cytochromes, blue copper proteins, and smaller iron-sulfur clusters, we find that the [Fe(4)S(4)] clusters are very insensitive to metal substitution, displaying quite small changes in reorganization energies and reduction potentials upon substitution. Thus, the [Fe(4)S(4)] clusters have an evolutionary advantage in being robust to pollution from other metals, still retaining function. We analyze in detail the electronic structure of individual clusters and rationalize spin couplings and redox activity. Often, several configurations are very close in energy, implying possible use as spin-crossover systems, and spin states are predicted accurately in all but one case ([CuFe(3)S(4)]). The results are anticipated to be helpful in defining new molecular systems with catalytic and magnetic properties.

Highly anisotropic exchange interactions in a trigonal bipyramidal cyanide-bridged Ni(II)3Os(III)2 cluster.

PubMed

Palii, Andrei V; Reu, Oleg S; Ostrovsky, Sergei M; Klokishner, Sophia I; Tsukerblat, Boris S; Hilfiger, Matthew; Shatruk, Michael; Prosvirin, Andrey; Dunbar, Kim R

2009-06-25

This article is a part of our efforts to control the magnetic anisotropy in cyanide-based exchange-coupled systems with the eventual goal to obtain single-molecule magnets with higher blocking temperatures. We give the theoretical interpretation of the magnetic properties of the new pentanuclear complex {[Ni(II)(tmphen)(2)](3)[Os(III)(CN)(6)](2)} x 6 CH(3)CN (Ni(II)(3)Os(III)(2) cluster). Because the system contains the heavy Os(III) ions, spin-orbit coupling considerably exceeds the contributions from the low-symmetry crystal field and exchange coupling. The magnetic properties of the Ni(II)(3)Os(III)(2) cluster are described in the framework of a highly anisotropic pseudo-spin Hamiltonian that corresponds to the limit of strong spin-orbital coupling and takes into account the complex molecular structure. The model provides a good fit to the experimental data and allows the conclusion that the trigonal axis of the bipyramidal Ni(II)(3)Os(III)(2) cluster is a hard axis of magnetization. This explains the fact that in contrast with the isostructural trigonal bipyramidal Mn(III)(2)Mn(II)(3) cluster, the Ni(II)(3)Os(III)(2) system does not exhibit the single-molecule magnetic behavior.

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.

Island shape, size and interface dependency on electronic and magnetic properties of graphene hexagonal-boron nitride (h-BN) in-plane hybrids

NASA Astrophysics Data System (ADS)

Akman, Nurten; Özdoğan, Cem

2018-04-01

We systematically investigate the energetics of ion implantation, stability, electronic, and magnetic properties of graphene/hexagonal boron nitrate (h-BN) in-plane hybrids through first principle calculations. We consider hexagonal and triangular islands in supercells of graphene and h-BN layouts. In the case of triangular islands, both phases mix with each other by either solely Csbnd N or Csbnd B bonds. We also patterned triangles with predominating Csbnd N or Csbnd B bonds at their interfaces. The energetics of island implantation is discussed in detail. Formation energies point out that the island implantation could be even exothermic for all hybrids studied in this work. Effects of size and shape of the island, and dominating bonding sort at the island-layout interfaces on the stability, band gap, and magnetic properties of hybrids are studied particularly. The hybrids become more stable with increasing island size. Regardless of the layout, hybrids with hexagonal islands are all non-magnetic and semiconducting. One can thus open a band gap in the semimetallic graphene by mixing it with the h-BN phase. In general, hybrids containing graphene triangles show metallic property and exhibit considerable amount of magnetic moments for possible localized spin utilizations. Total magnetic moment of hybrids with both graphene and h-BN layouts increases with growing triangle island as well. The spin densities of magnetic hybrids are derived from interfaces of the islands and diminish towards their center. We suggest that the increase in stability and magnetic moment depend on the number of atoms at the interfaces rather than the island size.

Ground-state phase diagram in the Kugel-Khomskii model with finite spin-orbit interactions

NASA Astrophysics Data System (ADS)

Koga, Akihisa; Nakauchi, Shiryu; Nasu, Joji

2018-05-01

We study ground-state properties in the Kugel-Khomskii model on the two-dimensional honeycomb lattice. Using the cluster mean-field approximations, we deal with the exchange and spin-orbit couplings on an equal footing. We then discuss the stability of the ferromagnetically ordered states against the nonmagnetic state, which is adiabatically connected to the quantum spin liquid state realized in a strong spin-orbit coupling limit.

Magnetic and transport signatures of Rashba spin-orbit coupling on the Kondo lattice model in two dimensional clusters

NASA Astrophysics Data System (ADS)

Riera, Jose

2014-03-01

Motivated by emergent phenomena at oxide surfaces and heterostructures, particularly those involving transition metal oxides with perovskite crystal structure such as LaTiO3/SrTiO3, we examine the Kondo lattice model in the presence of a Rashba spin-orbit coupling (RSOC). Using an array of numerical techniques, under the assumption that the electrons on localized orbitals may be treated as classical continuum spins, we compute various charge, spin and transport properties on square clusters and on ladders at zero and finite temperatures. The main goal is to determine magnetic and transport signatures due to the RSOC. The same model can be used to study at an effective level the combined effect on magnetic and transport properties of Rashba and ferromagnetic moments, such as the ones present at LMnO3/SrMnO3 interfaces. Support from CONICET (ARGENTINA).

Metal substitution in the active site of nitrogenase MFe(7)S(9) (M = Mo(4+), V(3+), Fe(3+)).

PubMed

Lovell, Timothy; Torres, Rhonda A; Han, Wen-Ge; Liu, Tiqing; Case, David A; Noodleman, Louis

2002-11-04

The unifying view that molybdenum is the essential component in nitrogenase has changed over the past few years with the discovery of a vanadium-containing nitrogenase and an iron-only nitrogenase. The principal question that has arisen for the alternative nitrogenases concerns the structures of their corresponding cofactors and their metal-ion valence assignments and whether there are significant differences with that of the more widely known molybdenum-iron cofactor (FeMoco). Spin-polarized broken-symmetry (BS) density functional theory (DFT) calculations are used to assess which of the two possible metal-ion valence assignments (4Fe(2+)4Fe(3+) or 6Fe(2+)2Fe(3+)) for the iron-only cofactor (FeFeco) best represents the resting state. For the 6Fe(2+)2Fe(3+) oxidation state, the spin coupling pattern for several spin state alignments compatible with S = 0 were generated and assessed by energy criteria. The most likely BS spin state is composed of a 4Fe cluster with spin S(a) = (7)/(2) antiferromagnetically coupled to a 4Fe' cluster with spin S(b) = (7)/(2). This state has the lowest DFT energy for the isolated FeFeco cluster and displays calculated Mössbauer isomer shifts consistent with experiment. Although the S = 0 resting state of FeFeco has recently been proposed to have metal-ion valencies of 4Fe(2+)4Fe(3+) (derived from experimental Mössbauer isomer shifts), our isomer shift calculations for the 4Fe(2+)4Fe(3+) oxidation state are in poorer agreement with experiment. Using the Mo(4+)6Fe(2+)Fe(3+) oxidation level of the cofactor as a starting point, the structural consequences of replacement of molybdenum (Mo(4+)) with vanadium (V(3+)) or iron (Fe(3+)) in the cofactor have been investigated. The size of the cofactor cluster shows a dependency on the nature of the heterometal and increases in the order FeMoco < FeVco < FeFeco.

Properties of Prussian blue materials manifested in molecular complexes: observation of cyanide linkage isomerism and spin-crossover behavior in pentanuclear cyanide clusters.

PubMed

Shatruk, Mikhail; Dragulescu-Andrasi, Alina; Chambers, Kristen E; Stoian, Sebastian A; Bominaar, Emile L; Achim, Catalina; Dunbar, Kim R

2007-05-16

Pentanuclear, cyanide-bridged clusters [M(tmphen)2]3[M'(CN)6]2 (M/M' = Zn/Cr (1), Zn/Fe (2), Fe/Fe (3), Fe/Co (4), and Fe/Cr (5); tmphen = 3,4,7,8-tetramethyl-1,10-phenanthroline) were prepared by combining [M'III(CN)6]3- anions with mononuclear complexes of MII ions with two capping tmphen ligands. The clusters consist of a trigonal bipyramidal (TBP) core with three MII ions in the equatorial positions and two M'III ions in the axial positions. Compounds 1-4 are isostructural and crystallize in the monoclinic space group P21/c. Complex 5 crystallizes in the enantiomorphic space group P3221. The magnetic properties of compounds 1 and 2 reflect the contributions of the individual [CrIII(CN)6]3- and [FeIII(CN)6]3- ions. The FeII ions in compounds 3 and 4 exhibit a gradual, temperature-induced spin transition between high spin (HS) and low spin (LS), as determined by the combination of Mössbauer spectroscopy, magnetic measurements, and single-crystal X-ray studies. The investigation of compound 5 by these methods and by IR spectroscopy indicates that cyanide linkage isomerism occurs during cluster formation. The magnetic behavior of 5 is determined by weak ferromagnetic coupling between the axial CrIII centers mediated by the equatorial diamagnetic FeII ions. Mössbauer spectra collected in the presence of a high applied field have allowed, for the first time, the direct experimental observation of uncompensated spin density at diamagnetic metal ions that bridge paramagnetic metal ions.

Discovery of the Kinematic Alignment of Early-type Galaxies in the Virgo Cluster

NASA Astrophysics Data System (ADS)

Kim, Suk; Jeong, Hyunjin; Lee, Jaehyun; Lee, Youngdae; Joo, Seok-Joo; Kim, Hak-Sub; Rey, Soo-Chang

2018-06-01

Using the kinematic position angles (PAkin), an accurate indicator for the spin axis of a galaxy, obtained from the ATLAS3D integral-field-unit (IFU) spectroscopic data, we discovered that 57 Virgo early-type galaxies tend to prefer the specific PAkin values of 20° and 100°, suggesting that they are kinematically aligned with each other. These kinematic alignment angles are further associated with the directions of the two distinct axes of the Virgo cluster extending east–west and north–south, strongly suggesting that the two distinct axes are the filamentary structures within the cluster as a trace of infall patterns of galaxies. Given that the spin axis of a massive early-type galaxy does not change easily even in clusters from the hydrodynamic simulations, Virgo early-type galaxies are likely to fall into the cluster along the filamentary structures while maintaining their angular momentum. This implies that many early-type galaxies in clusters are formed in filaments via major mergers before subsequently falling into the cluster. Investigating the kinematic alignment in other clusters will allow us to understand the formation of galaxy clusters and early-type galaxies.

Geometric Triangular Chiral Hexagon Crystal-Like Complexes Organization in Pathological Tissues Biological Collision Order

PubMed Central

Díaz, Jairo A.; Jaramillo, Natalia A.; Murillo, Mauricio F.

2007-01-01

The present study describes and documents self-assembly of geometric triangular chiral hexagon crystal like complex organizations (GTCHC) in human pathological tissues.The authors have found this architectural geometric expression at macroscopic and microscopic levels mainly in cancer processes. This study is based essentially on macroscopic and histopathologic analyses of 3000 surgical specimens: 2600 inflammatory lesions and 400 malignant tumours. Geometric complexes identified photographically at macroscopic level were located in the gross surgical specimen, and these areas were carefully dissected. Samples were taken to carry out histologic analysis. Based on the hypothesis of a collision genesis mechanism and because it is difficult to carry out an appropriate methodological observation in biological systems, the authors designed a model base on other dynamic systems to obtain indirect information in which a strong white flash wave light discharge, generated by an electronic device, hits over the lines of electrical conductance structured in helicoidal pattern. In their experimental model, the authors were able to reproduce and to predict polarity, chirality, helicoid geometry, triangular and hexagonal clusters through electromagnetic sequential collisions. They determined that similar events among constituents of extracelular matrix which drive and produce piezoelectric activity are responsible for the genesis of GTCHC complexes in pathological tissues. This research suggests that molecular crystals represented by triangular chiral hexagons derived from a collision-attraction event against collagen type I fibrils emerge at microscopic and macroscopic scales presenting a lateral assembly of each side of hypertrophy helicoid fibers, that represent energy flow in cooperative hierarchically chiral electromagnetic interaction in pathological tissues and arises as a geometry of the equilibrium in perturbed biological systems. Further interdisciplinary studies must be carried out to reproduce, manipulate and amplify their activity and probably use them as a base to develop new therapeutic strategies in cancer. PMID:18074008

Effect of two different treatments for reducing grape yield in Vitis vinifera cv Syrah on wine composition and quality: berry thinning versus cluster thinning.

PubMed

Gil, M; Esteruelas, M; González, E; Kontoudakis, N; Jiménez, J; Fort, F; Canals, J M; Hermosín-Gutiérrez, I; Zamora, F

2013-05-22

The influence of two treatments for reducing grape yield, cluster thinning and berry thinning, on red wine composition and quality were studied in a Vitis vinifera cv Syrah vineyard in AOC Penedès (Spain). Cluster thinning reduced grape yield per vine by around 40% whereas berry thinning only reduced it by around 20%. Cluster thinning grapes had higher soluble solids content than control grapes, and their resultant wines have greater anthocyanin and polysaccharide concentrations than the control wine. Wine obtained from berry thinning grapes had a higher total phenolic index, greater flavonol, proanthocyanidin, and polysaccharide concentrations, and lower titratable acidity than the control wine. Wines obtained from both treatments were sufficiently different from the control wine to be significantly distinguished by a trained panel in a triangular test. Even though both treatments seem to be effective at improving the quality of wine, berry thinning has the advantage because it has less impact on crop yield reduction.

Discovery of 4ms and 7 MS Pulsars in M15 (F & H)

NASA Astrophysics Data System (ADS)

Middleditch, J.

1992-12-01

Observations of M15 taken during Oct. 23-Nov. 1 1991 with the Arecibo 305-m telescope at 430 MHz, which were analyzed using 2-billion point Fourier transforms on supercomputers at Los Alamos National Laboratory, reveal two new ms pulsars in the globular cluster, M15. The sixth and fastest yet discovered in this cluster, M15F, has a spin rate of 248.3 Hz, while the eighth and latest to be discovered in this cluster has a spin rate of 148.3 Hz, the only one known so far in the frequency interval of 100-200 Hz. Further details and implications of these discoveries will be discussed.

Infinite number of solvable generalizations of XY-chain, with cluster state, and with central charge c = m/2

NASA Astrophysics Data System (ADS)

Minami, Kazuhiko

2017-12-01

An infinite number of spin chains are solved and it is derived that the ground-state phase transitions belong to the universality classes with central charge c = m / 2, where m is an integer. The models are diagonalized by automatically obtained transformations, many of which are different from the Jordan-Wigner transformation. The free energies, correlation functions, string order parameters, exponents, central charges, and the phase diagram are obtained. Most of the examples consist of the stabilizers of the cluster state. A unified structure of the one-dimensional XY and cluster-type spin chains is revealed, and other series of solvable models can be obtained through this formula.

Spectroscopic and electric properties of the LiCs molecule: a coupled cluster study including higher excitations

NASA Astrophysics Data System (ADS)

Sørensen, L. K.; Fleig, T.; Olsen, J.

2009-08-01

Aimed at obtaining complete and highly accurate potential energy surfaces for molecules containing heavy elements, we present a new general-order coupled cluster method which can be applied in the framework of the spin-free Dirac formalism. As an initial application we present a systematic study of electron correlation and relativistic effects on the spectroscopic and electric properties of the LiCs molecule in its electronic ground state. In particular, we closely investigate the importance of excitations higher than coupled cluster doubles, spin-free and spin-dependent relativistic effects and the correlation of outer-core electrons on the equilibrium bond length, the harmonic vibrational frequency, the dissociation energy, the dipole moment and the static electric dipole polarizability. We demonstrate that our new implementation allows for highly accurate calculations not only in the bonding region but also along the complete potential curve. The quality of our results is demonstrated by a vibrational analysis where an almost complete set of vibrational levels has been calculated accurately.

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.

Holonomy Attractor Connecting Spaces of Different Curvature Responsible for ``Anomalies''

NASA Astrophysics Data System (ADS)

Binder, Bernd

2009-03-01

In this lecture paper we derive Magic Angle Precession (MAP) from first geometric principles. MAP can arise in situations, where precession is multiply related to spin, linearly by time or distance (dynamic phase, rolling, Gauss law) and transcendentally by the holonomy loop path (geometric phase). With linear spin-precession coupling, gyroscopes can be spun up and down to very high frequencies via low frequency holonomy control induced by external accelerations, which provides for extreme coupling strengths or "anomalies" that can be tested by the powerball or gyrotwister device. Geometrically, a gyroscopic manifold with spherical metric is tangentially aligned to a precession wave channel with conic or hyperbolic metric (like the relativistic Thomas precession). Transporting triangular spin/precession vector relations across the tangential boundary of contact with SO(3) Lorentz symmetry, we get extreme vector currents near the attractor fixed points in precession phase space, where spin currents remain intact while crossing the contact boundaries between regions of different curvature signature (-1, 0, +1). The problem can be geometrically solved by considering a curvature invariant triangular condition, which holds on surfaces with different curvature that are in contact and locally parallel. In this case two out of three angles are identical, whereas the third angle is different due to holonomy. If we require that the side length ratio corresponding to these angles are invariant we get a geodesic chaotic attractor, which is a cosine map cos(x)˜Mx in parameter space providing for fixed points, limit cycle bifurcations, and singularities. The situation could be quite natural and common in the context of vector currents in curved spacetime and gauge theories. MAP could even be part of the electromagnetic interaction, where the electric charge is the geometric U(1) precession spin current and gauge potential with magnetic effects given by extra rotations under the SO(3). MAP can be extended to a neural network, where the synaptic connection of the holonomy attractor is just the mathematical condition adjusting and bridging spaces with positive (spherical) and negative (hyperbolic) curvature allowing for lossless/supra spin currents. Another strategy is to look for existing spin/precession anomalies and corresponding nonlinear holonomy conditions at the most fundamental level from the quark level to the cosmic scale. In these sceneries the geodesic attractor could control holonomy and curvature near the fixed points. It was proposed in 2002 that this should happen with electrons in atomic orbits showing a Berry phase part of the Rydberg or Sommerfeld fine structure constant and in 2003 that this effect could be responsible for (in)stabilities in the nuclear range and in superconductors. In 2008 it was shown that the attractor is part of the chaotic mechanical dynamics successfully at work in the Gyro-twister fitness device, and in 2007-2009 that there could be some deep relevance to "anomalies" in many scenarios even on the cosmic scales. Thus, we will point to and discuss some possible future applications that could be utilized for metric engineering: generating artificial holonomy and curvature (DC effect) for propulsion, or forcing holonomy waves (AC effect) in hyperbolic space-time, which are just gravitational waves interesting for communication.

Computational Fluid Dynamics (CFD) Simulations of a Finned Projectile with Microflaps for Flow Control

DTIC Science & Technology

2016-04-01

fields associated with these control mechanisms for US Army weapons are complex, involving 3-dimensional (3-D) shock- boundary layer interactions...distribution over the rear finned section and thus produce control forces and moments. Dykes et al.6 used a flat - plate fin interaction design of...cells—tetrahedrals, triangular prisms, and pyramids—were used in the mesh. Grid points shown in Fig. 3a were clustered in the boundary layer region

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.

Quantitative analysis on electric dipole energy in Rashba band splitting.

PubMed

Hong, Jisook; Rhim, Jun-Won; Kim, Changyoung; Ryong Park, Seung; Hoon Shim, Ji

2015-09-01

We report on quantitative comparison between the electric dipole energy and the Rashba band splitting in model systems of Bi and Sb triangular monolayers under a perpendicular electric field. We used both first-principles and tight binding calculations on p-orbitals with spin-orbit coupling. First-principles calculation shows Rashba band splitting in both systems. It also shows asymmetric charge distributions in the Rashba split bands which are induced by the orbital angular momentum. We calculated the electric dipole energies from coupling of the asymmetric charge distribution and external electric field, and compared it to the Rashba splitting. Remarkably, the total split energy is found to come mostly from the difference in the electric dipole energy for both Bi and Sb systems. A perturbative approach for long wave length limit starting from tight binding calculation also supports that the Rashba band splitting originates mostly from the electric dipole energy difference in the strong atomic spin-orbit coupling regime.

Quantitative analysis on electric dipole energy in Rashba band splitting

PubMed Central

Hong, Jisook; Rhim, Jun-Won; Kim, Changyoung; Ryong Park, Seung; Hoon Shim, Ji

2015-01-01

We report on quantitative comparison between the electric dipole energy and the Rashba band splitting in model systems of Bi and Sb triangular monolayers under a perpendicular electric field. We used both first-principles and tight binding calculations on p-orbitals with spin-orbit coupling. First-principles calculation shows Rashba band splitting in both systems. It also shows asymmetric charge distributions in the Rashba split bands which are induced by the orbital angular momentum. We calculated the electric dipole energies from coupling of the asymmetric charge distribution and external electric field, and compared it to the Rashba splitting. Remarkably, the total split energy is found to come mostly from the difference in the electric dipole energy for both Bi and Sb systems. A perturbative approach for long wave length limit starting from tight binding calculation also supports that the Rashba band splitting originates mostly from the electric dipole energy difference in the strong atomic spin-orbit coupling regime. PMID:26323493

Nearest-neighbor Kitaev exchange blocked by charge order in electron-doped α -RuCl3

NASA Astrophysics Data System (ADS)

Koitzsch, A.; Habenicht, C.; Müller, E.; Knupfer, M.; Büchner, B.; Kretschmer, S.; Richter, M.; van den Brink, J.; Börrnert, F.; Nowak, D.; Isaeva, A.; Doert, Th.

2017-10-01

A quantum spin liquid might be realized in α -RuCl3 , a honeycomb-lattice magnetic material with substantial spin-orbit coupling. Moreover, α -RuCl3 is a Mott insulator, which implies the possibility that novel exotic phases occur upon doping. Here, we study the electronic structure of this material when intercalated with potassium by photoemission spectroscopy, electron energy loss spectroscopy, and density functional theory calculations. We obtain a stable stoichiometry at K0.5RuCl3 . This gives rise to a peculiar charge disproportionation into formally Ru2 + (4 d6 ) and Ru3 + (4 d5 ). Every Ru 4 d5 site with one hole in the t2 g shell is surrounded by nearest neighbors of 4 d6 character, where the t2 g level is full and magnetically inert. Thus, each type of Ru site forms a triangular lattice, and nearest-neighbor interactions of the original honeycomb are blocked.

Mechanism of Superconductivity in Quasi-Two-Dimensional Organic Conductor β-(BDA-TTP) Salts

NASA Astrophysics Data System (ADS)

Nonoyama, Yoshito; Maekawa, Yukiko; Kobayashi, Akito; Suzumura, Yoshikazu; Ito, Hiroshi

2008-09-01

We investigate theoretically the superconductivity of two-dimensional organic conductors, β-(BDA-TTP)2SbF6 and β-(BDA-TTP)2AsF6, to understand the role of the spin and charge fluctuations. The transition temperature is estimated by applying random phase approximation to an extended Hubbard model wherein realistic transfer energies are estimated by extended Hückel calculation. We find a gapless superconducting state with a dxy-like symmetry, which is consistent with the experimental results obtained by specific heat and scanning tunneling microscope. In the present model with an effectively half-filled triangular lattice, spin fluctuation competes with charge fluctuation as a mechanism of pairing interaction since both fluctuations have the same characteristic momentum q=(π,0) for V being smaller than U. This is in contrast to a model with a quarter-filled square lattice, wherein both fluctuations contribute cooperatively to pairing interaction due to fluctuations having different characteristic momenta. The resultant difference in the superconductivity of these two materials is also discussed.

Magnetization plateau as a result of the uniform and gradual electron doping in a coupled spin-electron double-tetrahedral chain

NASA Astrophysics Data System (ADS)

Gálisová, Lucia

2017-11-01

The double-tetrahedral chain in a longitudinal magnetic field, whose nodal lattice sites occupied by the localized Ising spins regularly alternate with triangular plaquettes with the dynamics described by the Hubbard model, is rigorously investigated. It is demonstrated that the uniform change of electron concentration controlled by the chemical potential in a combination with the competition between model parameters and the external magnetic field leads to the formation of one chiral and seven nonchiral phases at the absolute zero temperature. Rational plateaux at one-third and one-half of the saturation magnetization can also be identified in the low-temperature magnetization curves. On the other hand, the gradual electron doping results in 11 different ground-state regions that distinguish from each other by the evolution of the electron distribution during this process. Several doping-dependent magnetization plateaux are observed in the magnetization process as a result of the continuous change of electron content in the model.

Spin correlated dielectric memory and rejuvenation in multiferroic CuCrS{sub 2}

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

Karmakar, A.; Dey, K.; Majumdar, S.

We report a rare consequence of memory effect in dielectric response (ϵ) and magnetic field induced rejuvenation in a relaxor-type multiferroic chalcogenide, CuCrS{sub 2}. Despite reasonably high conductivity, we are able to detect significant spontaneous polarization using an improvised technique verifying ferroelectric (FE) order. Concomitant appearance of both FE and antiferromagnetic orders authenticates multiferroicity. A smeared out FE transition and strong frequency dependence of the broadened peak in ϵ obeying Dynamical scaling law signify relaxor properties. We discuss the role of geometrical frustration in the antiferromagnetically coupled layered triangular lattice and metal ligand hybridization for these unusual properties.

A neural-network potential through charge equilibration for WS2: From clusters to sheets

NASA Astrophysics Data System (ADS)

Hafizi, Roohollah; Ghasemi, S. Alireza; Hashemifar, S. Javad; Akbarzadeh, Hadi

2017-12-01

In the present work, we use a machine learning method to construct a high-dimensional potential for tungsten disulfide using a charge equilibration neural-network technique. A training set of stoichiometric WS2 clusters is prepared in the framework of density functional theory. After training the neural-network potential, the reliability and transferability of the potential are verified by performing a crystal structure search on bulk phases of WS2 and by plotting energy-area curves of two different monolayers. Then, we use the potential to investigate various triangular nano-clusters and nanotubes of WS2. In the case of nano-structures, we argue that 2H atomic configurations with sulfur rich edges are thermodynamically more stable than the other investigated configurations. We also studied a number of WS2 nanotubes which revealed that 1T tubes with armchair chirality exhibit lower bending stiffness.

Magnetic dipole interactions in crystals

NASA Astrophysics Data System (ADS)

Johnston, David C.

2016-01-01

The influence of magnetic dipole interactions (MDIs) on the magnetic properties of local-moment Heisenberg spin systems is investigated. A general formulation is presented for calculating the eigenvalues λ and eigenvectors μ ̂ of the MDI tensor of the magnetic dipoles in a line (one dimension, 1D), within a circle (2D) or a sphere (3D) of radius r surrounding a given moment μ⃗i for given magnetic propagation vectors k for collinear and coplanar noncollinear magnetic structures on both Bravais and non-Bravais spin lattices. Results are calculated for collinear ordering on 1D chains, 2D square and simple-hexagonal (triangular) Bravais lattices, 2D honeycomb and kagomé non-Bravais lattices, and 3D cubic Bravais lattices. The λ and μ ̂ values are compared with previously reported results. Calculations for collinear ordering on 3D simple tetragonal, body-centered tetragonal, and stacked triangular and honeycomb lattices are presented for c /a ratios from 0.5 to 3 in both graphical and tabular form to facilitate comparison of experimentally determined easy axes of ordering on these Bravais lattices with the predictions for MDIs. Comparisons with the easy axes measured for several illustrative collinear antiferromagnets (AFMs) are given. The calculations are extended to the cycloidal noncollinear 120∘ AFM ordering on the triangular lattice where λ is found to be the same as for collinear AFM ordering with the same k. The angular orientation of the ordered moments in the noncollinear coplanar AFM structure of GdB4 with a distorted stacked 3D Shastry-Sutherland spin-lattice geometry is calculated and found to be in disagreement with experimental observations, indicating the presence of another source of anisotropy. Similar calculations for the undistorted 2D and stacked 3D Shastry-Sutherland lattices are reported. The thermodynamics of dipolar magnets are calculated using the Weiss molecular field theory for quantum spins, including the magnetic transition temperature Tm and the ordered moment, magnetic heat capacity, and anisotropic magnetic susceptibility χ versus temperature T . The anisotropic Weiss temperature θp in the Curie-Weiss law for T >Tm is calculated. A quantitative study of the competition between FM and AFM ordering on cubic Bravais lattices versus the demagnetization factor in the absence of FM domain effects is presented. The contributions of Heisenberg exchange interactions and of the MDIs to Tm and to θp are found to be additive, which simplifies analysis of experimental data. Some properties in the magnetically-ordered state versus T are presented, including the ordered moment and magnetic heat capacity and, for AFMs, the dipolar anisotropy of the free energy and the perpendicular critical field. The anisotropic χ for dipolar AFMs is calculated both above and below the Néel temperature TN and the results are illustrated for a simple tetragonal lattice with c /a >1 , c /a =1 (cubic), and c /a <1 , where a change in sign of the χ anisotropy is found at c /a =1 . Finally, following the early work of Keffer [Phys. Rev. 87, 608 (1952), 10.1103/PhysRev.87.608], the dipolar anisotropy of χ above TN=69 K of the prototype collinear Heisenberg-exchange-coupled tetragonal compound MnF2 is calculated and found to be in excellent agreement with experimental single-crystal literature data above 130 K, where the smoothly increasing deviation of the experimental data from the theory on cooling from 130 K to TN is deduced to arise from dynamic short-range collinear c -axis AFM ordering in this temperature range driven by the exchange interactions.

Improving the distinguishable cluster results: spin-component scaling

NASA Astrophysics Data System (ADS)

Kats, Daniel

2018-06-01

The spin-component scaling is employed in the energy evaluation to improve the distinguishable cluster approach. SCS-DCSD reaction energies reproduce reference values with a root-mean-squared deviation well below 1 kcal/mol, the interaction energies are three to five times more accurate than DCSD, and molecular systems with a large amount of static electron correlation are still described reasonably well. SCS-DCSD represents a pragmatic approach to achieve chemical accuracy with a simple method without triples, which can also be applied to multi-configurational molecular systems.

Modeling the active site of [NiFe] hydrogenases and the [NiFeu] subsite of the C-cluster of carbon monoxide dehydrogenases: low-spin iron(II) versus high-spin iron(II).

PubMed

Weber, Katharina; Erdem, Özlen F; Bill, Eckhard; Weyhermüller, Thomas; Lubitz, Wolfgang

2014-06-16

A series of four [S2Ni(μ-S)2FeCp*Cl] compounds with different tetradentate thiolate/thioether ligands bound to the Ni(II) ion is reported (Cp* = C5Me5). The {S2Ni(μ-S)2Fe} core of these compounds resembles structural features of the active site of [NiFe] hydrogenases. Detailed analyses of the electronic structures of these compounds by Mössbauer and electron paramagnetic resonance spectroscopy, magnetic measurements, and density functional theory calculations reveal the oxidation states Ni(II) low spin and Fe(II) high spin for the metal ions. The same electronic configurations have been suggested for the Cred1 state of the C-cluster [NiFeu] subsite in carbon monoxide dehydrogenases (CODH). The Ni-Fe distance of ∼3 Å excludes a metal-metal bond between nickel and iron, which is in agreement with the computational results. Electrochemical experiments show that iron is the redox active site in these complexes, performing a reversible one-electron oxidation. The four complexes are discussed with regard to their similarities and differences both to the [NiFe] hydrogenases and the C-cluster of Ni-containing CODH.

Thermal emergence of laser-induced spin dynamics for a Ni4 cluster

NASA Astrophysics Data System (ADS)

Sold, S.; Lefkidis, G.; Kamble, B.; Berakdar, J.; Hübner, W.

2018-05-01

We investigate the thermodynamic behavior of laser-induced spin dynamics of a perfect and a distorted Ni4 square in combination with an external thermal bath, by using the Lindblad-superoperator formalism. The energies of the planar molecules are determined with highly correlated ab initio quantum-chemistry calculations. When the distorted structure couples to the thermal bath a unique spin dynamics, i.e., a spin flip, emerges, due to the interplay of optically and thermally induced electronic transitions. The charge and spin relaxation times in dependence on the coupling strength and the bath temperature are determined and compared.

Route to the Smallest Doped Semiconductor: Mn(2+)-Doped (CdSe)13 Clusters.

PubMed

Yang, Jiwoong; Fainblat, Rachel; Kwon, Soon Gu; Muckel, Franziska; Yu, Jung Ho; Terlinden, Hendrik; Kim, Byung Hyo; Iavarone, Dino; Choi, Moon Kee; Kim, In Young; Park, Inchul; Hong, Hyo-Ki; Lee, Jihwa; Son, Jae Sung; Lee, Zonghoon; Kang, Kisuk; Hwang, Seong-Ju; Bacher, Gerd; Hyeon, Taeghwan

2015-10-14

Doping semiconductor nanocrystals with magnetic transition-metal ions has attracted fundamental interest to obtain a nanoscale dilute magnetic semiconductor, which has unique spin exchange interaction between magnetic spin and exciton. So far, the study on the doped semiconductor NCs has usually been conducted with NCs with larger than 2 nm because of synthetic challenges. Herein, we report the synthesis and characterization of Mn(2+)-doped (CdSe)13 clusters, the smallest doped semiconductors. In this study, single-sized doped clusters are produced in large scale. Despite their small size, these clusters have semiconductor band structure instead of that of molecules. Surprisingly, the clusters show multiple excitonic transitions with different magneto-optical activities, which can be attributed to the fine structure splitting. Magneto-optically active states exhibit giant Zeeman splittings up to elevated temperatures (128 K) with large g-factors of 81(±8) at 4 K. Our results present a new synthetic method for doped clusters and facilitate the understanding of doped semiconductor at the boundary of molecules and quantum nanostructure.

Simulating Self-Assembly with Simple Models

NASA Astrophysics Data System (ADS)

Rapaport, D. C.

Results from recent molecular dynamics simulations of virus capsid self-assembly are described. The model is based on rigid trapezoidal particles designed to form polyhedral shells of size 60, together with an atomistic solvent. The underlying bonding process is fully reversible. More extensive computations are required than in previous work on icosahedral shells built from triangular particles, but the outcome is a high yield of closed shells. Intermediate clusters have a variety of forms, and bond counts provide a useful classification scheme

Nonlinear dust-lattice waves: a modified Toda lattice

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

Cramer, N. F.

Charged dust grains in a plasma interact with a Coulomb potential, but also with an exponential component to the potential, due to Debye shielding in the background plasma. Here we investigate large-amplitude oscillations and waves in dust-lattices, employing techniques used in Toda lattice analysis. The lattice consists of a linear chain of particles, or a periodic ring as occurs in experimentally observed dust particle clusters. The particle motion has a triangular waveform, and chaotic motion for large amplitude motion of a grain.

Two-leg SU ( 2 n ) spin ladder: A low-energy effective field theory approach

DOE PAGES

Lecheminant, P.; Tsvelik, A. M.

2015-05-07

We present a field-theory analysis of a model of two SU( 2n)-invariant magnetic chains coupled by a generic interaction preserving time reversal and inversion symmetry. Contrary to the SU(2)-invariant case the zero-temperature phase diagram of such two-leg spin ladder does not contain topological phases. Thus, only generalized Valence Bond Solid phases are stabilized when n > 1 with different wave vectors and ground-state degeneracies. In particular, we find a phase which is made of a cluster of 2n spins put in an SU( 2n) singlet state. For n = 3, this cluster phase is relevant to ¹⁷³Yb ultracold atoms, withmore » an emergent SU(6) symmetry, loaded in a double-well optical lattice.« less

Cluster-transfer reactions with radioactive beams: A spectroscopic tool for neutron-rich nuclei

DOE PAGES

Bottoni, S.; Leoni, S.; Fornal, B.; ...

2015-08-27

An exploratory experiment performed at REX-ISOLDE to investigate cluster-transfer reactions with radioactive beams in inverse kinematics is presented. The aim of the experiment was to test the potential of cluster-transfer reactions at the Coulomb barrier as a mechanism to explore the structure of exotic neutron-rich nuclei. The reactions 7Li( 98Rb,αxn) and 7Li( 98Rb,txn) were studied through particle-γ coincidence measurements, and the results are presented in terms of the observed excitation energies and spins. Moreover, the reaction mechanism is qualitatively discussed as a transfer of a clusterlike particle within a distorted-wave Born approximation framework. The results indicate that cluster-transfer reactions canmore » be described well as a direct process and that they can be an efficient method to investigate the structure of neutron-rich nuclei at medium-high excitation energies and spins.« less

B =5 Skyrmion as a two-cluster system

NASA Astrophysics Data System (ADS)

Gudnason, Sven Bjarke; Halcrow, Chris

2018-06-01

The classical B =5 Skyrmion can be approximated by a two-cluster system in which a B =1 Skyrmion is attached to a core B =4 Skyrmion. We quantize this system, allowing the B =1 to freely orbit the core. The configuration space is 11 dimensional but simplifies significantly after factoring out the overall spin and isospin degrees of freedom. We exactly solve the free quantum problem and then include an interaction potential between the Skyrmions numerically. The resulting energy spectrum is compared to the corresponding nuclei—the helium-5/lithium-5 isodoublet. We find approximate parity doubling not seen in the experimental data. In addition, we fail to obtain the correct ground-state spin. The framework laid out for this two-cluster system can readily be modified for other clusters and in particular for other B =4 n +1 nuclei, of which B =5 is the simplest example.

Angstrom-Resolution Magnetic Resonance Imaging of Single Molecules via Wave-Function Fingerprints of Nuclear Spins

NASA Astrophysics Data System (ADS)

Ma, Wen-Long; Liu, Ren-Bao

2016-08-01

Single-molecule sensitivity of nuclear magnetic resonance (NMR) and angstrom resolution of magnetic resonance imaging (MRI) are the highest challenges in magnetic microscopy. Recent development in dynamical-decoupling- (DD) enhanced diamond quantum sensing has enabled single-nucleus NMR and nanoscale NMR. Similar to conventional NMR and MRI, current DD-based quantum sensing utilizes the "frequency fingerprints" of target nuclear spins. The frequency fingerprints by their nature cannot resolve different nuclear spins that have the same noise frequency or differentiate different types of correlations in nuclear-spin clusters, which limit the resolution of single-molecule MRI. Here we show that this limitation can be overcome by using "wave-function fingerprints" of target nuclear spins, which is much more sensitive than the frequency fingerprints to the weak hyperfine interaction between the targets and a sensor under resonant DD control. We demonstrate a scheme of angstrom-resolution MRI that is capable of counting and individually localizing single nuclear spins of the same frequency and characterizing the correlations in nuclear-spin clusters. A nitrogen-vacancy-center spin sensor near a diamond surface, provided that the coherence time is improved by surface engineering in the near future, may be employed to determine with angstrom resolution the positions and conformation of single molecules that are isotope labeled. The scheme in this work offers an approach to breaking the resolution limit set by the "frequency gradients" in conventional MRI and to reaching the angstrom-scale resolution.

Non-flipping 13C spins near an NV center in diamond: hyperfine and spatial characteristics by density functional theory simulation of the C510[NV]H252 cluster

NASA Astrophysics Data System (ADS)

Nizovtsev, A. P.; Kilin, S. Ya; Pushkarchuk, A. L.; Pushkarchuk, V. A.; Kuten, S. A.; Zhikol, O. A.; Schmitt, S.; Unden, T.; Jelezko, F.

2018-02-01

Single NV centers in diamond coupled by hyperfine interaction (hfi) to neighboring 13C nuclear spins are now widely used in emerging quantum technologies as elements of quantum memory adjusted to a nitrogen-vacancy (NV) center electron spin qubit. For nuclear spins with low flip-flop rate, single shot readout was demonstrated under ambient conditions. Here we report on a systematic search for such stable NV-13C systems using density functional theory to simulate the hfi and spatial characteristics of all possible NV-13C complexes in the H-terminated cluster C510[NV]-H252 hosting the NV center. Along with the expected stable ‘NV-axial-13C’ systems wherein the 13C nuclear spin is located on the NV axis, we found for the first time new families of positions for the 13C nuclear spin exhibiting negligible hfi-induced flipping rates due to near-symmetric local spin density distribution. Spatially, these positions are located in the diamond bilayer passing through the vacancy of the NV center and being perpendicular to the NV axis. Analysis of available publications showed that, apparently, some of the predicted non-axial near-stable NV-13C systems have already been observed experimentally. A special experiment performed on one of these systems confirmed the prediction made.

Intramolecular and Lattice Dynamics in V6-nIVVnV O7(OCH3)12 Crystal

NASA Astrophysics Data System (ADS)

Yablokov, Yu. V.; Augustyniak-Jabłokow, M. A.; Borshch, S.; Daniel, C.; Hartl, H.

2006-08-01

Multi-nuclear mixed-valence clusters V4IVV2VO7(OCH3)12 were studied by X-band EPR in the temperature range 4.2-300 K. An isotropic exchange interactions between four VIV ions with individual spin Si=1/2 determine the energy levels structure of the compound with the total spin states S=0, 1, and 2, which are doubled and split due to the extra electron transfer. The spin-Hamiltonian approach was used for the analysis of the temperature dependences of the EPR spectra parameters and the cluster dynamics. Two types of the electron transfer are assumed: the single jump transfer leading to the splitting of the total spin states by intervals comparable in magnitude with the exchange parameter J≈100-150cm-1 and the double jump one resulting in dynamics. The dependence of the transition ratesνtr on the energy of the total spin states was observed. In particular, in the range 300-220 K the νtr ≈0.7×1010 cm-1 and below 180 K the νtr≈1×1010 cm-1 was estimated. The g-factors of the spin states were shown to depend on the values of the intermediate spins. A phase transition in the T-range 210-180 K leading to the change in the initial VIV ions localization was discovered.

Spin relaxation in geometrically frustrated pyrochlores

NASA Astrophysics Data System (ADS)

Dunsiger, Sarah Ruth

This thesis describes muSR experiments which focus on systems where the magnetic ions occupy the vertices of edge or corner sharing triangular units, in particular the pyrochlores A2B2O7. The scientific interest in pyrochlores is based on the fact that they display novel magnetic behaviour at low temperatures due to geometrical frustration. The ground state of these systems is sensitively dependent on such factors as the range of the spin-spin interactions, disorder, anisotropy, thermal and quantum fluctuations. For example, Y2Mo2O7 shows many features reminiscent of a conventional spin glass, even though this material has nominally zero chemical disorder. It is found that the muon spin polarisation obeys a time-field scaling relation which indicates that the spin-spin autocorrelation function has a power law form in time, in stark contrast with the exponential form often assumed for conventional magnets above their transition temperature. Gd2Ti2O7 shows long range order, but only at a temperature much lower than its Curie-Weiss temperature, a signature of a frustrated system. In the paramagnetic regime, it is well described by an isotropic Heisenberg Hamiltonian with nearest neighbour couplings in the presence of a Zeeman interaction, from which the spin-spin autocorrelation function may be calculated as a power series in time. The muon spin relaxation rate decreases with magnetic field as the Zeeman energy becomes comparable with the exchange coupling between Gd spins. Thus, an independent measure of the exchange coupling or equivalently the Gd spin fluctuation rate is extracted. By contrast, Tb2Ti2O7 has been identified as a type of cooperative paramagnet. Short range correlations develop below 50 K. However, there is no long range ordering down to very low temperatures (0.075 K). The Tb3+ ion is subject to strong crystal electric field effects: point charge calculations indicate that this system is Ising like at low temperatures. Thus this system may be analogous to water ice, a system theoretically predicted to have finite entropy at zero temperature. It is possible to qualitatively explain the unusual changes in T1-1 as a function of applied magnetic field which are also observed using muSR.

Adiabatic demagnetization of the antiferromagnetic spin-1/2 Heisenberg hexagonal cluster

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

Deb, Moumita, E-mail: moumitadeb44@gmail.com; Ghosh, Asim Kumar, E-mail: asimkumar96@yahoo.com

2016-05-23

Exact analytic expressions of eigenvalues of the antiferromagnetic spin-1/2 Heisenberg hexagon in the presence of uniform magnetic field have been obtained. Magnetization process, nature of isentrops and properties of magneto caloric effect in terms of adiabatic demagnetization have been investigated. Theoretical results have been used to study the magneto caloric effect of the spin-1/2 Heisenberg hexagonal compound Cu{sub 3}WO{sub 6}.

Quantum phases of dipolar rotors on two-dimensional lattices

NASA Astrophysics Data System (ADS)

Abolins, B. P.; Zillich, R. E.; Whaley, K. B.

2018-03-01

The quantum phase transitions of dipoles confined to the vertices of two-dimensional lattices of square and triangular geometry is studied using path integral ground state quantum Monte Carlo. We analyze the phase diagram as a function of the strength of both the dipolar interaction and a transverse electric field. The study reveals the existence of a class of orientational phases of quantum dipolar rotors whose properties are determined by the ratios between the strength of the anisotropic dipole-dipole interaction, the strength of the applied transverse field, and the rotational constant. For the triangular lattice, the generic orientationally disordered phase found at zero and weak values of both dipolar interaction strength and applied field is found to show a transition to a phase characterized by net polarization in the lattice plane as the strength of the dipole-dipole interaction is increased, independent of the strength of the applied transverse field, in addition to the expected transition to a transverse polarized phase as the electric field strength increases. The square lattice is also found to exhibit a transition from a disordered phase to an ordered phase as the dipole-dipole interaction strength is increased, as well as the expected transition to a transverse polarized phase as the electric field strength increases. In contrast to the situation with a triangular lattice, on square lattices, the ordered phase at high dipole-dipole interaction strength possesses a striped ordering. The properties of these quantum dipolar rotor phases are dominated by the anisotropy of the interaction and provide useful models for developing quantum phases beyond the well-known paradigms of spin Hamiltonian models, implementing in particular a novel physical realization of a quantum rotor-like Hamiltonian that possesses an anisotropic long range interaction.

Ab initio model potential calculations on the electronic spectrum of Ni2 + -doped MgO including correlation, spin-orbit and embedding effects

NASA Astrophysics Data System (ADS)

Llusar, Rosa; Casarrubios, Marcos; Barandiarán, Zoila; Seijo, Luis

1996-10-01

An ab initio theoretical study of the optical absorption spectrum of Ni2+-doped MgO has been conducted by means of calculations in a MgO-embedded (NiO6)10-cluster. The calculations include long- and short-range embedding effects of electrostatic and quantum nature brought about by the MgO crystalline lattice, as well as electron correlation and spin-orbit effects within the (NiO6)10- cluster. The spin-orbit calculations have been performed using the spin-orbit-CI WB-AIMP method [Chem. Phys. Lett. 147, 597 (1988); J. Chem. Phys. 102, 8078 (1995)] which has been recently proposed and is applied here for the first time to the field of impurities in crystals. The WB-AIMP method is extended in order to handle correlation effects which, being necessary to produce accurate energy differences between spin-free states, are not needed for the proper calculation of spin-orbit couplings. The extension of the WB-AIMP method, which is also aimed at keeping the size of the spin-orbit-CI within reasonable limits, is based on the use of spin-free-state shifting operators. It is shown that the unreasonable spin-orbit splittings obtained for MgO:Ni2+ in spin-orbit-CI calculations correlating only 8 electrons become correct when the proposed extension is applied, so that the same CI space is used but energy corrections due to correlating up to 26 electrons are included. The results of the ligand field spectrum of MgO:Ni2+ show good overall agreement with the experimental measurements and a reassignment of the observed Eg(b3T1g) excited state is proposed and discussed.

Orphan Spins in the S=5/2 Antiferromagnet CaFe_{2}O_{4}.

PubMed

Stock, C; Rodriguez, E E; Lee, N; Demmel, F; Fouquet, P; Laver, M; Niedermayer, Ch; Su, Y; Nemkovski, K; Green, M A; Rodriguez-Rivera, J A; Kim, J W; Zhang, L; Cheong, S-W

2017-12-22

CaFe_{2}O_{4} is an anisotropic S=5/2 antiferromagnet with two competing A (↑↑↓↓) and B (↑↓↑↓) magnetic order parameters separated by static antiphase boundaries at low temperatures. Neutron diffraction and bulk susceptibility measurements, show that the spins near these boundaries are weakly correlated and a carry an uncompensated ferromagnetic moment that can be tuned with a magnetic field. Spectroscopic measurements find these spins are bound with excitation energies less than the bulk magnetic spin waves and resemble the spectra from isolated spin clusters. Localized bound orphaned spins separate the two competing magnetic order parameters in CaFe_{2}O_{4}.

Orphan Spins in the S =5/2 Antiferromagnet CaFe2O4

NASA Astrophysics Data System (ADS)

Stock, C.; Rodriguez, E. E.; Lee, N.; Demmel, F.; Fouquet, P.; Laver, M.; Niedermayer, Ch.; Su, Y.; Nemkovski, K.; Green, M. A.; Rodriguez-Rivera, J. A.; Kim, J. W.; Zhang, L.; Cheong, S.-W.

2017-12-01

CaFe2O4 is an anisotropic S =5/2 antiferromagnet with two competing A (↑↑↓↓) and B (↑↓↑↓) magnetic order parameters separated by static antiphase boundaries at low temperatures. Neutron diffraction and bulk susceptibility measurements, show that the spins near these boundaries are weakly correlated and a carry an uncompensated ferromagnetic moment that can be tuned with a magnetic field. Spectroscopic measurements find these spins are bound with excitation energies less than the bulk magnetic spin waves and resemble the spectra from isolated spin clusters. Localized bound orphaned spins separate the two competing magnetic order parameters in CaFe2 O4 .

Dynamic nuclear polarization using frequency modulation at 3.34 T.

PubMed

Hovav, Y; Feintuch, A; Vega, S; Goldfarb, D

2014-01-01

During dynamic nuclear polarization (DNP) experiments polarization is transferred from unpaired electrons to their neighboring nuclear spins, resulting in dramatic enhancement of the NMR signals. While in most cases this is achieved by continuous wave (cw) irradiation applied to samples in fixed external magnetic fields, here we show that DNP enhancement of static samples can improve by modulating the microwave (MW) frequency at a constant field of 3.34 T. The efficiency of triangular shaped modulation is explored by monitoring the (1)H signal enhancement in frozen solutions containing different TEMPOL radical concentrations at different temperatures. The optimal modulation parameters are examined experimentally and under the most favorable conditions a threefold enhancement is obtained with respect to constant frequency DNP in samples with low radical concentrations. The results are interpreted using numerical simulations on small spin systems. In particular, it is shown experimentally and explained theoretically that: (i) The optimal modulation frequency is higher than the electron spin-lattice relaxation rate. (ii) The optimal modulation amplitude must be smaller than the nuclear Larmor frequency and the EPR line-width, as expected. (iii) The MW frequencies corresponding to the enhancement maxima and minima are shifted away from one another when using frequency modulation, relative to the constant frequency experiments. Copyright © 2013 Elsevier Inc. All rights reserved.

Ultrafast Microscopy of Spin-Momentum-Locked Surface Plasmon Polaritons.

PubMed

Dai, Yanan; Dąbrowski, Maciej; Apkarian, Vartkess A; Petek, Hrvoje

2018-06-26

Using two-photon photoemission electron microscopy (2P-PEEM) we image the polarization dependence of coupling and propagation of surface plasmon polaritons (SPPs) launched from edges of a triangular, micrometer size, single-crystalline Ag crystal by linearly or circularly polarized light. 2P-PEEM records interferences between the optical excitation field and SPPs it creates with nanofemto space-time resolution. Both the linearly and circularly polarized femtosecond light pulses excite spatially asymmetric 2PP yield distributions, which are imaged. We attribute the asymmetry for linearly polarized light to the relative alignments of the laser polarization and triangle edges, which affect the efficiency of excitation of the longitudinal component of the SPP field. For circular polarization, the asymmetry is caused by matching of the spin angular momenta (SAM) of light and the transverse SAM of SPPs. Moreover, we show that the interference patterns recorded in the 2P-PEEM images are cast by phase shifts and amplitudes for coupling of light into the longitudinal and transverse components of SPP fields. While the interference patterns depend on the excitation polarization, nanofemto movies show that the phase and group velocities of SPPs are independent of SAM of light in time-reversal invariant media. Simulations of the wave interference reproduce the polarization and spin-dependent coupling of optical pulses into SPPs.

Rotational symmetry breaking toward a string-valence bond solid phase in frustrated J1 -J2 transverse field Ising model

NASA Astrophysics Data System (ADS)

Sadrzadeh, M.; Langari, A.

2018-06-01

We study the effect of quantum fluctuations by means of a transverse magnetic field (Γ) on the highly degenerate ground state of antiferromagnetic J1 -J2 Ising model on the square lattice, at the limit J2 /J1 = 0.5 . We show that harmonic quantum fluctuations based on single spin flips can not lift such degeneracy, however an-harmonic quantum fluctuations based on multi spin cluster flip excitations lift the degeneracy toward a unique ground state with string-valence bond solid (VBS) nature. A cluster operator formalism has been implemented to incorporate an-harmonic quantum fluctuations. We show that cluster-type excitations of the model lead not only to lower the excitation energy compared with a single-spin flip but also to lift the extensive degeneracy in favor of a string-VBS state, which breaks lattice rotational symmetry with only two fold degeneracy. The tendency toward the broken symmetry state is justified by numerical exact diagonalization. Moreover, we introduce a map to find the relation between the present model on the checkerboard and square lattices.

Geometrically frustrated GdInO3: An exotic system to study negative thermal expansion and spin-lattice coupling

NASA Astrophysics Data System (ADS)

Paul, Barnita; Chatterjee, Swastika; Roy, Anushree; Midya, A.; Mandal, P.; Grover, Vinita; Tyagi, A. K.

2017-02-01

In this article, we report negative thermal expansion and spin frustration in hexagonal GdInO3. Rietveld refinements of the x-ray diffraction patterns reveal that the negative thermal expansion in the temperature range of 50-100 K stems from the triangular lattice of Gd3 + ions. The downward deviation of the low-temperature inverse susceptibility (χ-1) versus T plot from the Curie-Weiss law and the large value of the ratio, | θCW|/ TN>28 , where θCW and TN are respectively Curie-Weiss and Neel temperature, indicate a strong spin frustration, which inhibits long-range magnetic ordering down to 1.8 K. Magnetostriction measurements clearly demonstrate a spin-lattice coupling in the system. Low-temperature anomalous phonon softening, as obtained from temperature-dependent Raman measurements, also reveals the same. Our experimental observations are supported by first-principles density functional theory calculations of the electronic and phonon dispersion in GdInO3. The calculations suggest that the GdInO3 lattice is highly frustrated at low temperature. Further, the calculated normal mode frequencies of the Gd-related Γ point phonon modes reveal significant magnetoelastic coupling in this system. The competitive role of magnetic interaction energy and thermal stabilization energy in determining the change in interatomic distances is the possible origin for the negative thermal expansion in GdInO3 over a limited range of temperature.

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

Qin, Yuyuan; Wang, Siqi; Wang, Rui

The spin-orbit coupling strength of graphene can be enhanced by depositing iridium nanoclusters. Weak localization is intensely suppressed near zero fields after the cluster deposition, rather than changing to weak anti-localization. Fitting the magnetoresistance gives the spin relaxation time, which increases by two orders with the application of a back gate. The spin relaxation time is found to be proportional to the electronic elastic scattering time, demonstrating the Elliot–Yafet spin relaxation mechanism. A sizeable Kane–Mele-like coupling strength of over 5.5 meV is determined by extrapolating the temperature dependence to zero.

Spin-photon interface and spin-controlled photon switching in a nanobeam waveguide

NASA Astrophysics Data System (ADS)

Javadi, Alisa; Ding, Dapeng; Appel, Martin Hayhurst; Mahmoodian, Sahand; Löbl, Matthias Christian; Söllner, Immo; Schott, Rüdiger; Papon, Camille; Pregnolato, Tommaso; Stobbe, Søren; Midolo, Leonardo; Schröder, Tim; Wieck, Andreas Dirk; Ludwig, Arne; Warburton, Richard John; Lodahl, Peter

2018-05-01

The spin of an electron is a promising memory state and qubit. Connecting spin states that are spatially far apart will enable quantum nodes and quantum networks based on the electron spin. Towards this goal, an integrated spin-photon interface would be a major leap forward as it combines the memory capability of a single spin with the efficient transfer of information by photons. Here, we demonstrate such an efficient and optically programmable interface between the spin of an electron in a quantum dot and photons in a nanophotonic waveguide. The spin can be deterministically prepared in the ground state with a fidelity of up to 96%. Subsequently, the system is used to implement a single-spin photonic switch, in which the spin state of the electron directs the flow of photons through the waveguide. The spin-photon interface may enable on-chip photon-photon gates, single-photon transistors and the efficient generation of a photonic cluster state.

Ferromagnetism and spin glass ordering in transition metal alloys (invited)

NASA Astrophysics Data System (ADS)

Crane, S.; Carnegie, D. W., Jr.; Claus, H.

1982-03-01

Magnetic properties of transition metal alloys near the percolation threshold are often complicated by metallurgical effects. Alloys like AuFe, VFe, CuNi, RhNi, and PdNi are in general not random solid solutions but have various degrees of atomic clustering or short-range order (SRO), depending on the heat treatment. First, it is shown how the magnetic ordering temperature of these alloys varies with the degree of clustering or SRO. Second, by systematically changing this degree of clustering or SRO, important information can be obtained about the magnetic phase diagram. In all these alloys below the percolation limit, the onset of ferromagnetic order is probably preceded by a spin glass-type ordering. However, details of the magnetic phase diagram near the critical point can be quite different alloy systems.

Spin Vector Distribution in the Koronis Family for a Sample Complete to IAU H=10.88

NASA Astrophysics Data System (ADS)

Slivan, Stephen M.; Hosek, Matt; Sokol, Alyssa; Maynard, Sarah; Payne, Anna; Radford, Arden; Springmann, Alessondra; Mailhot, Emily; Midkiff, Alan; Russell, April; Stephens, Robert D.

2016-10-01

Because they share the same formation age, asteroid family members have experienced similar evolution for similar lengths of time, offering valuable information to help understand spin evolution processes. Clustered distributions of spin vectors determined from observations of ten of the largest Koronis family members (Slivan 2002) revealed evidence of spin modification by YORP thermal radiation torques (Vokrouhlický et al. 2003). The currently known spin vector sample in the Koronis family (Slivan et al., 2003; Slivan et al., 2009, Hanuš et al., 2011; Hanuš et al., 2013; Durech et al., 2016) clearly shows the two spin groupings observed among the large members: (1) the larger group with low-obliquity retrograde spin and periods between about 3 h and 30 h, and (2) a smaller group with prograde spin obliquity near 45° and periods near 8 h, characteristic of trapping in the s6 spin-orbit resonance (Vokrouhlický et al. 2003). There's also one "stray" longer-period prograde object with smaller obliquity, perhaps trapped in some other resonance.A limitation of the existing spin vector sample, which (using IAU H as a proxy for size) includes 16 of the brightest 27 members of the family, is that selection biases render it complete only to the brightest 12 members. Slivan et al. (2008) began a lightcurve observing program to increase the sample of Koronis family spin vectors down to about 20 km diameter.We report pole solutions that were determined for fourteen survey objects using lightcurves recorded from 2005-2016, which complete the Koronis spin vector sample to the brightest 22 members, now including 24 of the brightest 27 members. The larger sample adds several objects to the existing group of low-obliquity retrograde rotators, increasing the period range upward to almost 60 h, and also identifies two companions for the stray longer-period prograde spin object, strengthening the case for the presence of a second cluster of objects trapped in a spin-orbit resonance. The more complete distribution also reveals two new "strays" of its own - one lone fast prograde rotator, and one spin vector of atypical high obliquity, close to the ecliptic plane.

A Multifunctional Nanocage-based MOF with Tri- and Tetranuclear Zinc Cluster Secondary Building Units.

PubMed

Zhou, Zhongyuan; Xing, Xiushuang; Tian, Chongbin; Wei, Wei; Li, Dejing; Hu, Falu; Du, Shaowu

2018-02-15

A new Zn-cluster based MOF, [Zn 21 (BTC) 11 (μ 3 -OH) 3 (μ 4 -O) 3 (H 2 O) 18 ]·21EtOH (1) (H 3 BTC = 1,3,5-benzenetricarboxylic acid), with two different types of cluster nodes has been successfully synthesized from Zn 2+ and H 3 BTC under the solvothermal conditions. Single crystal X-ray diffraction studies reveal that 1 is a 3D trinodal (3,5,6)-c framework which features a large octahedral cage organized by nine Zn 3 O and nine Zn 4 O clusters SBUs and twenty-four triangular BTC 3- linkers. The Eu 3+ /Tb 3+ -incorporated derivative of 1 with 0.251% Eu 3+ and 0.269% Tb 3+ exhibits tunable luminescence from yellow to white and then to blue-green by changing the excitation wavelength from 308 to 315 nm. Metal ion exchange with Cu 2+ affords isomorphous Cu-based MOF with enhanced N 2 and CO 2 adsorption capacity. In addition, 1 can act as a selective luminescent sensor for Cu 2+ and Al 3+ ions.

Rigidity of transmembrane proteins determines their cluster shape

NASA Astrophysics Data System (ADS)

Jafarinia, Hamidreza; Khoshnood, Atefeh; Jalali, Mir Abbas

2016-01-01

Protein aggregation in cell membrane is vital for the majority of biological functions. Recent experimental results suggest that transmembrane domains of proteins such as α -helices and β -sheets have different structural rigidities. We use molecular dynamics simulation of a coarse-grained model of protein-embedded lipid membranes to investigate the mechanisms of protein clustering. For a variety of protein concentrations, our simulations under thermal equilibrium conditions reveal that the structural rigidity of transmembrane domains dramatically affects interactions and changes the shape of the cluster. We have observed stable large aggregates even in the absence of hydrophobic mismatch, which has been previously proposed as the mechanism of protein aggregation. According to our results, semiflexible proteins aggregate to form two-dimensional clusters, while rigid proteins, by contrast, form one-dimensional string-like structures. By assuming two probable scenarios for the formation of a two-dimensional triangular structure, we calculate the lipid density around protein clusters and find that the difference in lipid distribution around rigid and semiflexible proteins determines the one- or two-dimensional nature of aggregates. It is found that lipids move faster around semiflexible proteins than rigid ones. The aggregation mechanism suggested in this paper can be tested by current state-of-the-art experimental facilities.

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.

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

Yamaguchi, Kizashi; Nishihara, Satomichi; Saito, Toru

First principle calculations of effective exchange integrals (J) in the Heisenberg model for diradical species were performed by both symmetry-adapted (SA) multi-reference (MR) and broken-symmetry (BS) single reference (SR) methods. Mukherjee-type (Mk) state specific (SS) MR coupled-cluster (CC) calculations by the use of natural orbital (NO) references of ROHF, UHF, UDFT and CASSCF solutions were carried out to elucidate J values for di- and poly-radical species. Spin-unrestricted Hartree Fock (UHF) based coupled-cluster (CC) computations were also performed to these species. Comparison between UHF-NO(UNO)-MkMRCC and BS UHF-CC computational results indicated that spin-contamination of UHF-CC solutions still remains at the SD level.more » In order to eliminate the spin contamination, approximate spin-projection (AP) scheme was applied for UCC, and the AP procedure indeed corrected the error to yield good agreement with MkMRCC in energy. The CC double with spin-unrestricted Brueckner's orbital (UBD) was furthermore employed for these species, showing that spin-contamination involved in UHF solutions is largely suppressed, and therefore AP scheme for UBCCD removed easily the rest of spin-contamination. We also performed spin-unrestricted pure- and hybrid-density functional theory (UDFT) calculations of diradical and polyradical species. Three different computational schemes for total spin angular momentums were examined for the AP correction of the hybrid (H) UDFT. HUDFT calculations followed by AP, HUDFT(AP), yielded the S-T gaps that were qualitatively in good agreement with those of MkMRCCSD, UHF-CC(AP) and UB-CC(AP). Thus a systematic comparison among MkMRCCSD, UCC(AP) UBD(AP) and UDFT(AP) was performed concerning with the first principle calculations of J values in di- and poly-radical species. It was found that BS (AP) methods reproduce MkMRCCSD results, indicating their applicability to large exchange coupled systems.« less

Effect of H bond removal and changes in the position of the iron-sulphur head domain on the spin-lattice relaxation properties of the [2Fe-2S](2+) Rieske cluster in cytochrome bc(1).

PubMed

Sarewicz, Marcin; Dutka, Małgorzata; Pietras, Rafał; Borek, Arkadiusz; Osyczka, Artur

2015-10-14

Here, comparative electron spin-lattice relaxation studies of the 2Fe-2S iron-sulphur (Fe-S) cluster embedded in a large membrane protein complex - cytochrome bc1 - are reported. Structural modifications of the local environment alone (mutations S158A and Y160W removing specific H bonds between Fe-S and amino acid side chains) or in combination with changes in global protein conformation (mutations/inhibitors changing the position of the Fe-S binding domain within the protein complex) resulted in different redox potentials as well as g-, g-strain and the relaxation rates (T1(-1)) for the Fe-S cluster. The relaxation rates for T < 25 K were measured directly by inversion recovery, while for T > 60 K they were deduced from simulation of continuous wave EPR spectra of the cluster using a model that included anisotropy of Lorentzian broadening. In all cases, the relaxation rate involved contributions from direct, second-order Raman and Orbach processes, each dominating over different temperature ranges. The analysis of T1(-1) (T) over the range 5-120 K yielded the values of the Orbach energy (EOrb), Debye temperature θD and Raman process efficiency CRam for each variant of the protein. As the Orbach energy was generally higher for mutants S158A and Y160W, compared to wild-type protein (WT), it is suggested that H bond removal influences the geometry leading to increased strength of antiferromagnetic coupling between two Fe ions of the cluster. While θD was similar for all variants (∼107 K), the efficiency of the Raman process generally depends on the spin-orbit coupling that is lower for S158A and Y160W mutants, when compared to the WT. However, in several cases CRam did not only correlate with spin-orbit coupling but was also influenced by other factors - possibly the modification of protein rigidity and therefore the vibrational modes around the Fe-S cluster that change upon the movement of the iron-sulphur head domain.

Small-angle neutron scattering study of magnetic ordering and inhomogeneity across the martensitic phase transformation in Ni 50–xCo xMn₄₀Sn₁₀ alloys

DOE PAGES

Bhatti, Kanwal Preet; El-Khatib, S.; Srivastava, Vijay; ...

2012-04-27

The Heusler-derived multiferroic alloy Ni 50–xCo xMn₄₀Sn₁₀ has recently been shown to exhibit, at just above room temperature, a highly reversible martensitic phase transformation with an unusually large magnetization change. In this work the nature of the magnetic ordering above and below this transformation has been studied in detail in the critical composition range x = 6–8 via temperature-dependent (5–600 K) magnetometry and small-angle neutron scattering (SANS). We observe fairly typical paramagnetic to long-range-ordered ferromagnetic phase transitions on cooling to 420–430 K, with the expected critical spin fluctuations, followed by first-order martensitic phase transformations to a nonferromagnetic state below 360–390more » K. The static magnetization reveals complex magnetism in this low-temperature nonferromagnetic phase, including a Langevin-like field dependence, distinct spin freezing near 60 K, and significant exchange bias effects, consistent with superparamagnetic blocking of ferromagnetic clusters of nanoscopic dimensions. We demonstrate that these spin clusters, whose existence has been hypothesized in a variety of martensitic alloys exhibiting competition between ferromagnetic and antiferromagnetic exchange interactions, can be directly observed by SANS. The scattering data are consistent with a liquidlike spatial distribution of interacting magnetic clusters with a mean center-to-center spacing of 12 nm. Considering the behavior of the superparmagnetism, cooling-field and temperature-dependent exchange bias, and magnetic SANS, we discuss in detail the physical form and origin of these spin clusters, their intercluster interactions, the nature of the ground-state magnetic ordering in the martensitic phase, and the implications for our understanding of such alloy systems.« less

Review of NMR studies of nanoscale molecular magnets composed of geometrically frustrated antiferromagnetic triangles

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

Furukawa, Yuji

This paper presents a comprehensive review of nuclear magnetic resonance (NMR) studies performed on three nanoscale molecular magnets with different novel configurations of geometrically frustrated antiferromagnetic (AFM) triangles: (1) the isolated single AFM triangle K 6[V 15As 6O 42(H 2O)]·8H 2O (in short V15), (2) the spin ball [Mo 72Fe 30O 252(Mo 2O 7(H 2O)) 2(Mo 2O 8H 2(H 2O)) (CH 3COO) 12(H 2O) 91]·150H 2O (in short Fe30 spin ball), and (3) the twisted triangular spin tube [(CuCl 2tachH) 3Cl]Cl 2 (in short Cu3 spin tube). In V15t, from 51V NMR spectra, the local spin configurations were directly determinedmore » in both the nonfrustrated total spin S T = 3/2 state at higher magnetic fields (H ge; 2.7 T) and the two nearly degenerate S T = 1/2 ground states at lower magnetic fields (H ≤ 2.7 T). The dynamical magnetic properties of V15 were investigated by proton spin-lattice relaxation rate (1/T 1) measurements. In the S T = 3/2 state, 1/T 1 shows thermally activated behaviour as a function of temperature. On the other hand, the temperature independent behaviour of 1/T 1 at very low temperatures is observed in the frustrated S T = 1/2 ground state. Possible origins for the peculiar behaviour of 1/T 1 will be discussed in terms of magnetic fluctuations due to spin frustrations. In Fe30, static and dynamical properties of Fe 3+ (s = 5/2) have been investigated by proton NMR spectra and 1/T 1 measurements. From the temperature dependence of 1/T 1, the fluctuation frequency of the Fe 3+ spins is found to decrease with decreasing temperature, indicating spin freezing at low temperatures. The spin freezing is also evidenced by the observation of a sudden broadening of 1H NMR spectra below 0.6 K. Finally, 1H NMR data in Cu3 will be described. An observation of magnetic broadening of 1H NMR spectra at low temperatures below 1 K directly revealed a gapless ground state. The 1/T 1 measurements revealed a usual slow spin dynamics in the Cu3 spin tube.« less

Review of NMR studies of nanoscale molecular magnets composed of geometrically frustrated antiferromagnetic triangles

DOE PAGES

Furukawa, Yuji

2016-10-01

This paper presents a comprehensive review of nuclear magnetic resonance (NMR) studies performed on three nanoscale molecular magnets with different novel configurations of geometrically frustrated antiferromagnetic (AFM) triangles: (1) the isolated single AFM triangle K 6[V 15As 6O 42(H 2O)]·8H 2O (in short V15), (2) the spin ball [Mo 72Fe 30O 252(Mo 2O 7(H 2O)) 2(Mo 2O 8H 2(H 2O)) (CH 3COO) 12(H 2O) 91]·150H 2O (in short Fe30 spin ball), and (3) the twisted triangular spin tube [(CuCl 2tachH) 3Cl]Cl 2 (in short Cu3 spin tube). In V15t, from 51V NMR spectra, the local spin configurations were directly determinedmore » in both the nonfrustrated total spin S T = 3/2 state at higher magnetic fields (H ge; 2.7 T) and the two nearly degenerate S T = 1/2 ground states at lower magnetic fields (H ≤ 2.7 T). The dynamical magnetic properties of V15 were investigated by proton spin-lattice relaxation rate (1/T 1) measurements. In the S T = 3/2 state, 1/T 1 shows thermally activated behaviour as a function of temperature. On the other hand, the temperature independent behaviour of 1/T 1 at very low temperatures is observed in the frustrated S T = 1/2 ground state. Possible origins for the peculiar behaviour of 1/T 1 will be discussed in terms of magnetic fluctuations due to spin frustrations. In Fe30, static and dynamical properties of Fe 3+ (s = 5/2) have been investigated by proton NMR spectra and 1/T 1 measurements. From the temperature dependence of 1/T 1, the fluctuation frequency of the Fe 3+ spins is found to decrease with decreasing temperature, indicating spin freezing at low temperatures. The spin freezing is also evidenced by the observation of a sudden broadening of 1H NMR spectra below 0.6 K. Finally, 1H NMR data in Cu3 will be described. An observation of magnetic broadening of 1H NMR spectra at low temperatures below 1 K directly revealed a gapless ground state. The 1/T 1 measurements revealed a usual slow spin dynamics in the Cu3 spin tube.« less

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

Larson, Amber M.; Wilfong, Brandon; Moetakef, Pouya

A metal–insulator transition tuned by application of an external magnetic field occurs in the quasi-one dimensional system Bi1.7V8O16, which contains a mix of S = 1 and S = 1/2 vanadium cations. Unlike all other known vanadates, the magnetic susceptibility of Bi1.7V8O16 diverges in its insulating state, although no long-range magnetic ordering is observed from neutron diffraction measurements, possibly due to the frustrated geometry of the triangular ladders. Magnetotransport measurements reveal that the transition temperature is suppressed upon application of an external magnetic field, from 62.5 K at zero field to 40 K at 8 T. This behavior is bothmore » hysteretic and anisotropic, suggesting t2g orbital ordering of the V3+ and V4+ cations drives a first-order structural transition. Single crystal X-ray diffraction reveals a charge density wave of Bi3+ cations with a propagation vector of 0.846c*, which runs parallel to the triangular chain direction. Neutron powder diffraction measurements show a first-order structural transition, characterized by the coexistence of two tetragonal phases near the metal–insulator transition. Finally, we discuss the likelihood that ferromagnetic V–V dimers coexist with a majority spin-singlet state below the transition in Bi1.7V8O16.« less

Comparison of two-dimensional fast spin echo T2 weighted sequences and three-dimensional volume isotropic T2 weighted fast spin echo (VISTA) MRI in the evaluation of triangular fibrocartilage of the wrist.

PubMed

Park, Hee Jin; Lee, So Yeon; Kang, Kyung A; Kim, Eun Young; Shin, Hun Kyu; Park, Se Jin; Park, Jai Hyung; Kim, Eugene

2018-04-01

To compare image quality of three-dimensional volume isotropic T 2 weighted fast spin echo (3D VISTA) and two-dimensional (2D) T 2 weighted images (T2WI) for evaluation of triangular fibrocartilage (TFC) and to investigate whether 3D VISTA can replace 2D T 2 WI in evaluating TFC injury. This retrospective study included 69 patients who received wrist MRIs using both 2D T 2 WI and 3D VISTA techniques for assessment of wrist pathology, including TFC injury. Two radiologists measured the signal-to-noise ratio (SNR) and the contrast-to-noise ratio (CNR) of the two sequences. The anatomical identification score and diagnostic performance were independently assessed by two interpreters. The diagnostic abilities of 3D VISTA and 2D T 2 WI were analysed by sensitivity, specificity and accuracy for diagnosing TFC injury using surgically or clinically confirmed diagnostic reference standards. 17 cases (25%) were classified as having TFC injury. 2 cases (12%) were diagnosed surgically, and 15 cases (88%) were diagnosed by physical examination. 52 cases (75%) were diagnosed as having intact TFC. 8 of these cases (15%) were surgically confirmed, while the others were diagnosed by physical examination and clinical findings. The 3D VISTA images had significantly higher SNR and CNR values for the TFC than 2D T 2 WI images. The scores of 3D VISTA's total length, full width and sharpness were similar to those of 2D T 2 WI. We were unable to find a significant difference between 3D VISTA and 2D T 2 WI in the ability to diagnose TFC injury. 3D VISTA image quality is similar to that of 2D T 2 WI for TFC evaluation and is also excellent for tissue contrast. 3D VISTA can replace 2D images in TFC injury assessment. Advances in knowledge: 3D VISTA image quality is similar to that of 2D T 2 WI for TFC evaluation and is also excellent for tissue contrast. 3D VISTA can replace 2D images in TFC injury assessment.

Equation-of-motion coupled-cluster method for ionised states with spin-orbit coupling using open-shell reference wavefunction

NASA Astrophysics Data System (ADS)

Wang, Zhifan; Wang, Fan

2018-04-01

The equation-of-motion coupled-cluster method for ionised states at the singles and doubles level (EOM-IP-CCSD) with spin-orbit coupling (SOC) included in post-Hartree-Fock (HF) steps is extended to spatially non-degenerate open-shell systems such as high spin states of s1, p3, σ1 or π2 configuration in this work. Pseudopotentials are employed to treat relativistic effects and spin-unrestricted scalar relativistic HF determinant is adopted as reference in calculations. Symmetry is not exploited in the implementation since both time-reversal and spatial symmetry is broken due to SOC. IPs with the EOM-IP-CCSD approach are those from the 3Σ1- states for high spin state of π2 configuration, while the ground state is the 3Σ0- state. When removing an electron from the high spin state of p3 configuration, only the 3P2 state can be reached. The open-shell EOM-IP-CCSD approach with SOC was employed in calculating IPs of some open-shell atoms with s1 configuration, diatomic molecules with π2 configuration and SOC splitting of the ionised π1 state, as well as IPs of VA atoms with p3 configuration. Our results demonstrate that this approach can be applied to ionised states of spatially non-degenerate open-shell states containing heavy elements with reasonable accuracy.

Neutron diffraction studies of a four-coordinated hydride in near square-planar geometry

DOE PAGES

Liao, Jian -Hong; Dhayal, Rajendra Singh; Wang, Xiaoping; ...

2014-10-07

The structure of a nanospheric polyhydrido copper cluster, [Cu 20(H) 11{S 2P(O iPr) 2} 9], was determined by single-crystal neutron diffraction. Cu 20 cluster consists of an elongated triangular orthobicupola constructed from 18 Cu atoms that encapsulate a [Cu 2H 5} 3- ion in the center with an exceptionally short Cu-Cu distance. The eleven hydrides in the cluster display three different coordination modes to the Cu atoms: Six μ 3-hydrides in pyramidal geometry, two μ 4-hydrides in tetrahedral cavity, and three μ 4-hydrides in an unprecedented near square-planar geometry. The neutron data set was collected on a small crystal ofmore » the size 0.20 mm x 0.50 mm x 0.65 mm for seven days using the Spallation Neutron Source TOPAZ single-crystal time-of-flight Laue diffractometer at the Oak Ridge National Laboratory. Furthermore, the final R-factor is 8.64% for 16014 reflections.« less

A homonuclear spin-pair filter for solid-state NMR based on adiabatic-passage techniques

NASA Astrophysics Data System (ADS)

Verel, René; Baldus, Marc; Ernst, Matthias; Meier, Beat H.

1998-05-01

A filtering scheme for the selection of spin pairs (and larger spin clusters) under fast magic-angle spinning is proposed. The scheme exploits the avoided level crossing in spin pairs during an adiabatic amplitude sweep through the so-called HORROR recoupling condition. The advantages over presently used double-quantum filters are twofold. (i) The maximum theoretical filter efficiency is, due to the adiabatic variation, 100% instead of 73% as for transient methods. (ii) Since the filter does not rely on the phase-cycling properties of the double-quantum coherence, there is no need to obtain the full double-quantum intensity for all spins in the sample at one single point in time. The only important requirement is that all coupled spins pass through a two-spin state during the amplitude sweep. This makes the pulse scheme robust with respect to rf-amplitude missetting, rf-field inhomogeneity and chemical-shift offset.

Featured Image: A Slow-Spinning X-Ray Pulsar

NASA Astrophysics Data System (ADS)

Kohler, Susanna

2017-05-01

This image (click for a closer look!) reveals the sky location of a new discovery: the slowest spinning X-ray pulsar a spinning, highly magnetized neutron star ever found in an extragalactic globular cluster. The pulsar, XB091D (circled in the bottom left inset), lies in the globular cluster B091D in the Andromeda galaxy. In a recent study led by Ivan Zolotukhin (University of Toulouse, Moscow State University, and Special Astrophysical Observatory of the Russian Academy of Sciences), a team of scientists details the importance of this discovery. This pulsar is gradually spinning faster and faster a process thats known as recycling, thought to occur as a pulsar accretes material from a donor star in a binary system. Zolotukhin and collaborators think that this particular pairing formed relatively recently, when the pulsar captured a passing star into a binary system. Were now seeing it in a unique stage of evolution where the pulsar is just starting to get recycled. For more information, check out the paper below!CitationIvan Yu. Zolotukhin et al 2017 ApJ 839 125. doi:10.3847/1538-4357/aa689d

Controlled calculation of the thermal conductivity for a spinon Fermi surface coupled to a U(1) gauge field

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

Freire, Hermann, E-mail: hfreire@mit.edu

2014-10-15

Motivated by recent transport measurements on the candidate spin-liquid phase of the organic triangular lattice insulator EtMe{sub 3}Sb[Pd(dmit){sub 2}]{sub 2}, we perform a controlled calculation of the thermal conductivity at intermediate temperatures in a spin liquid system where a spinon Fermi surface is coupled to a U(1) gauge field. The present computation builds upon the double expansion approach developed by Mross et al. (2010) for small ϵ=z{sub b}−2 (where z{sub b} is the dynamical critical exponent of the gauge field) and large number of fermionic species N. Using the so-called memory matrix formalism that most crucially does not assume the existencemore » of well-defined quasiparticles at low energies in the system, we calculate the temperature dependence of the thermal conductivity κ of this model due to non-critical Umklapp scattering of the spinons for a finite N and small ϵ. Then we discuss the physical implications of such theoretical result in connection with the experimental data available in the literature.« less

Hidden symmetries of the extended Kitaev-Heisenberg model: Implications for the honeycomb-lattice iridates A2IrO3

NASA Astrophysics Data System (ADS)

Chaloupka, Jiří; Khaliullin, Giniyat

2015-07-01

We have explored the hidden symmetries of a generic four-parameter nearest-neighbor spin model, allowed in honeycomb-lattice compounds under trigonal compression. Our method utilizes a systematic algorithm to identify all dual transformations of the model that map the Hamiltonian on itself, changing the parameters and providing exact links between different points in its parameter space. We have found the complete set of points of hidden SU(2) symmetry at which a seemingly highly anisotropic model can be mapped back on the Heisenberg model and inherits therefore its properties such as the presence of gapless Goldstone modes. The procedure used to search for the hidden symmetries is quite general and may be extended to other bond-anisotropic spin models and other lattices, such as the triangular, kagome, hyperhoneycomb, or harmonic-honeycomb lattices. We apply our findings to the honeycomb-lattice iridates Na2IrO3 and Li2IrO3 , and illustrate how they help to identify plausible values of the model parameters that are compatible with the available experimental data.

Accidental degeneracy in photonic bands and topological phase transitions in two-dimensional core-shell dielectric photonic crystals.

PubMed

Xu, Lin; Wang, Hai-Xiao; Xu, Ya-Dong; Chen, Huan-Yang; Jiang, Jian-Hua

2016-08-08

A simple core-shell two-dimensional photonic crystal is studied where the triangular lattice symmetry and the C₆ point group symmetry give rich physics in accidental touching points of photonic bands. We systematically evaluate different types of accidental nodal points at the Brillouin zone center for transverse-magnetic harmonic modes when the geometry and permittivity of the core-shell material are continuously tuned. The accidental nodal points can have different dispersions and topological properties (i.e., Berry phases). These accidental nodal points can be the critical states lying between a topological phase and a normal phase of the photonic crystal. They are thus very important for the study of topological photonic states. We show that, without breaking time-reversal symmetry, by tuning the geometry of the core-shell material, a phase transition into the photonic quantum spin Hall insulator can be achieved. Here the "spin" is defined as the orbital angular momentum of a photon. We study the topological phase transition as well as the properties of the edge and bulk states and their application potentials in optics.

Ising lattices with +/-J second-nearest-neighbor interactions

NASA Astrophysics Data System (ADS)

Ramírez-Pastor, A. J.; Nieto, F.; Vogel, E. E.

1997-06-01

Second-nearest-neighbor interactions are added to the usual nearest-neighbor Ising Hamiltonian for square lattices in different ways. The starting point is a square lattice where half the nearest-neighbor interactions are ferromagnetic and the other half of the bonds are antiferromagnetic. Then, second-nearest-neighbor interactions can also be assigned randomly or in a variety of causal manners determined by the nearest-neighbor interactions. In the present paper we consider three causal and three random ways of assigning second-nearest-neighbor exchange interactions. Several ground-state properties are then calculated for each of these lattices:energy per bond ɛg, site correlation parameter pg, maximal magnetization μg, and fraction of unfrustrated bonds hg. A set of 500 samples is considered for each size N (number of spins) and array (way of distributing the N spins). The properties of the original lattices with only nearest-neighbor interactions are already known, which allows realizing the effect of the additional interactions. We also include cubic lattices to discuss the distinction between coordination number and dimensionality. Comparison with results for triangular and honeycomb lattices is done at specific points.

Studies of Atomic Free Radicals Stored in a Cryogenic Environment

NASA Technical Reports Server (NTRS)

Lee, David M.; Hubbard, Dorthy (Technical Monitor); Alexander, Glen (Technical Monitor)

2003-01-01

Impurity-Helium Solids are porous gel-like solids consisting of impurity atoms and molecules surrounded by thin layers of solid helium. They provide an ideal medium for matrix isolation of free radicals to prevent recombination and store chemical energy. In this work electron spin resonance, nuclear magnetic resonance, X-ray diffraction, and ultrasound techniques have all been employed to study the properties of these substances. Detailed studies via electron spin resonance of exchange tunneling chemical reactions involving hydrogen and deuterium molecular and atomic impurities in these solids have been performed and compared with theory. Concentrations of hydrogen approaching the quantum solid criterion have been produced. Structured studies involving X ray diffraction, ultrasound, and electron spin resonance have shown that the impurities in impurity helium solids are predominantly contained in impurity clusters, with each cluster being surrounded by thin layers of solid helium.

Equation-of-motion coupled cluster method for high spin double electron attachment calculations

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

Musiał, Monika, E-mail: musial@ich.us.edu.pl; Lupa, Łukasz; Kucharski, Stanisław A.

The new formulation of the equation-of-motion (EOM) coupled cluster (CC) approach applicable to the calculations of the double electron attachment (DEA) states for the high spin components is proposed. The new EOM equations are derived for the high spin triplet and quintet states. In both cases the new equations are easier to solve but the substantial simplification is observed in the case of quintets. Out of 21 diagrammatic terms contributing to the standard DEA-EOM-CCSDT equations for the R{sub 2} and R{sub 3} amplitudes only four terms survive contributing to the R{sub 3} part. The implemented method has been applied tomore » the calculations of the excited states (singlets, triplets, and quintets) energies of the carbon and silicon atoms and potential energy curves for selected states of the Na{sub 2} (triplets) and B{sub 2} (quintets) molecules.« less

Level crossings and zero-field splitting in the {Cr8}-cubane spin cluster studied using inelastic neutron scattering and magnetization

NASA Astrophysics Data System (ADS)

Vaknin, D.; Garlea, V. O.; Demmel, F.; Mamontov, E.; Nojiri, H.; Martin, C.; Chiorescu, I.; Qiu, Y.; Kögerler, P.; Fielden, J.; Engelhardt, L.; Rainey, C.; Luban, M.

2010-11-01

Inelastic neutron scattering (INS) in variable magnetic field and high-field magnetization measurements in the millikelvin temperature range were performed to gain insight into the low-energy magnetic excitation spectrum and the field-induced level crossings in the molecular spin cluster {Cr8}-cubane. These complementary techniques provide consistent estimates of the lowest level-crossing field. The overall features of the experimental data are explained using an isotropic Heisenberg model, based on three distinct exchange interactions linking the eight CrIII paramagnetic centers (spins s = 3/2), that is supplemented with a relatively large molecular magnetic anisotropy term for the lowest S = 1 multiplet. It is noted that the existence of the anisotropy is clearly evident from the magnetic field dependence of the excitations in the INS measurements, while the magnetization measurements are not sensitive to its effects.

Level crossings and zero-field splitting in the {Cr8}-cubane spin-cluster studied using inelastic neutron scattering and magnetization

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

Vaknin, D.; Garlea, Vasile O; Demmel, F.

Inelastic neutron scattering (INS) in variable magnetic field and high-field magnetization measurements in the millikelvin temperature range were performed to gain insight into the low-energy magnetic excitation spectrum and the field-induced level crossings in the molecular spin cluster {Cr8}-cubane. These complementary techniques provide consistent estimates of the lowest level-crossing field. The overall features of the experimental data are explained using an isotropic Heisenberg model, based on three distinct exchange interactions linking the eight CrIII paramagnetic centers (spins s = 3/2), that is supplemented with a relatively large molecular magnetic anisotropy term for the lowest S = 1 multiplet. It ismore » noted that the existence of the anisotropy is clearly evident from the magnetic field dependence of the excitations in the INS measurements, while the magnetization measurements are not sensitive to its effects.« less

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.

Non-orthogonal spin-adaptation of coupled cluster methods: A new implementation of methods including quadruple excitations

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

Matthews, Devin A., E-mail: dmatthews@utexas.edu; Stanton, John F.

2015-02-14

The theory of non-orthogonal spin-adaptation for closed-shell molecular systems is applied to coupled cluster methods with quadruple excitations (CCSDTQ). Calculations at this level of detail are of critical importance in describing the properties of molecular systems to an accuracy which can meet or exceed modern experimental techniques. Such calculations are of significant (and growing) importance in such fields as thermodynamics, kinetics, and atomic and molecular spectroscopies. With respect to the implementation of CCSDTQ and related methods, we show that there are significant advantages to non-orthogonal spin-adaption with respect to simplification and factorization of the working equations and to creating anmore » efficient implementation. The resulting algorithm is implemented in the CFOUR program suite for CCSDT, CCSDTQ, and various approximate methods (CCSD(T), CC3, CCSDT-n, and CCSDT(Q))« 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.

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.

Signatures of α clustering in ultrarelativistic collisions with light nuclei

NASA Astrophysics Data System (ADS)

Rybczyński, Maciej; Piotrowska, Milena; Broniowski, Wojciech

2018-03-01

We explore possible observable signatures of α clustering of light nuclei in ultrarelativistic nuclear collisions involving Be,97, 12C, and 16O. The clustering leads to specific spatial correlations of the nucleon distributions in the ground state, which are manifest in the earliest stage of the ultrahigh energy reaction. The formed initial state of the fireball is sensitive to these correlations, and the effect influences, after the collective evolution of the system, the hadron production in the final stage. Specifically, we study effects on the harmonic flow in collisions of light clustered nuclei with a heavy target (208Pb), showing that measures of the elliptic flow are sensitive to clusterization in Be,97, whereas triangular flow is sensitive to clusterization in 12C and 16O. Specific predictions are made for model collisions at energies available at the CERN Super Proton Synchrotron. In another exploratory development we also examine proton-beryllium collisions, where the 3 /2- ground state of Be,97 nuclei is polarized by an external magnetic field. Clusterization leads to multiplicity distributions of participant nucleons which depend on the orientation of the polarization with respect to the collision axis, as well as on the magnetic number of the state. The obtained effects on multiplicities reach a factor of a few for collisions with a large number of participant nucleons.

Magic Clusters of MoS2 by Edge S2 Interdimer Spacing Modulation.

PubMed

Ryou, Junga; Kim, Yong-Sung

2018-05-17

Edge atomic and electronic structures of S-saturated Mo-edge triangular MoS 2 nanoclusters are investigated using density functional theory calculations. The edge electrons described by the S 2 -p x p x π* (S 2 -Π x ) and Mo-d xy orbitals are found to interplay to pin the S 2 -Π x Fermi wavenumber at k F = 2/5 as the nanocluster size increases, and correspondingly, the ×5 Peierls edge S 2 interdimer spacing modulation is induced. For the particular sizes of N = 5 n - 2 and 5 n, where N is the number of Mo atoms at one edge representing the nanocluster size and n is a positive integer, the effective ×5 interdimer spacing modulation stabilizes the nanoclusters, which are identified here to be the magic S-saturated Mo-edge triangular MoS 2 nanoclusters. With the S 2 -Π x Peierls gap, the MoS 2 nanoclusters become far-edge S 2 -Π x semiconducting and subedge Mo-d xy metallic as N → ∞.

Dynamical structure factor of the J1-J2 Heisenberg model in one dimension: The variational Monte Carlo approach

NASA Astrophysics Data System (ADS)

Ferrari, Francesco; Parola, Alberto; Sorella, Sandro; Becca, Federico

2018-06-01

The dynamical spin structure factor is computed within a variational framework to study the one-dimensional J1-J2 Heisenberg model. Starting from Gutzwiller-projected fermionic wave functions, the low-energy spectrum is constructed from two-spinon excitations. The direct comparison with Lanczos calculations on small clusters demonstrates the excellent description of both gapless and gapped (dimerized) phases, including incommensurate structures for J2/J1>0.5 . Calculations on large clusters show how the intensity evolves when increasing the frustrating ratio and give an unprecedented accurate characterization of the dynamical properties of (nonintegrable) frustrated spin models.

Large longitudinal spin alignment generated in inelastic nuclear reactions

NASA Astrophysics Data System (ADS)

Hoff, D. E. M.; Potel, G.; Brown, K. W.; Charity, R. J.; Pruitt, C. D.; Sobotka, L. G.; Webb, T. B.; Roeder, B.; Saastamoinen, A.

2018-05-01

Large longitudinal spin alignment of E /A =24 MeV 7Li projectiles inelastically excited by Be, C, and Al targets was observed when the latter remain in their ground state. This alignment is a consequence of an angular-momentum-excitation-energy mismatch, which is well described by a DWBA cluster-model (α +t ). The longitudinal alignment of several other systems is also well described by DWBA calculations, including one where a cluster model is inappropriate, demonstrating that the alignment mechanism is a more general phenomenon. Predictions are made for inelastic excitation of 12C for beam energies above and below the mismatch threshold.

Cluster: A fleet of four spacecraft to study plasma structures in three dimensions

NASA Technical Reports Server (NTRS)

Schmidt, R.; Goldstein, M. L.

1988-01-01

The four Cluster spacecraft are spin stabilized spacecraft which are designed and built under stringent requirements as far as electromagnetic cleanliness is concerned. Conductive surfaces and low electromagnetic background noise are mandatory for accurate electric field and cold plasma measurements. The mission is implemented in collaboration between ESA and NASA. A Russian mission will be closely coordinated with Cluster.

Noninvasive detection of nanoparticle clustering by water proton NMR

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

Taraban, Marc B.; Truong, Huy C.; Ilavsky, Jan

It is shown that water proton NMR can detect uncontrolled clustering of inert nanoparticles (NPs) formulated as aqueous suspensions. The clustering of NPs causes the compartmentalization of water molecules, leading to accelerated proton spin de-coherence, and hence, much faster water transverse relaxation rates. The results suggest that water proton NMR can be used to noninvasively inspect NP products by commercial end users and researchers.

Unifying principles in homodimeric type I photosynthetic reaction centers: properties of PscB and the FA, FB and FX iron-sulfur clusters in green sulfur bacteria.

PubMed

Jagannathan, Bharat; Golbeck, John H

2008-12-01

The photosynthetic reaction center from the green sulfur bacterium Chlorobium tepidum (CbRC) was solubilized from membranes using Triton X-100 and isolated by sucrose density ultra-centrifugation. The CbRC complexes were subsequently treated with 0.5 M NaCl and ultrafiltered over a 100 kDa cutoff membrane. The resulting CbRC cores did not exhibit the low-temperature EPR resonances from FA- and FB- and were unable to reduce NADP+. SDS-PAGE and mass spectrometric analysis showed that the PscB subunit, which harbors the FA and FB clusters, had become dissociated, and was now present in the filtrate. Attempts to rebind PscB onto CbRC cores were unsuccessful. Mössbauer spectroscopy showed that recombinant PscB contains a heterogeneous mixture of [4Fe-4S]2+,1+ and other types of Fe/S clusters tentatively identified as [2Fe-2S]2+,1+ clusters and rubredoxin-like Fe3+,2+ centers, and that the [4Fe-4S]2+,1+ clusters which were present were degraded at high ionic strength. Quantitative analysis confirmed that the amount of iron and sulfide in the recombinant protein was sub-stoichiometric. A heme-staining assay indicated that cytochrome c551 remained firmly attached to the CbRC cores. Low-temperature EPR spectroscopy of photoaccumulated CbRC complexes and CbRC cores showed resonances between g=5.4 and 4.4 assigned to a S=3/2 ground spin state [4Fe-4S]1+ cluster and at g=1.77 assigned to a S=1/2 ground spin state [4Fe-4S]1+ cluster, both from FX-. These results unify the properties of the acceptor side of the Type I homodimeric reaction centers found in green sulfur bacteria and heliobacteria: in both, the FA and FB iron-sulfur clusters are present on a salt-dissociable subunit, and FX is present as an interpolypeptide [4Fe-4S]2+,1+ cluster with a significant population in a S=3/2 ground spin state.

A first principles study of the oxidation energetics and kinetics of realgar

NASA Astrophysics Data System (ADS)

Renock, Devon; Becker, Udo

2010-08-01

Quantum-mechanical calculations allow resolving and quantifying in detail important aspects of reaction mechanisms such as spin transitions and oxygen dissociation that can be the major rate-limiting steps in redox processes on sulfide and oxide surfaces. In addition, this knowledge can help experimentalists in setting up the framework of rate equations that can be used to describe the kinetics of, e.g., oxidation processes. The unique molecular crystal structure of realgar, As 4S 4 clusters held together by van der Waals bonds, allows for a convenient quantum-mechanical (q.m.) cluster approach to investigate the thermodynamics and kinetic pathways of oxidation. The interaction of As 4S 4 clusters with oxygen and co-adsorbed ions provides a model system for understanding the molecular-scale processes that underpin empirically-derived rate expressions, and provides clues to the oxidation mechanisms of other sulfides and oxides. Two activated processes are shown to dominate the kinetics of oxidation by molecular oxygen: (i) a paramagnetic 3O to diamagnetic 1O spin transition and (ii) oxygen dissociation on the surface, in that order. The activation energies for the spin transition and O 2 dissociation step were determined to be 1.1 eV (106 kJ/mol) and 0.9 eV (87 kJ/mol), respectively, if molecular oxygen is the only reactant on the surface. In the case of As 4S 4, q.m. calculations reveal that 3O transfers its spin to the cluster and forms a low-spin, peroxo intermediate on the surface before dissociating. The adsorption of a hydroxide ion on the surface proximate to the 3O adsorption site changes the adsorption mechanism by lowering the activation energy barriers for both the spin transition (0.30 eV/29 kJ/mol) and the O 2 dissociation step (0.72 eV/69 kJ/mol). Thus, while spin transition is rate limiting for oxidation with O 2 alone, dissociation becomes the rate-limiting step for oxidation with co-adsorption of OH -. First-principles, periodic calculations of the realgar (1¯20) surface show that the energetics and structural changes that accompany oxidation of As 4S 4 clusters on the surface are similar to those involving individual As 4S 4 clusters. Thus, assuming that an As 4S 4 cluster with an adsorbed hydroxyl group is a reasonable approximation of the surface of As 4S 4 at high pH, the theoretically calculated oxidation rate (˜1 × 10 -10 mol m -2 s -1) is of the same order as empirically-derived rates from experiments at T = 298 K, pH = 8, and similar dissolved oxygen concentrations. In addition, the co-adsorption of other anions found in alkaline waters (i.e. carbonate, bicarbonate, sulfate, and sulfite) were shown to energetically promote the oxidation of As 4S 4 (on the order of 5-40 kJ/mol depending on the co-adsorbed anion, OH -, CO32-, HCO3-, SO42-, or SO32-, and accounting for changes in the hydration of products and reactants). The effect of the co-adsorbate on the kinetics and thermodynamics of oxidation is due to each adsorbate modifying the electronic and structural environment of the other adsorption site. Activation-energy barriers due to spin transitions are rarely discussed in the literature as key factors for controlling oxidation rates of mineral surfaces, even though the magnitude of these barriers is enough to alter the kinetics significantly. The attenuation of the activation energy by co-adsorbed anions suggests the possibility of pH- or p(co-adsorbate)-dependent activation energies that can be used to refine oxidation rate laws for sulfide minerals and other, especially semiconducting minerals, such as oxides.

Resonantly enhanced spin-lattice relaxation of Mn2 + ions in diluted magnetic (Zn,Mn)Se/(Zn,Be)Se quantum wells

NASA Astrophysics Data System (ADS)

Debus, J.; Ivanov, V. Yu.; Ryabchenko, S. M.; Yakovlev, D. R.; Maksimov, A. A.; Semenov, Yu. G.; Braukmann, D.; Rautert, J.; Löw, U.; Godlewski, M.; Waag, A.; Bayer, M.

2016-05-01

The dynamics of spin-lattice relaxation in the magnetic Mn2 + ion system of (Zn,Mn)Se/(Zn,Be)Se quantum-well structures are studied using optical methods. Pronounced cusps are found in the giant Zeeman shift of the quantum-well exciton photoluminescence at specific magnetic fields below 10 T, when the Mn spin system is heated by photogenerated carriers. The spin-lattice relaxation time of the Mn ions is resonantly accelerated at the cusp magnetic fields. Our theoretical analysis demonstrates that a cusp occurs at a spin-level mixing of single Mn2 + ions and a quick-relaxing cluster of nearest-neighbor Mn ions, which can be described as intrinsic cross-relaxation resonance within the Mn spin system.

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

Asoudeh, M.; Karimipour, V.

We determine thermal entanglement in mean-field clusters of N spin one-half particles interacting via the anisotropic Heisenberg interaction, with and without external magnetic field. For the xxx cluster in the absence of magnetic field we prove that only the N=2 ferromagnetic cluster shows entanglement. An external magnetic field B can only entangle xxx antiferromagnetic clusters in certain regions of the B-T plane. On the other hand, the xxz clusters of size N>2 are entangled only when the interaction is ferromagnetic. Detailed dependence of the entanglement on various parameters is investigated in each case.

Multipartite quantum correlations in the extended J1-J2 Heisenberg model

NASA Astrophysics Data System (ADS)

Batle, J.; Tarawneh, O.; Nagata, Koji; Nakamura, Tadao; Abdalla, S.; Farouk, Ahmed

2017-11-01

Multipartite entanglement and the maximum violation of Bell inequalities are studied in finite clusters of spins in an extended J1-J2 Heisenberg model at zero temperature. The ensuing highly frustrated states will unveil a rich structure for different values of the corresponding spin-spin interaction strengths. The interplay between nearest-neighbors, next-nearest neighbors and further couplings will be explored using multipartite correlations. The model is relevant to certain quantum annealing computation architectures where an all-to-all connectivity is considered.

Spin-glass behaviors in carrier polarity controlled Fe{sub 3−x}Ti{sub x}O{sub 4} semiconductor thin films

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

Yamahara, H., E-mail: yamahara@bioxide.t.u-tokyo.ac.jp; Seki, M.; Adachi, M.

2015-08-14

Carrier-type control of spin-glass (cluster spin-glass) is studied in order to engineer basic magnetic semiconductor elements using the memory functions of spin-glass. A key of carrier-polarity control in magnetite is the valence engineering between Fe(II) and Fe(III) that is achieved by Ti(IV) substitution. Single phases of (001)-oriented Fe{sub 3−x}Ti{sub x}O{sub 4} thin films have been obtained on spinel MgAl{sub 2}O{sub 4} substrates by pulsed laser deposition. Thermoelectric power measurements reveal that Ti-rich films (x = 0.8) show p-type conduction, while Ti-poor films (x = 0.6–0.75) show n-type conduction. The systematic Fe(III) reduction to Fe(II) followed by Ti(IV) substitution in the octahedral sublattice is confirmedmore » by the X-ray absorption spectra. All of the Fe{sub 3−x}Ti{sub x}O{sub 4} films (x = 0.6–0.8) exhibit ferrimagnetism above room temperature. Next, the spin-glass behaviors of Ti-rich Fe{sub 2.2}Ti{sub 0.8}O{sub 4} film are studied, since this magnetically diluted system is expected to exhibit the spin-glass behaviors. The DC magnetization and AC susceptibility measurements for the Ti-rich Fe{sub 2.2}Ti{sub 0.8}O{sub 4} film reveal the presence of the spin glass phase. Thermal- and magnetic-field-history memory effects are observed and are attributed to the long time-decay nature of remanent magnetization. The detailed analysis of the time-dependent thermoremanent magnetization reveals the presence of the cluster spin glass state.« less

MkMRCC, APUCC and APUBD approaches to 1,n-didehydropolyene diradicals: the nature of through-bond exchange interactions

NASA Astrophysics Data System (ADS)

Nishihara, Satomichi; Saito, Toru; Yamanaka, Shusuke; Kitagawa, Yasutaka; Kawakami, Takashi; Okumura, Mitsutaka; Yamaguchi, Kizashi

2010-10-01

Mukherjee-type (Mk) state specific (SS) multi-reference (MR) coupled-cluster (CC) calculations of 1,n-didehydropolyene diradicals were carried out to elucidate singlet-triplet energy gaps via through-bond coupling between terminal radicals. Spin-unrestricted Hartree-Fock (UHF) based coupled-cluster (CC) computations of these diradicals were also performed. Comparison between symmetry-adapted MkMRCC and broken-symmetry (BS) UHF-CC computational results indicated that spin-contamination error of UHF-CC solutions was left at the SD level, although it had been thought that this error was negligible for the CC scheme in general. In order to eliminate the spin contamination error, approximate spin-projection (AP) scheme was applied for UCC, and the AP procedure indeed eliminated the error to yield good agreement with MRCC in energy. The CCD with spin-unrestricted Brueckner's orbital (UB) was also employed for these polyene diradicals, showing that large spin-contamination errors at UHF solutions are dramatically improved, and therefore AP scheme for UBD removed easily the rest of spin-contaminations. Pure- and hybrid-density functional theory (DFT) calculations of the species were also performed. Three different computational schemes for total spin angular momentums were examined for the AP correction of the hybrid DFT. The AP DFT calculations yielded the singlet-triplet energy gaps that were in good agreement with those of MRCC, AP UHF-CC and AP UB-CC. Chemical indices such as the diradical character were calculated with all these methods. Implications of the present computational results are discussed in relation to previous RMRCC calculations of diradical species and BS calculations of large exchange coupled systems.

Tuning anisotropy barriers in a family of tetrairon(III) single-molecule magnets with an S = 5 ground state.

PubMed

Accorsi, Stefania; Barra, Anne-Laure; Caneschi, Andrea; Chastanet, Guillaume; Cornia, Andrea; Fabretti, Antonio C; Gatteschi, Dante; Mortalo, Cecilia; Olivieri, Emiliano; Parenti, Francesca; Rosa, Patrick; Sessoli, Roberta; Sorace, Lorenzo; Wernsdorfer, Wolfgang; Zobbi, Laura

2006-04-12

Tetrairon(III) Single-Molecule Magnets (SMMs) with a propeller-like structure exhibit tuneable magnetic anisotropy barriers in both height and shape. The clusters [Fe4(L1)2(dpm)6] (1), [Fe4(L2)2(dpm)6] (2), [Fe4(L3)2(dpm)6].Et2O (3.Et2O), and [Fe4(OEt)3(L4)(dpm)6] (4) have been prepared by reaction of [Fe4(OMe)6(dpm)6] (5) with tripodal ligands R-C(CH2OH)3 (H3L1, R = Me; H3L2, R = CH2Br; H3L3, R = Ph; H3L4, R = tBu; Hdpm = dipivaloylmethane). The iron(III) ions exhibit a centered-triangular topology and are linked by six alkoxo bridges, which propagate antiferromagnetic interactions resulting in an S = 5 ground spin state. Single crystals of 4 reproducibly contain at least two geometric isomers. From high-frequency EPR studies, the axial zero-field splitting parameter (D) is invariably negative, as found in 5 (D = -0.21 cm(-1)) and amounts to -0.445 cm(-1) in 1, -0.432 cm(-1) in 2, -0.42 cm(-1) in 3.Et2O, and -0.27 cm(-1) in 4 (dominant isomer). The anisotropy barrier Ueff determined by AC magnetic susceptibility measurements is Ueff/kB = 17.0 K in 1, 16.6 K in 2, 15.6 K in 3.Et2O, 5.95 K in 4, and 3.5 K in 5. Both |D| and U(eff) are found to increase with increasing helical pitch of the Fe(O2Fe)3 core. The fourth-order longitudinal anisotropy parameter B4(0), which affects the shape of the anisotropy barrier, concomitantly changes from positive in 1 ("compressed parabola") to negative in 5 ("stretched parabola"). With the aid of spin Hamiltonian calculations the observed trends have been attributed to fine modulation of single-ion anisotropies induced by a change of helical pitch.

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.

The nature of the ionised nebula surrounding the red supergiant W26

NASA Astrophysics Data System (ADS)

Wesson, Roger

2015-08-01

The red supergiant W26 in the massive star cluster Westerlund 1 is surrounded by a compact ionised nebula. This is unique among RSGs, and the excitation mechanism of the nebula is not yet known - it may be ionised by an unseen compact companion, or by a nearby blue supergiant. We present new observations of the nebula: high resolution spatially resolved spectra taken with FLAMES at the VLT show that the nebula is a ring, with velocities consistent with that expected for red supergiant ejecta, and ruling out the possibility of a Luminous Blue Variable-type eruption preceding the RSG phase as the origin of the nebula. A triangular patch of nebulosity outside the ring appears to be associated with W26, and may be material stripped from the expanding ring by the cumulative cluster wind and radiation field.

Giant Spontaneous Hall Effect and Magnetoresistance in La (sub 1-x) Ca(sub x)Co(sub 3) (0.1

NASA Technical Reports Server (NTRS)

Vasquez, R. P.; Yueh, N. C.; Samoilov, A. V.; Fu, C. C.; Beach, G.

1997-01-01

In this work, we report the observations of a giant ferromagnetic Hall effect and magnetoresistance in LCCO. The possible physical origin of these phenomena is discussed in the conteext of magnetic clusters and spin transitions due to the multiple spin configurations of the cobaltites.

New similarity of triangular fuzzy number and its application.

PubMed

Zhang, Xixiang; Ma, Weimin; Chen, Liping

2014-01-01

The similarity of triangular fuzzy numbers is an important metric for application of it. There exist several approaches to measure similarity of triangular fuzzy numbers. However, some of them are opt to be large. To make the similarity well distributed, a new method SIAM (Shape's Indifferent Area and Midpoint) to measure triangular fuzzy number is put forward, which takes the shape's indifferent area and midpoint of two triangular fuzzy numbers into consideration. Comparison with other similarity measurements shows the effectiveness of the proposed method. Then, it is applied to collaborative filtering recommendation to measure users' similarity. A collaborative filtering case is used to illustrate users' similarity based on cloud model and triangular fuzzy number; the result indicates that users' similarity based on triangular fuzzy number can obtain better discrimination. Finally, a simulated collaborative filtering recommendation system is developed which uses cloud model and triangular fuzzy number to express users' comprehensive evaluation on items, and result shows that the accuracy of collaborative filtering recommendation based on triangular fuzzy number is higher.

Recent Topics of Organic Superconductors

NASA Astrophysics Data System (ADS)

Ardavan, Arzhang; Brown, Stuart; Kagoshima, Seiichi; Kanoda, Kazushi; Kuroki, Kazuhiko; Mori, Hatsumi; Ogata, Masao; Uji, Shinya; Wosnitza, Jochen

2012-01-01

Recent developments in research into superconductivity in organic materials are reviewed. In the epoch-defining quasi-one-dimensional TMTSF superconductors with Tc ˜ 1 K, Tc decreases monotonically with increasing pressure, as do signatures of spin fluctuations in the normal state, providing good evidence for magnetically-mediated pairing. Upper critical fields exceed the Zeeman-limiting field by several times, suggesting triplet pairing or a transition to an inhomogeneous superconducting state at high magnetic fields, while triplet pairing is ruled out at low fields by NMR Knight-shift measurements. Evidence for a spatially inhomogeneous superconducting state, Fulde--Ferrel--Larkin--Ovchinnikov state, which has long been sought in various superconducting systems, is now captured by thermodynamic and transport measurements for clean and highly two-dimensional BEDT-TTF and BETS superconductors. Some of the layered superconductors also serve as model systems for Mott physics on anisotropic triangular lattice. For example, the Nernst effect and the pseudo-gap behavior in NMR relaxation are enhanced near to the Mott transition. In the case of increasing spin frustration, the superconducting transition temperature is depressed, and antiferromagnetic ordering is eliminated altogether in the adjacent Mott insulating phase. There is an increasing number of materials exhibiting superconductivity in competition or cooperation with charge order. Theoretical studies shed light on the role of spin and/or charge fluctuations for superconductivity appearing under conditions close to those of correlation-induced insulating phases in the diversity of organic materials.

Stabilizers as a design tool for new forms of the Lechner-Hauke-Zoller annealer

PubMed Central

Rocchetto, Andrea; Benjamin, Simon C.; Li, Ying

2016-01-01

In a recent paper, Lechner, Hauke, and Zoller (LHZ) described a means to translate a Hamiltonian of N spin-1/2 particles with “all-to-all” interactions into a larger physical lattice with only on-site energies and local parity constraints. LHZ used this mapping to propose a novel form of quantum annealing. We provide a stabilizer-based formulation within which we can describe both this prior approach and a wide variety of variants. Examples include a triangular array supporting all-to-all connectivity as well as arrangements requiring only 2N or N log N spins but providing interesting bespoke connectivities. Further examples show that arbitrarily high-order logical terms can be efficiently realized, even in a strictly two-dimensional layout. Our stabilizers can correspond to either even-parity constraints, as in the LHZ proposal, or odd-parity constraints. Considering the latter option applied to the original LHZ layout, we note that it may simplify the physical realization because the required ancillas are only spin-1/2 systems (that is, qubits rather than qutrits); moreover, the interactions are very simple. We make a preliminary assessment of the impact of these design choices by simulating small (few-qubit) systems; we find some indications that the new variant may maintain a larger minimum energy gap during the annealing process. PMID:27819050

Exact Mapping from Many-Spin Hamiltonians to Giant-Spin Hamiltonians.

PubMed

Ghassemi Tabrizi, Shadan; Arbuznikov, Alexei V; Kaupp, Martin

2018-03-26

Thermodynamic and spectroscopic data of exchange-coupled molecular spin clusters (e.g. single-molecule magnets) are routinely interpreted in terms of two different models: the many-spin Hamiltonian (MSH) explicitly considers couplings between individual spin centers, while the giant-spin Hamiltonian (GSH) treats the system as a single collective spin. When isotropic exchange coupling is weak, the physical compatibility between both spin Hamiltonian models becomes a serious concern, due to mixing of spin multiplets by local zero-field splitting (ZFS) interactions ('S-mixing'). Until now, this effect, which makes the mapping MSH→GSH ('spin projection') non-trivial, had only been treated perturbationally (up to third order), with obvious limitations. Here, based on exact diagonalization of the MSH, canonical effective Hamiltonian theory is applied to construct a GSH that exactly matches the energies of the relevant (2S+1) states comprising an effective spin multiplet. For comparison, a recently developed strategy for the unique derivation of effective ('pseudospin') Hamiltonians, now routinely employed in ab initio calculations of mononuclear systems, is adapted to the problem of spin projection. Expansion of the zero-field Hamiltonian and the magnetic moment in terms of irreducible tensor operators (or Stevens operators) yields terms of all ranks k (up to k=2S) in the effective spin. Calculations employing published MSH parameters illustrate exact spin projection for the well-investigated [Ni(hmp)(dmb)Cl] 4 ('Ni 4 ') single-molecule magnet, which displays weak isotropic exchange (dmb=3,3-dimethyl-1-butanol, hmp - is the anion of 2-hydroxymethylpyridine). The performance of the resulting GSH in finite field is assessed in terms of EPR resonances and diabolical points. The large tunnel splitting in the M=± 4 ground doublet of the S=4 multiplet, responsible for fast tunneling in Ni 4 , is attributed to a Stevens operator with eightfold rotational symmetry, marking the first quantification of a k=8 term in a spin cluster. The unique and exact mapping MSH→GSH should be of general importance for weakly-coupled systems; it represents a mandatory ultimate step for comparing theoretical predictions (e.g. from quantum-chemical calculations) to ZFS, hyperfine or g-tensors from spectral fittings. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

A separation of antiferromagnetic spin motion modes in the training effect of exchange biased Co/CoO film with in-plane anisotropy

NASA Astrophysics Data System (ADS)

Wu, R.; Yun, C.; Ding, S. L.; Wen, X.; Liu, S. Q.; Wang, C. S.; Han, J. Z.; Du, H. L.; Yang, J. B.

2016-08-01

The motion of antiferromagnetic interfacial spins is investigated through the temperature evolution of training effect in a Co/CoO film with in-plane biaxial anisotropy. Significant differences in the training effect and its temperature dependence are observed in the magnetic easy axis and hard axis (HA) and ascribed to the different motion modes of antiferromagnetic interfacial spins, the collective spin cluster rotation (CSR) and the single spin reversal (SSR), caused by different magnetization reversal modes of ferromagnetic layer. These motion modes of antiferromagnetic spins are successfully separated using a combination of an exponential function and a classic n-1/2 function. A larger CSR to SSR ratio and a shorter lifetime of CSR found in the HA indicates that the domain rotation in the ferromagnetic layer tends to activate and accelerate a CSR mode in the antiferromagnetic spins.

Spin interactions in Graphene-Single Molecule Magnets Hybrids

NASA Astrophysics Data System (ADS)

Cervetti, Christian; Rettori, Angelo; Pini, Maria Gloria; Cornia, Andrea; Repollés, Aña; Luis, Fernando; Rauschenbach, Stephan; Dressel, Martin; Kern, Klaus; Burghard, Marko; Bogani, Lapo

2014-03-01

Graphene is a potential component of novel spintronics devices owing to its long spin diffusion length. Besides its use as spin-transport channel, graphene can be employed for the detection and manipulation of molecular spins. This requires an appropriate coupling between the sheets and the single molecular magnets (SMM). Here, we present a comprehensive characterization of graphene-Fe4 SMM hybrids. The Fe4 clusters are anchored non-covalently to the graphene following a diffusion-limited assembly and can reorganize into random networks when subjected to slightly elevated temperature. Molecules anchored on graphene sheets show unaltered static magnetic properties, whilst the quantum dynamics is profoundly modulated. Interaction with Dirac fermions becomes the dominant spin-relaxation channel, with observable effects produced by graphene phonons and reduced dipolar interactions. Coupling to graphene drives the spins over Villain's threshold, allowing the first observation of strongly-perturbative tunneling processes. Preliminary spin-transport experiments at low-temperature are further presented.

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

Singleton, John; Kim, Jae Wook; Topping, Craig V.

Here, we report extraordinarily large magnetic hysteresis loops in the iridates Sr 3NiIrO 5 and Sr 3CoIrO 6. We find coercive magnetic fields of up to 55 T with switched magnetic moments ≈1μ B per formula unit in Sr 3NiIrO 6 and coercive fields of up to 52 T with switched moments ≈3μ B per formula unit in Sr 3CoIrO 6. We propose that the magnetic hysteresis involves the field-induced evolution of quasi-one-dimensional chains in a frustrated triangular configuration. In conclusion, the striking magnetic behavior is likely to be linked to the unusual spin-orbit-entangled local state of the Ir 4+more » ion and its potential for anisotropic exchange interactions.« less

An algorithm for propagating the square-root covariance matrix in triangular form

NASA Technical Reports Server (NTRS)

Tapley, B. D.; Choe, C. Y.

1976-01-01

A method for propagating the square root of the state error covariance matrix in lower triangular form is described. The algorithm can be combined with any triangular square-root measurement update algorithm to obtain a triangular square-root sequential estimation algorithm. The triangular square-root algorithm compares favorably with the conventional sequential estimation algorithm with regard to computation time.

Duality-mediated critical amplitude ratios for the (2 + 1)-dimensional S = 1XY model

NASA Astrophysics Data System (ADS)

Nishiyama, Yoshihiro

2017-09-01

The phase transition for the (2 + 1)-dimensional spin-S = 1XY model was investigated numerically. Because of the boson-vortex duality, the spin stiffness ρs in the ordered phase and the vortex-condensate stiffness ρv in the disordered phase should have a close relationship. We employed the exact diagonalization method, which yields the excitation gap directly. As a result, we estimate the amplitude ratios ρs,v/Δ (Δ: Mott insulator gap) by means of the scaling analyses for the finite-size cluster with N ≤ 22 spins. The ratio ρs/ρv admits a quantitative measure of deviation from selfduality.

Highly efficient spin polarizer based on individual heterometallic cubane single-molecule magnets

NASA Astrophysics Data System (ADS)

Dong, Damin

2015-09-01

The spin-polarized transport across a single-molecule magnet [Mn3Zn(hmp)3O(N3)3(C3H5O2)3].2CHCl3 has been investigated using a density functional theory combined with Keldysh non-equilibrium Green's function formalism. It is shown that this single-molecule magnet has perfect spin filter behaviour. By adsorbing Ni3 cluster onto non-magnetic Au electrode, a large magnetoresistance exceeding 172% is found displaying molecular spin valve feature. Due to the tunneling via discrete quantum-mechanical states, the I-V curve has a stepwise character and negative differential resistance behaviour.

Incompatibility and preferred morphology in the self-accommodation microstructure of β-titanium shape memory alloy

NASA Astrophysics Data System (ADS)

Inamura, T.; Hosoda, H.; Miyazaki, S.

2013-02-01

The frequency distribution of habit plane variant (HPV) clusters and the deviation from twin orientation relationships (ORs) at the junction plane (JP) are investigated by transmission electron microscopy together with theoretical evaluation of the kinematic compatibility (KC) at the JP in a β-titanium shape memory alloy. Even though there are more than 10 types of possible HPV clusters, only three types are formed. V-shaped couplings of HPVs by {111} type I twins (VI: 49%) and by ⟨211⟩ type II twins (VII: 42%) are the predominant types. A triangular morphology due to coupling of {111} type I twins is observed with a frequency of only 9%. These preferred morphologies are well explained by the degree of incompatibility (the rotation necessary for compatible connection of HPVs). The exact twin OR and KC are maintained at the JP in a VI cluster instead of KC at the habit plane (HP), whereas the JP in a VII cluster is incompatible and the ⟨211⟩ type II twin OR shows slight deviation at the JP by about 0.4°. The competition between KC at the JP and KC at the HP (invariant plane) is responsible for the frequency distribution of HPV clusters and the character of the interfaces in the self-accommodation microstructure.

Computational Studies of Magnetically Doped Semiconductor Nanoclusters

NASA Astrophysics Data System (ADS)

Gutsev, Lavrenty Gennady

Spin-polarized unrestricted density functional theory is used to calculate the molecular properties of magnetic semiconductor quantum dots doped with 3d-metal atoms. We calculate total energies of the low spin antiferromagnetically coupled states using a spin-flipping algorithm leading to the broken-symmetry states. Given the novel nature of the materials studied, we simulate experimental observables such as hyperfine couplings, ionization/ energies, electron affinities, first and second order polarizabilities, band gaps and exchange coupling constants. Specifically, we begin our investigation with pure clusters of (CdSe )16 and demonstrate the dependence of molecular observables on geometrical structures. We also show that the many isomers of this cluster are energetically quite closely spaced, and thus it would be necessary to employ a battery of tests to experimentally distinguish them. Next, we discuss Mn-doping into the cage (CdSe)9 cluster as well as the zinc-blende stacking type cluster (CdSe)36. We show that the local exchange coupling mechanism is ligand-mediated superexchange and simulate the isotropic hyperfine constants. Finally, we discuss a novel study where (CdSe)9 is doped with Mn or Fe up to a full replacement of all the Cd's and discuss the transition points for the magnetic behavior and specifically the greatly differing band-gap shifts. We also outline an unexpected pattern in the polarizability of the material as metals are added and compare our results with the results from theoretical studies of the bulk material.

Triangular arbitrage in the foreign exchange market

NASA Astrophysics Data System (ADS)

Aiba, Yukihiro; Hatano, Naomichi

2004-12-01

We first review our previous work, showing what is the triangular arbitrage transaction and how to quantify the triangular arbitrage opportunity. Next we explain that the correlation of the foreign exchange rates can appear without actual triangular arbitrage transaction.

Emergent structures and dynamics in suspensions of self-phoretic colloids

NASA Astrophysics Data System (ADS)

Scagliarini, Andrea; Pagonabarraga, Ignacio

2013-11-01

Active fluids, such as suspensions of self-propelled particles , are a fascinating example of Soft Matter displaying complex collective behaviours which provide challenges in non-equilibrium Statistical Physics. The recent development of techniques to assemble miniaturized devices has led to a growing interest for micro and nanoscale engines that can perform autonomous motion (``microrobots''), as, for instance, self-phoretic colloids, for which the propulsion is induced by the generation of a chemical species in a reaction catalyzed at the particle surface. We perform a mesoscopic numerical study of suspensions of self-phoretic colloids. We show that, at changing the sign of the phoretic mobility (which accounts for the colloid-solute interactions), the system switches from a cluster phase to a state with slowed dynamics. We find that the cluster size distribution follows an exponential behaviour, with a characteristic size growing linearly with the colloid activity, while the density fluctuations grow as a power-law with an exponent depending on the cluster fractal dimension.We single out hydrodynamic interactions, showing that their effect is to work against cluster formation. For positive μ, we observe that colloids tend to reach an ordered state on a triangular lattice.

Tuning the properties of an MgO layer for spin-polarized electron transport

NASA Astrophysics Data System (ADS)

Zhao, Chong-Jun; Ding, Lei; Zhao, Zhi-Duo; Zhang, Peng; Cao, Xing-Zhong; Wang, Bao-Yi; Zhang, Jing-Yan; Yu, Guang-Hua

2014-08-01

The influence of substrate temperature and annealing on quality/microstructural evolution of MgO, as well as the resultant magnetoresistance (MR) ratio, has been investigated. It has been found that the crystallinity of MgO in the MgO/NiFe/MgO heterostructures gradually improves with increasing substrate temperature. This behavior facilitates the transport of spin-polarized electrons, resulting in a high MR value. After annealing, the formation of vacancy clusters in MgO layers observed through positron annihilation spectroscopy leads to an increase in MR at different levels because of the crystallinity improvement of MgO. However, these vacancy clusters as another important defect can limit further improvement in MR.

Computations of the chirality-sensitive effect induced by an antisymmetric indirect spin–spin coupling

NASA Astrophysics Data System (ADS)

Garbacz, Piotr

2018-05-01

Results of quantum mechanical computations of the antisymmetric part of the indirect spin-spin coupling tensor, ?, performed using the coupled-cluster method, the second-order polarisation propagator approximation, and the density functional theory for 25 molecules and nearly 100 spin-spin couplings are reported. These results are used for an estimation of the magnitude of the recently proposed liquid-state nuclear magnetic resonance chirality-sensitive effect, which allows to determine the molecular chirality directly, i.e. without the need for the application of any chiral agent. The following were found: (i) the antisymmetry J⋆ is usually larger for the coupling between spins separated by two chemical bonds in comparison with the coupling through one bond, (ii) promising samples are those which contain fluorine, and (iii) the antisymmetry of the spin-spin coupling tensor is of the order of a few hertz for commercially available chemical compounds. Therefore, the relevant property of the experiment, the pseudoscalar Jc, for them is of the order of 1 nHz m/V.

First principle calculations of effective exchange integrals: Comparison between SR (BS) and MR computational results

NASA Astrophysics Data System (ADS)

Yamaguchi, Kizashi; Nishihara, Satomichi; Saito, Toru; Yamanaka, Shusuke; Kitagawa, Yasutaka; Kawakami, Takashi; Yamada, Satoru; Isobe, Hiroshi; Okumura, Mitsutaka

2015-01-01

First principle calculations of effective exchange integrals (J) in the Heisenberg model for diradical species were performed by both symmetry-adapted (SA) multi-reference (MR) and broken-symmetry (BS) single reference (SR) methods. Mukherjee-type (Mk) state specific (SS) MR coupled-cluster (CC) calculations by the use of natural orbital (NO) references of ROHF, UHF, UDFT and CASSCF solutions were carried out to elucidate J values for di- and poly-radical species. Spin-unrestricted Hartree Fock (UHF) based coupled-cluster (CC) computations were also performed to these species. Comparison between UHF-NO(UNO)-MkMRCC and BS UHF-CC computational results indicated that spin-contamination of UHF-CC solutions still remains at the SD level. In order to eliminate the spin contamination, approximate spin-projection (AP) scheme was applied for UCC, and the AP procedure indeed corrected the error to yield good agreement with MkMRCC in energy. The CC double with spin-unrestricted Brueckner's orbital (UBD) was furthermore employed for these species, showing that spin-contamination involved in UHF solutions is largely suppressed, and therefore AP scheme for UBCCD removed easily the rest of spin-contamination. We also performed spin-unrestricted pure- and hybrid-density functional theory (UDFT) calculations of diradical and polyradical species. Three different computational schemes for total spin angular momentums were examined for the AP correction of the hybrid (H) UDFT. HUDFT calculations followed by AP, HUDFT(AP), yielded the S-T gaps that were qualitatively in good agreement with those of MkMRCCSD, UHF-CC(AP) and UB-CC(AP). Thus a systematic comparison among MkMRCCSD, UCC(AP) UBD(AP) and UDFT(AP) was performed concerning with the first principle calculations of J values in di- and poly-radical species. It was found that BS (AP) methods reproduce MkMRCCSD results, indicating their applicability to large exchange coupled systems.

Exact diagonalization library for quantum electron models

NASA Astrophysics Data System (ADS)

Iskakov, Sergei; Danilov, Michael

2018-04-01

We present an exact diagonalization C++ template library (EDLib) for solving quantum electron models, including the single-band finite Hubbard cluster and the multi-orbital impurity Anderson model. The observables that can be computed using EDLib are single particle Green's functions and spin-spin correlation functions. This code provides three different types of Hamiltonian matrix storage that can be chosen based on the model.

Crossover from Polaronic to Magnetically Phase-Separated Behavior in La1-xSrxCoO3

NASA Astrophysics Data System (ADS)

Phelan, D.; El Khatib, S.; Wang, S.; Barker, J.; Zhao, J.; Zheng, H.; Mitchell, J. F.; Leighton, C.

2013-03-01

Dilute hole-doping in La1-xSrxCoO3 leads to the formation of ``spin-state polarons'' where a non-zero spin-state is stabilized on the nearest Co3+ ions surrounding a hole. Here, we discuss the development of electronic/magnetic properties of this system from non-magnetic x=0, through the regime of spin-state polarons, and into the region where longer-range spin correlations and phase separation develop. We present magnetometry, transport, heat capacity, and small-angle neutron scattering (SANS) on single crystals. Magnetometry indicates a crossover with x from Langevin-like behavior (polaronic) to a state with a freezing temperature and finite coercivity. Fascinating correlations with this behavior are seen in transport measurements, the evolution from polaronic to clustered states being accompanied by a crossover from Mott variable range hopping to intercluster hopping. SANS data shows Lorentzian scattering from short-range ferromagnetic clusters first emerging around x = 0.03 with correlation lengths of order two unit cells. We argue that this system provides a unique opportunity to understand in detail the crossover from polaronic to truly phase-separated states.

On some labelings of triangular snake and central graph of triangular snake graph

NASA Astrophysics Data System (ADS)

Agasthi, P.; Parvathi, N.

2018-04-01

A Triangular snake Tn is obtained from a path u 1 u 2 … u n by joining ui and u i+1 to a new vertex wi for 1≤i≤n‑1. A Central graph of Triangular snake C(T n ) is obtained by subdividing each edge of Tn exactly once and joining all the non adjacent vertices of Tn . In this paper the ways to construct square sum, square difference, Root Mean square, strongly Multiplicative, Even Mean and Odd Mean labeling for Triangular Snake and Central graph of Triangular Snake graphs are reported.

Measurement-based quantum computation on two-body interacting qubits with adiabatic evolution.

PubMed

Kyaw, Thi Ha; Li, Ying; Kwek, Leong-Chuan

2014-10-31

A cluster state cannot be a unique ground state of a two-body interacting Hamiltonian. Here, we propose the creation of a cluster state of logical qubits encoded in spin-1/2 particles by adiabatically weakening two-body interactions. The proposal is valid for any spatial dimensional cluster states. Errors induced by thermal fluctuations and adiabatic evolution within finite time can be eliminated ensuring fault-tolerant quantum computing schemes.

Critical behavior of the quantum spin- {1}/{2} anisotropic Heisenberg model

NASA Astrophysics Data System (ADS)

Sousa, J. Ricardo de

A two-step renormalization group approach - a decimation followed by an effective field renormalization group (EFRG) - is proposed in this work to study the critical behavior of the quantum spin- {1}/{2} anisotropic Heisenberg model. The new method is illustrated by employing approximations in which clusters with one, two and three spins are used. The values of the critical parameter and critical exponent, in two- and three-dimensional lattices, for the Ising and isotropic Heisenberg limits are calculated and compared with other renormalization group approaches and exact (or series) results.

Extrinsic spin Hall effect in graphene

NASA Astrophysics Data System (ADS)

Rappoport, Tatiana

The intrinsic spin-orbit coupling in graphene is extremely weak, making it a promising spin conductor for spintronic devices. In addition, many applications also require the generation of spin currents in graphene. Theoretical predictions and recent experimental results suggest one can engineer the spin Hall effect in graphene by greatly enhancing the spin-orbit coupling in the vicinity of an impurity. The extrinsic spin Hall effect then results from the spin-dependent skew scattering of electrons by impurities in the presence of spin-orbit interaction. This effect can be used to efficiently convert charge currents into spin-polarized currents. I will discuss recent experimental results on spin Hall effect in graphene decorated with adatoms and metallic cluster and show that a large spin Hall effect can appear due to skew scattering. While this spin-orbit coupling is small if compared with what it is found in metals, the effect is strongly enhanced in the presence of resonant scattering, giving rise to robust spin Hall angles. I will present our single impurity scattering calculations done with exact partial-wave expansions and complement the analysis with numerical results from a novel real-space implementation of the Kubo formalism for tight-binding Hamiltonians. The author acknowledges the Brazilian agencies CNPq, CAPES, FAPERJ and INCT de Nanoestruturas de Carbono for financial support.

Two-component relativistic coupled-cluster methods using mean-field spin-orbit integrals

NASA Astrophysics Data System (ADS)

Liu, Junzi; Shen, Yue; Asthana, Ayush; Cheng, Lan

2018-01-01

A novel implementation of the two-component spin-orbit (SO) coupled-cluster singles and doubles (CCSD) method and the CCSD augmented with the perturbative inclusion of triple excitations [CCSD(T)] method using mean-field SO integrals is reported. The new formulation of SO-CCSD(T) features an atomic-orbital-based algorithm for the particle-particle ladder term in the CCSD equation, which not only removes the computational bottleneck associated with the large molecular-orbital integral file but also accelerates the evaluation of the particle-particle ladder term by around a factor of 4 by taking advantage of the spin-free nature of the instantaneous electron-electron Coulomb interaction. Benchmark calculations of the SO splittings for the thallium atom and a set of diatomic 2Π radicals as well as of the bond lengths and harmonic frequencies for a set of closed-shell diatomic molecules are presented. The basis-set and core-correlation effects in the calculations of these properties have been carefully analyzed.

Equation-of-motion coupled cluster method for the description of the high spin excited states

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

Musiał, Monika, E-mail: musial@ich.us.edu.pl; Lupa, Łukasz; Kucharski, Stanisław A.

2016-04-21

The equation-of-motion (EOM) coupled cluster (CC) approach in the version applicable for the excitation energy (EE) calculations has been formulated for high spin components. The EE-EOM-CC scheme based on the restricted Hartree-Fock reference and standard amplitude equations as used in the Davidson diagonalization procedure yields the singlet states. The triplet and higher spin components require separate amplitude equations. In the case of quintets, the relevant equations are much simpler and easier to solve. Out of 26 diagrammatic terms contributing to the R{sub 1} and R{sub 2} singlet equations in the case of quintets, only R{sub 2} operator survives with 5more » diagrammatic terms present. In addition all terms engaging three body elements of the similarity transformed Hamiltonian disappear. This indicates a substantial simplification of the theory. The implemented method has been applied to the pilot study of the excited states of the C{sub 2} molecule and quintet states of C and Si atoms.« less

Computer simulation of ledge formation and ledge interaction for the silicon (111) free surface

NASA Technical Reports Server (NTRS)

Balamane, H.; Halicioglu, T.; Tiller, W. A.

1987-01-01

Both strip and triangular clusters, composed of 2 -1 -1 line ledges, have been simulated on the Si (111) surface. The long-range ledge-ledge interaction and the surface stress tensor distribution have been evaluated for these two pill-box geometries using a semiempirical potential-energy function that incorporates both two-body and three-body contributions. The consequences of the ledge-ledge interaction on two-dimensional nucleation for Si (111) has been evaluated as a function of Si adatom supersaturation and shown to differ significantly from conventional theory, where such interaction is neglected.

Coevolution of Glauber-like Ising dynamics and topology

NASA Astrophysics Data System (ADS)

Mandrà, Salvatore; Fortunato, Santo; Castellano, Claudio

2009-11-01

We study the coevolution of a generalized Glauber dynamics for Ising spins with tunable threshold and of the graph topology where the dynamics takes place. This simple coevolution dynamics generates a rich phase diagram in the space of the two parameters of the model, the threshold and the rewiring probability. The diagram displays phase transitions of different types: spin ordering, percolation, and connectedness. At variance with traditional coevolution models, in which all spins of each connected component of the graph have equal value in the stationary state, we find that, for suitable choices of the parameters, the system may converge to a state in which spins of opposite sign coexist in the same component organized in compact clusters of like-signed spins. Mean field calculations enable one to estimate some features of the phase diagram.

Anomalous finite-size effect due to quasidegenerate phases in triangular antiferromagnets with long-range interactions and mapping to the generalized six-state clock model

NASA Astrophysics Data System (ADS)

Nishino, Masamichi; Miyashita, Seiji

2016-11-01

The effect of long-range (LR) interactions on frustrated-spin models is an interesting problem, which provides rich ordering processes. We study the effect of LR interactions on triangular Ising antiferromagnets with the next-nearest-neighbor ferromagnetic interaction (TIAFF). In the thermodynamic limit, the LRTIAFF model should reproduce the corresponding mean-field results, in which successive phase transitions occur among various phases, i.e., the disordered paramagnetic phase, so-called partially disordered phase, three-sublattice ferrimagnetic phase, and two-sublattice ferrimagnetic phase. In the present paper we focus on the magnetic susceptibility at the transition point between the two-sublattice ferrimagnetic and the disordered paramagnetic phases at relatively large ferromagnetic interactions. In the mean-field analysis, the magnetic susceptibility shows no divergence at the transition point. In contrast, a divergencelike enhancement of the susceptibility is observed in Monte Carlo simulations in finite-size systems. We investigate the origin of this difference and find that it is attributed to a virtual degeneracy of the free energies of the partially disordered and 2-FR phases. We also exploit a generalized six-state clock model with an LR interaction, which is a more general system with Z6 symmetry. We discuss the phase diagram of this model and find that it exhibits richer transition patterns and contains the physics of the LRTIAFF model.

Bose and Fermi Gases of Ultracold Ytterbium in a Triangular Optical Lattice

NASA Astrophysics Data System (ADS)

Thobe, Alexander; Doerscher, Soeren; Hundt, Bastian; Kochanke, Andre; Becker, Christoph; Sengstock, Klaus

2013-05-01

Quantum gases of alkaline-earth like atoms such as Calcium, Strontium and Ytterbium (Yb) open up exciting new possibilities for the study of many body physics in optical lattices, ranging from SU(N) symmetric spin Hamiltonians to the Kondo Lattice Model. Here, we present experimental studies of ultracold bosonic and fermionic Yb quantum gases. Unlike other experiments studying ultracold alkaline earth-like atoms, we have implemented a 2D-MOT instead of a Zeeman slower as a source of cold atoms. From the 2D-MOT, operating on the broad 1S0 -->1P1 transtition, the atoms are directly loaded into the 3D-MOT operating on a narrow intercombination line. The atoms are then evaporatively cooled to quantum degeneracy in a crossed optical dipole trap. With this setup we routinely produce BECs and degenerate Fermi gases of different Yb isotopes. Moreover, we present first results on spectroscopy of an interacting fermi gas on the ultranarrow 1S0 -->3P0 clock transition in a magic wavelength optical lattice. In future experiments, this spectroscopy will serve as a versatile tool for interaction sensing and selective addressing of atoms in a wavelength tunable, state dependent, triangular optical lattice, which we are currently implementing. This work is supported by DFG within SFB 925 and GrK 1355, as well as EU FETOpen (iSense).

A neutron diffraction study of the magnetic phases of CsCuCl3 for in-plane fields up to 17 T

NASA Astrophysics Data System (ADS)

Stüßer, N.; Schotte, U.; Hoser, A.; Meschke, M.; Meißner, M.; Wosnitza, J.

2002-05-01

Neutron diffraction investigations have been performed to study the magnetization process of CsCuCl3 with the magnetic field aligned within the ab-plane. In zero field the stacked, triangular-lattice antiferromagnet (TLA) CsCuCl3 has a helical structure incommensurate in the chain direction normal to the ab-plane. The magnetic phase diagram was investigated from 2 K up to TN in fields up to 17 T. The phase line for the expected incommensurate-commensurate (IC-C) phase transition could be determined throughout the whole phase diagram. At low temperature the IC-C transition is roughly at half the saturation field HS. The neutron diffraction patterns were found to be well described by a sinusoidally modulated spiral in fields up to HS/3. The initial increase of the scattering intensity in rising field indicates a continuous reduction of the spin frustration on the triangular lattice. Between HS/3 and HS/2 a new phase occurs where the spiral vector has a plateau in its field dependence. Close to the IC-C transition a growing asymmetry of magnetic satellite-peak intensities indicates domain effects which are related to the lifting of the chiral degeneracy in the ab-plane in rising field. The phase diagram obtained has some similarities with those calculated for stacked TLAs by considering the effects of quantum and thermal fluctuations.

Majorana states in prismatic core-shell nanowires

NASA Astrophysics Data System (ADS)

Manolescu, Andrei; Sitek, Anna; Osca, Javier; Serra, Llorenç; Gudmundsson, Vidar; Stanescu, Tudor Dan

2017-09-01

We consider core-shell nanowires with conductive shell and insulating core and with polygonal cross section. We investigate the implications of this geometry on Majorana states expected in the presence of proximity-induced superconductivity and an external magnetic field. A typical prismatic nanowire has a hexagonal profile, but square and triangular shapes can also be obtained. The low-energy states are localized at the corners of the cross section, i.e., along the prism edges, and are separated by a gap from higher energy states localized on the sides. The corner localization depends on the details of the shell geometry, i.e., thickness, diameter, and sharpness of the corners. We study systematically the low-energy spectrum of prismatic shells using numerical methods and derive the topological phase diagram as a function of magnetic field and chemical potential for triangular, square, and hexagonal geometries. A strong corner localization enhances the stability of Majorana modes to various perturbations, including the orbital effect of the magnetic field, whereas a weaker localization favorizes orbital effects and reduces the critical magnetic field. The prismatic geometry allows the Majorana zero-energy modes to be accompanied by low-energy states, which we call pseudo Majorana, and which converge to real Majoranas in the limit of small shell thickness. We include the Rashba spin-orbit coupling in a phenomenological manner, assuming a radial electric field across the shell.

Multi-domain electromagnetic absorption of triangular quantum rings

NASA Astrophysics Data System (ADS)

Sitek, Anna; Thorgilsson, Gunnar; Gudmundsson, Vidar; Manolescu, Andrei

2016-06-01

We present a theoretical study of the unielectronic energy spectra, electron localization, and optical absorption of triangular core-shell quantum rings. We show how these properties depend on geometric details of the triangle, such as side thickness or corners’ symmetry. For equilateral triangles, the lowest six energy states (including spin) are grouped in an energy shell, are localized only around corner areas, and are separated by a large energy gap from the states with higher energy which are localized on the sides of the triangle. The energy levels strongly depend on the aspect ratio of the triangle sides, i.e., thickness/length ratio, in such a way that the energy differences are not monotonous functions of this ratio. In particular, the energy gap between the group of states localized in corners and the states localized on the sides strongly decreases with increasing the side thickness, and then slightly increases for thicker samples. With increasing the thickness the low-energy shell remains distinct but the spatial distribution of these states spreads. The behavior of the energy levels and localization leads to a thickness-dependent absorption spectrum where one transition may be tuned in the THz domain and a second transition can be tuned from THz to the infrared range of electromagnetic spectrum. We show how these features may be further controlled with an external magnetic field. In this work the electron-electron Coulomb repulsion is neglected.

Multi-domain electromagnetic absorption of triangular quantum rings.

PubMed

Sitek, Anna; Thorgilsson, Gunnar; Gudmundsson, Vidar; Manolescu, Andrei

2016-06-03

We present a theoretical study of the unielectronic energy spectra, electron localization, and optical absorption of triangular core-shell quantum rings. We show how these properties depend on geometric details of the triangle, such as side thickness or corners' symmetry. For equilateral triangles, the lowest six energy states (including spin) are grouped in an energy shell, are localized only around corner areas, and are separated by a large energy gap from the states with higher energy which are localized on the sides of the triangle. The energy levels strongly depend on the aspect ratio of the triangle sides, i.e., thickness/length ratio, in such a way that the energy differences are not monotonous functions of this ratio. In particular, the energy gap between the group of states localized in corners and the states localized on the sides strongly decreases with increasing the side thickness, and then slightly increases for thicker samples. With increasing the thickness the low-energy shell remains distinct but the spatial distribution of these states spreads. The behavior of the energy levels and localization leads to a thickness-dependent absorption spectrum where one transition may be tuned in the THz domain and a second transition can be tuned from THz to the infrared range of electromagnetic spectrum. We show how these features may be further controlled with an external magnetic field. In this work the electron-electron Coulomb repulsion is neglected.

Deconfined quantum critical point on the triangular lattice

NASA Astrophysics Data System (ADS)

Jian, Chao-Ming; Thomson, Alex; Rasmussen, Alex; Bi, Zhen; Xu, Cenke

2018-05-01

In this work we propose a theory for the deconfined quantum critical point (DQCP) for spin-1/2 systems on a triangular lattice, which is a direct unfine-tuned quantum phase transition between the standard "√{3 }×√{3 } " noncollinear antiferromagnetic order (or the so-called 120∘ state) and the "√{12 }×√{12 } " valence solid bond (VBS) order, both of which are very standard ordered phases often observed in numerical simulations. This transition is beyond the standard Landau-Ginzburg paradigm and is also fundamentally different from the original DQCP theory on the square lattice due to the very different structures of both the magnetic and VBS order on frustrated lattices. We first propose a topological term in the effective-field theory that captures the "intertwinement" between the √{3 }×√{3 } antiferromagnetic order and the √{12 }×√{12 } VBS order. Then using a controlled renormalization-group calculation, we demonstrate that an unfine-tuned direct continuous DQCP exists between the two ordered phases mentioned above. This DQCP is described by the Nf=4 quantum electrodynamics (QED) with an emergent PSU(4)=SU(4)/Z4 symmetry only at the critical point. The aforementioned topological term is also naturally derived from the Nf=4 QED. We also point out that physics around this DQCP is analogous to the boundary of a 3 d bosonic symmetry- protected topological state with only on-site symmetries.

Magnetic dipole interactions in crystals

DOE PAGES

Johnston, David

2016-01-13

The influence of magnetic dipole interactions (MDIs) on the magnetic properties of local-moment Heisenberg spin systems is investigated. A general formulation is presented for calculating the eigenvalues λ and eigenvectors μ ˆ of the MDI tensor of the magnetic dipoles in a line (one dimension, 1D), within a circle (2D) or a sphere (3D) of radius r surrounding a given moment μ → i for given magnetic propagation vectors k for collinear and coplanar noncollinear magnetic structures on both Bravais and non-Bravais spin lattices. Results are calculated for collinear ordering on 1D chains, 2D square and simple-hexagonal (triangular) Bravaismore » lattices, 2D honeycomb and kagomé non-Bravais lattices, and 3D cubic Bravais lattices. The λ and μ ˆ values are compared with previously reported results. Calculations for collinear ordering on 3D simple tetragonal, body-centered tetragonal, and stacked triangular and honeycomb lattices are presented for c/a ratios from 0.5 to 3 in both graphical and tabular form to facilitate comparison of experimentally determined easy axes of ordering on these Bravais lattices with the predictions for MDIs. Comparisons with the easy axes measured for several illustrative collinear antiferromagnets (AFMs) are given. The calculations are extended to the cycloidal noncollinear 120 ° AFM ordering on the triangular lattice where λ is found to be the same as for collinear AFM ordering with the same k. The angular orientation of the ordered moments in the noncollinear coplanar AFM structure of GdB 4 with a distorted stacked 3D Shastry-Sutherland spin-lattice geometry is calculated and found to be in disagreement with experimental observations, indicating the presence of another source of anisotropy. Similar calculations for the undistorted 2D and stacked 3D Shastry-Sutherland lattices are reported. The thermodynamics of dipolar magnets are calculated using the Weiss molecular field theory for quantum spins, including the magnetic transition temperature T m and the ordered moment, magnetic heat capacity, and anisotropic magnetic susceptibility χ versus temperature T . The anisotropic Weiss temperature θ p in the Curie-Weiss law for T>T m is calculated. A quantitative study of the competition between FM and AFM ordering on cubic Bravais lattices versus the demagnetization factor in the absence of FM domain effects is presented. The contributions of Heisenberg exchange interactions and of the MDIs to T m and to θ p are found to be additive, which simplifies analysis of experimental data. Some properties in the magnetically-ordered state versus T are presented, including the ordered moment and magnetic heat capacity and, for AFMs, the dipolar anisotropy of the free energy and the perpendicular critical field. The anisotropic χ for dipolar AFMs is calculated both above and below the Néel temperature T N and the results are illustrated for a simple tetragonal lattice with c/a>1, c/a=1 (cubic), and c/a<1 , where a change in sign of the χ anisotropy is found at c/a=1 . Finally, following the early work of Keffer [Phys. Rev. 87, 608 (1952)], the dipolar anisotropy of χ above T N =69 K of the prototype collinear Heisenberg-exchange-coupled tetragonal compound MnF 2 is calculated and found to be in excellent agreement with experimental single-crystal literature data above 130 K, where the smoothly increasing deviation of the experimental data from the theory on cooling from 130 K to T N is deduced to arise from dynamic short-range collinear c -axis AFM ordering in this temperature range driven by the exchange interactions.« less

Spin-orbit coupling, electron transport and pairing instabilities in two-dimensional square structures

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

Kocharian, Armen N.; Fernando, Gayanath W.; Fang, Kun

Rashba spin-orbit effects and electron correlations in the two-dimensional cylindrical lattices of square geometries are assessed using mesoscopic two-, three- and four-leg ladder structures. Here the electron transport properties are systematically calculated by including the spin-orbit coupling in tight binding and Hubbard models threaded by a magnetic flux. These results highlight important aspects of possible symmetry breaking mechanisms in square ladder geometries driven by the combined effect of a magnetic gauge field spin-orbit interaction and temperature. The observed persistent current, spin and charge polarizations in the presence of spin-orbit coupling are driven by separation of electron and hole charges andmore » opposite spins in real-space. The modeled spin-flip processes on the pairing mechanism induced by the spin-orbit coupling in assembled nanostructures (as arrays of clusters) engineered in various two-dimensional multi-leg structures provide an ideal playground for understanding spatial charge and spin density inhomogeneities leading to electron pairing and spontaneous phase separation instabilities in unconventional superconductors. Such studies also fall under the scope of current challenging problems in superconductivity and magnetism, topological insulators and spin dependent transport associated with numerous interfaces and heterostructures.« less

Rényi information flow in the Ising model with single-spin dynamics.

PubMed

Deng, Zehui; Wu, Jinshan; Guo, Wenan

2014-12-01

The n-index Rényi mutual information and transfer entropies for the two-dimensional kinetic Ising model with arbitrary single-spin dynamics in the thermodynamic limit are derived as functions of ensemble averages of observables and spin-flip probabilities. Cluster Monte Carlo algorithms with different dynamics from the single-spin dynamics are thus applicable to estimate the transfer entropies. By means of Monte Carlo simulations with the Wolff algorithm, we calculate the information flows in the Ising model with the Metropolis dynamics and the Glauber dynamics, respectively. We find that not only the global Rényi transfer entropy, but also the pairwise Rényi transfer entropy, peaks in the disorder phase.

Role of spin-orbit coupling in the Kugel-Khomskii model on the honeycomb lattice

NASA Astrophysics Data System (ADS)

Koga, Akihisa; Nakauchi, Shiryu; Nasu, Joji

2018-03-01

We study the effective spin-orbital model for honeycomb-layered transition metal compounds, applying the second-order perturbation theory to the three-orbital Hubbard model with the anisotropic hoppings. This model is reduced to the Kitaev model in the strong spin-orbit coupling limit. Combining the cluster mean-field approximations with the exact diagonalization, we treat the Kugel-Khomskii type superexchange interaction and spin-orbit coupling on an equal footing to discuss ground-state properties. We find that a zigzag ordered state is realized in the model within nearest-neighbor interactions. We clarify how the ordered state competes with the nonmagnetic state, which is adiabatically connected to the quantum spin liquid state realized in a strong spin-orbit coupling limit. Thermodynamic properties are also addressed. The present paper should provide another route to account for the Kitaev-based magnetic properties in candidate materials.

Correlation filtering in financial time series (Invited Paper)

NASA Astrophysics Data System (ADS)

Aste, T.; Di Matteo, Tiziana; Tumminello, M.; Mantegna, R. N.

2005-05-01

We apply a method to filter relevant information from the correlation coefficient matrix by extracting a network of relevant interactions. This method succeeds to generate networks with the same hierarchical structure of the Minimum Spanning Tree but containing a larger amount of links resulting in a richer network topology allowing loops and cliques. In Tumminello et al.,1 we have shown that this method, applied to a financial portfolio of 100 stocks in the USA equity markets, is pretty efficient in filtering relevant information about the clustering of the system and its hierarchical structure both on the whole system and within each cluster. In particular, we have found that triangular loops and 4 element cliques have important and significant relations with the market structure and properties. Here we apply this filtering procedure to the analysis of correlation in two different kind of interest rate time series (16 Eurodollars and 34 US interest rates).

[Cu13 {S2 CNn Bu2 }6 (acetylide)4 ]+ : A Two-Electron Superatom.

PubMed

Chakrahari, Kiran Kumarvarma; Liao, Jian-Hong; Kahlal, Samia; Liu, Yu-Chiao; Chiang, Ming-Hsi; Saillard, Jean-Yves; Liu, C W

2016-11-14

The first structurally characterized copper cluster with a Cu 13 centered cuboctahedral arrangement, a model of the bulk copper fcc structure, was observed in [Cu 13 (S 2 CN n Bu 2 ) 6 (C≡CR) 4 ](PF 6 ) (R=C(O)OMe, C 6 H 4 F) nanoclusters. Four of the eight triangular faces of the cuboctahedron are capped by acetylide groups in μ 3  fashion, and each of the six square faces is bridged by a dithiolate ligand in μ 2 ,μ 2 fashion, which leads to a truncated tetrahedron of twelve sulfur atoms. DFT calculations are fully consistent with the description of these Cu 13 clusters as two-electron superatoms, that is, a [Cu 13 ] 11+ core passivated by ten monoanionic ligands, with an a 1 HOMO containing two 1S jellium electrons. © 2016 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Graphical Representations and Cluster Algorithms for Ice Rule Vertex Models.

NASA Astrophysics Data System (ADS)

Shtengel, Kirill; Chayes, L.

2002-03-01

We introduce a new class of polymer models which is closely related to loop models, recently a topic of intensive studies. These particular models arise as graphical representations for ice-rule vertex models. The associated cluster algorithms provide a unification and generalisation of most of the existing algorithms. For many lattices, percolation in the polymer models evidently indicates first order phase transitions in the vertex models. Critical phases can be understood as being susceptible to colour symmetry breaking in the polymer models. The analysis includes, but is certainly not limited to the square lattice six-vertex model. In particular, analytic criteria can be found for low temperature phases in other even coordinated 2D lattices such as the triangular lattice, or higher dimensional lattices such as the hyper-cubic lattices of arbitrary dimensionality. Finally, our approach can be generalised to the vertex models that do not obey the ice rule, such as the eight-vertex model.

Spinning Gland Transcriptomics from Two Main Clades of Spiders (Order: Araneae) - Insights on Their Molecular, Anatomical and Behavioral Evolution

PubMed Central

Prosdocimi, Francisco; Bittencourt, Daniela; da Silva, Felipe Rodrigues; Kirst, Matias; Motta, Paulo C.; Rech, Elibio L.

2011-01-01

Characterized by distinctive evolutionary adaptations, spiders provide a comprehensive system for evolutionary and developmental studies of anatomical organs, including silk and venom production. Here we performed cDNA sequencing using massively parallel sequencers (454 GS-FLX Titanium) to generate ∼80,000 reads from the spinning gland of Actinopus spp. (infraorder: Mygalomorphae) and Gasteracantha cancriformis (infraorder: Araneomorphae, Orbiculariae clade). Actinopus spp. retains primitive characteristics on web usage and presents a single undifferentiated spinning gland while the orbiculariae spiders have seven differentiated spinning glands and complex patterns of web usage. MIRA, Celera Assembler and CAP3 software were used to cluster NGS reads for each spider. CAP3 unigenes passed through a pipeline for automatic annotation, classification by biological function, and comparative transcriptomics. Genes related to spider silks were manually curated and analyzed. Although a single spidroin gene family was found in Actinopus spp., a vast repertoire of specialized spider silk proteins was encountered in orbiculariae. Astacin-like metalloproteases (meprin subfamily) were shown to be some of the most sampled unigenes and duplicated gene families in G. cancriformis since its evolutionary split from mygalomorphs. Our results confirm that the evolution of the molecular repertoire of silk proteins was accompanied by the (i) anatomical differentiation of spinning glands and (ii) behavioral complexification in the web usage. Finally, a phylogenetic tree was constructed to cluster most of the known spidroins in gene clades. This is the first large-scale, multi-organism transcriptome for spider spinning glands and a first step into a broad understanding of spider web systems biology and evolution. PMID:21738742

Unified molecular field theory for collinear and noncollinear Heisenberg antiferromagnets

DOE PAGES

Johnston, David C.

2015-02-27

In this study, a unified molecular field theory (MFT) is presented that applies to both collinear and planar noncollinear Heisenberg antiferromagnets (AFs) on the same footing. The spins in the system are assumed to be identical and crystallographically equivalent. This formulation allows calculations of the anisotropic magnetic susceptibility χ versus temperature T below the AF ordering temperature T N to be carried out for arbitrary Heisenberg exchange interactions J ij between arbitrary neighbors j of a given spin i without recourse to magnetic sublattices. The Weiss temperature θ p in the Curie-Weiss law is written in terms of the Jmore » ij values and T N in terms of the J ij values and an assumed AF structure. Other magnetic and thermal properties are then expressed in terms of quantities easily accessible from experiment as laws of corresponding states for a given spin S. For collinear ordering these properties are the reduced temperature t=T/T N, the ratio f = θ p/T N, and S. For planar noncollinear helical or cycloidal ordering, an additional parameter is the wave vector of the helix or cycloid. The MFT is also applicable to AFs with other AF structures. The MFT predicts that χ(T ≤ T N) of noncollinear 120° spin structures on triangular lattices is isotropic and independent of S and T and thus clarifies the origin of this universally observed behavior. The high-field magnetization and heat capacity for fields applied perpendicular to the ordering axis (collinear AFs) and ordering plane (planar noncollinear AFs) are also calculated and expressed for both types of AF structures as laws of corresponding states for a given S, and the reduced perpendicular field versus reduced temperature phase diagram is constructed.« less

Unified molecular field theory for collinear and noncollinear Heisenberg antiferromagnets

NASA Astrophysics Data System (ADS)

Johnston, David C.

2015-02-01

A unified molecular field theory (MFT) is presented that applies to both collinear and planar noncollinear Heisenberg antiferromagnets (AFs) on the same footing. The spins in the system are assumed to be identical and crystallographically equivalent. This formulation allows calculations of the anisotropic magnetic susceptibility χ versus temperature T below the AF ordering temperature TN to be carried out for arbitrary Heisenberg exchange interactions Ji j between arbitrary neighbors j of a given spin i without recourse to magnetic sublattices. The Weiss temperature θp in the Curie-Weiss law is written in terms of the Ji j values and TN in terms of the Ji j values and an assumed AF structure. Other magnetic and thermal properties are then expressed in terms of quantities easily accessible from experiment as laws of corresponding states for a given spin S . For collinear ordering these properties are the reduced temperature t =T /TN , the ratio f =θp/TN , and S . For planar noncollinear helical or cycloidal ordering, an additional parameter is the wave vector of the helix or cycloid. The MFT is also applicable to AFs with other AF structures. The MFT predicts that χ (T ≤TN) of noncollinear 120∘ spin structures on triangular lattices is isotropic and independent of S and T and thus clarifies the origin of this universally observed behavior. The high-field magnetization and heat capacity for fields applied perpendicular to the ordering axis (collinear AFs) and ordering plane (planar noncollinear AFs) are also calculated and expressed for both types of AF structures as laws of corresponding states for a given S , and the reduced perpendicular field versus reduced temperature phase diagram is constructed.

Polar Intermetallics Pr 5Co 2Ge 3 and Pr 7Co 2Ge 4 With Planar Hydrocarbon-Like Metal Clusters

DOE PAGES

Lin, Qisheng; Aguirre, Kaiser; Saunders, Scott M.; ...

2017-06-19

Planar hydrocarbon-like metal clusters may foster new insights linking organic molecules with conjugated π-π bonding interactions and inorganic structures in terms of their bonding characteristics. However, such clusters are uncommon in polar intermetallics. Herein, we report two polar intermetallic phases, Pr 5Co 2Ge 3 and Pr 7Co 2Ge 4, both of which feature such planar metal clusters, viz., ethylene-like [Co 2Ge 4] clusters plus the concatenated forms and polyacene-like [Co 2Ge 2] n ribbons in Pr 5Co 2Ge 3, and 1,2,4,5-tetramethylbenzene-like [Co4Ge6] cluster in Pr 7Co 2Ge 4. Just as in the related planar organic structures, these metal-metalloid species aremore » dominated by covalent bonding interactions. Both compounds magnetically order at low temperature with net ferromagnetic components: Pr 5Co 2Ge 3 via a series of transitions below 150 K; and Pr 7Co 2Ge 4 via a single ferromagnetic transition at 19 K. Spin-polarized electronic structure calculations for Pr 7Co 2Ge 4 reveal strong spin-orbit coupling within Pr and considerable magnetic contributions from Co atoms. This work suggests that similar structural chemistry can emerge for other rare earth-late transition metal-main group systems.« less

A separation of antiferromagnetic spin motion modes in the training effect of exchange biased Co/CoO film with in-plane anisotropy

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

Wu, R.; Department of Materials Science and Metallurgy, University of Cambridge, Cambridge CB3 0FS; Yun, C.

2016-08-07

The motion of antiferromagnetic interfacial spins is investigated through the temperature evolution of training effect in a Co/CoO film with in-plane biaxial anisotropy. Significant differences in the training effect and its temperature dependence are observed in the magnetic easy axis and hard axis (HA) and ascribed to the different motion modes of antiferromagnetic interfacial spins, the collective spin cluster rotation (CSR) and the single spin reversal (SSR), caused by different magnetization reversal modes of ferromagnetic layer. These motion modes of antiferromagnetic spins are successfully separated using a combination of an exponential function and a classic n{sup −1/2} function. A largermore » CSR to SSR ratio and a shorter lifetime of CSR found in the HA indicates that the domain rotation in the ferromagnetic layer tends to activate and accelerate a CSR mode in the antiferromagnetic spins.« less

Design of Mott and topological phases on buckled 3d-oxide honeycomb lattices

NASA Astrophysics Data System (ADS)

Pentcheva, Rossitza

The honeycomb lattice, as realized e.g. in graphene, has rendered a robust platform for innovative science and potential applications. A much richer generalization of this lattice arises in (111)-oriented bilayers of perovskites, adding the complexity of the strongly correlated, multiorbital nature of electrons in transition metal oxides. Based on first principles calculations with an on-site Coulomb repulsion, here we provide trends in the evolution of ground states versus band filling in (111)-oriented (La XO3)2 /(LaAlO3)4 superlattices, with X spanning the entire 3d transition metal series. The competition between local quasi-cubic and global triangular symmetry triggers unanticipated broken symmetry phases, with mechanisms ranging from Jahn-Teller distortion, to charge-, spin-, and orbital-ordering. LaMnO3 and LaCoO3 bilayers, where spin-orbit coupling opens a sizable gap in the Dirac-point Fermi surface, emerge as much desired oxide-based Chern insulators, the latter displaying a gap capable of supporting room-temperature applications Further realizations of the honeycomb lattice and geometry patterns beyond the perovskite structure will be addressed. Research supported by the DFG, SFB/TR80.

Parallel Implementation of Triangular Cellular Automata for Computing Two-Dimensional Elastodynamic Response on Arbitrary Domains

NASA Astrophysics Data System (ADS)

Leamy, Michael J.; Springer, Adam C.

In this research we report parallel implementation of a Cellular Automata-based simulation tool for computing elastodynamic response on complex, two-dimensional domains. Elastodynamic simulation using Cellular Automata (CA) has recently been presented as an alternative, inherently object-oriented technique for accurately and efficiently computing linear and nonlinear wave propagation in arbitrarily-shaped geometries. The local, autonomous nature of the method should lead to straight-forward and efficient parallelization. We address this notion on symmetric multiprocessor (SMP) hardware using a Java-based object-oriented CA code implementing triangular state machines (i.e., automata) and the MPI bindings written in Java (MPJ Express). We use MPJ Express to reconfigure our existing CA code to distribute a domain's automata to cores present on a dual quad-core shared-memory system (eight total processors). We note that this message passing parallelization strategy is directly applicable to computer clustered computing, which will be the focus of follow-on research. Results on the shared memory platform indicate nearly-ideal, linear speed-up. We conclude that the CA-based elastodynamic simulator is easily configured to run in parallel, and yields excellent speed-up on SMP hardware.

Evaluation of Cadmium Ratio and Foil Activation Measurements for a Beryllium-Reflected Assembly of U(93.15)O 2 Fuel Rods (1.506-cm Triangular Pitch)

DOE PAGES

Marshall, Margaret A.

2014-11-04

A series of small, compact critical assembly (SCCA) experiments were completed from 1962 to 1965 at Oak Ridge National Laboratory’s Critical Experiments Facility (ORCEF) in support of the Medium-Power Reactor Experiments (MPRE) program. Initial experiments, performed in November and December of 1962, consisted of a core of un-moderated stainless-steel tubes, each containing 26 UOIdaho National Laboratory (INL), Idaho Falls, ID (United States) fuel pellets, surrounded by a graphite reflector. Measurements were performed to determine critical reflector arrangements, fission-rate distributions, and cadmium ratio distributions. The graphite reflectors were then changed to beryllium reflectors. For the beryllium reflected assemblies, the fuel wasmore » in 1.506-cm-triangular and 7-tube clusters leading to two critical configurations. Once the critical configurations had been achieved, various measurements of reactivity, relative axial and radial activation rates of 235U, and cadmium ratios were performed. The cadmium ratio, reactivity, and activation rate measurements, performed on the 1.506-cm-array critical configuration, have been evaluated and are described in this paper.« less

Hubbard pair cluster in the external fields. Studies of the magnetic properties

NASA Astrophysics Data System (ADS)

Balcerzak, T.; Szałowski, K.

2018-06-01

The magnetic properties of the two-site Hubbard cluster (dimer or pair), embedded in the external electric and magnetic fields and treated as the open system, are studied by means of the exact diagonalization of the Hamiltonian. The formalism of the grand canonical ensemble is adopted. The phase diagrams, on-site magnetizations, spin-spin correlations, mean occupation numbers and hopping energy are investigated and illustrated in figures. An influence of temperature, mean electron concentration, Coulomb U parameter and external fields on the quantities of interest is presented and discussed. In particular, the anomalous behaviour of the magnetization and correlation function vs. temperature near the critical magnetic field is found. Also, the effect of magnetization switching by the external fields is demonstrated.

Mapping the phase inhomogeneity across first order spin flop transition

NASA Astrophysics Data System (ADS)

Tripathi, Malvika; Majumder, Supriyo; Choudhary, R. J.; Phase, D. M.

2018-04-01

As a consequence of spin reorientation phase transition (SRPT, TSRPT = 34K) in SmCrO3, the two phases, high temperature uncompensated anti-ferromagnetic Γ4 configuration and low temperature collinear anti-ferromagnetic phase Γ1 coexist in the vicinity of transition. The observed unexpectedly huge coercivity (Hc ˜2T) below SRPT at 25K questions on the behavior of two co-existing phases. In the present study, we have used the FORC diagrams to monitor the distribution of clusters related to different phases and to understand the nature of interaction among the clusters of distinct phases. We observed that the nature of interaction has indeed magnetic effect and the pining across phase boundaries may cause the enhancement of coercivity at 25K.

Resonant photoemission study of pyrite-type NiS2, CoS2 and FeS2

NASA Astrophysics Data System (ADS)

Fujimori, A.; Mamiya, K.; Mizokawa, T.; Miyadai, T.; Sekiguchi, T.; Takahashi, H.; Môri, N.; Suga, S.

1996-12-01

The electronic structure of pyrite-type NiS2, CoS2, and FeS2 has been studied by photoemission spectroscopy. From resonant photoemission studies and configuration-interaction cluster-model analysis of the spectra, NiS2 is found to be a charge-transfer-type insulator, the band gap of which is formed between the occupied S 3p and the empty Ni 3d states. Cluster-model calculations indicate that the short Fe-S distance favors the low-spin (S=0) ground state in FeS2 compared to the high-spin FeS. Resonant photoemission results indicate a sign of electron correlation in the nonmagnetic semiconductor FeS2.

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

Lin, Qisheng; Aguirre, Kaiser; Saunders, Scott M.

Planar hydrocarbon-like metal clusters may foster new insights linking organic molecules with conjugated π-π bonding interactions and inorganic structures in terms of their bonding characteristics. However, such clusters are uncommon in polar intermetallics. Herein, we report two polar intermetallic phases, Pr 5Co 2Ge 3 and Pr 7Co 2Ge 4, both of which feature such planar metal clusters, viz., ethylene-like [Co 2Ge 4] clusters plus the concatenated forms and polyacene-like [Co 2Ge 2] n ribbons in Pr 5Co 2Ge 3, and 1,2,4,5-tetramethylbenzene-like [Co4Ge6] cluster in Pr 7Co 2Ge 4. Just as in the related planar organic structures, these metal-metalloid species aremore » dominated by covalent bonding interactions. Both compounds magnetically order at low temperature with net ferromagnetic components: Pr 5Co 2Ge 3 via a series of transitions below 150 K; and Pr 7Co 2Ge 4 via a single ferromagnetic transition at 19 K. Spin-polarized electronic structure calculations for Pr 7Co 2Ge 4 reveal strong spin-orbit coupling within Pr and considerable magnetic contributions from Co atoms. This work suggests that similar structural chemistry can emerge for other rare earth-late transition metal-main group systems.« less

Improved methods of estimating critical indices via fractional calculus

NASA Astrophysics Data System (ADS)

Bandyopadhyay, S. K.; Bhattacharyya, K.

2002-05-01

Efficiencies of certain methods for the determination of critical indices from power-series expansions are shown to be considerably improved by a suitable implementation of fractional differentiation. In the context of the ratio method (RM), kinship of the modified strategy with the ad hoc `shifted' RM is established and the advantages are demonstrated. Further, in the course of the estimation of critical points, significant betterment of convergence properties of diagonal Padé approximants is observed on several occasions by invoking this concept. Test calculations are performed on (i) various Ising spin-1/2 lattice models for susceptibility series attended with a ferromagnetic phase transition, (ii) complex model situations involving confluent and antiferromagnetic singularities and (iii) the chain-generating functions for self-avoiding walks on triangular, square and simple cubic lattices.

Hierarchically triangular prism structured Co3O4: Self-supported fabrication and photocatalytic property

EPA Science Inventory

The formation of ammonium cobalt (II) phosphate was utilized to synthesize unprecedented 3D structures of Co3O4, triangular prisms and trunk-like structures, via a self-supported and organics-free method. The length of a triangular side of the prepared 3D triangular prisms is ~1...

Chiral liquid phase of simple quantum magnets

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

Wang, Zhentao; Feiguin, Adrian E.; Zhu, Wei

2017-11-07

We study a T=0 quantum phase transition between a quantum paramagnetic state and a magnetically ordered state for a spin S=1 XXZ Heisenberg antiferromagnet on a two-dimensional triangular lattice. The transition is induced by an easy-plane single-ion anisotropy D. At the mean-field level, the system undergoes a direct transition at a critical D=D c between a paramagnetic state at D>D c and an ordered state with broken U(1) symmetry at Dc. We show that beyond mean field the phase diagram is very different and includes an intermediate, partially ordered chiral liquid phase. Specifically, we find that inside the paramagnetic phasemore » the Ising (J z) component of the Heisenberg exchange binds magnons into a two-particle bound state with zero total momentum and spin. This bound state condenses at D>D c, before single-particle excitations become unstable, and gives rise to a chiral liquid phase, which spontaneously breaks spatial inversion symmetry, but leaves the spin-rotational U(1) and time-reversal symmetries intact. This chiral liquid phase is characterized by a finite vector chirality without long-range dipolar magnetic order. In our analytical treatment, the chiral phase appears for arbitrarily small J z because the magnon-magnon attraction becomes singular near the single-magnon condensation transition. This phase exists in a finite range of D and transforms into the magnetically ordered state at some Dc. In conclusion, we corroborate our analytic treatment with numerical density matrix renormalization group calculations.« less

Vacancy-induced spin-glass behavior of Prussian blue analogue Fe II1.1Cr IIx[Cr III (CN) 6] 0.6- x· nH 2O nanowires

NASA Astrophysics Data System (ADS)

Gao, Bo; Yao, Jinli; Xue, Desheng

2010-09-01

Prussian blue analogue Fe II1.1Cr IIx[Cr III(CN) 6] 0.6- x· nH 2O nanowires were synthesized by electrodeposition. The magnetic properties investigation indicates that the nanowires exhibit cluster spin-glass behavior, which undergoes a magnetic transition to a frozen state below about 62 K. Spin disorder arising from reduced coordination and broken exchange bonds between spin centers due to the structural defects may be the reason that causes the spin-glass freezing behavior. The negative magnetization observed at temperature lower than the compensation temperature ( Tcomp˜43 K) at a field of 10 Oe may be due to the different temperature dependences of the ferromagnetic site Fe-Cr and antiferromagnetic site Cr-Cr.

Mechanism of spin crossover in LaCoO3 resolved by shape magnetostriction in pulsed magnetic fields.

PubMed

Rotter, M; Wang, Z-S; Boothroyd, A T; Prabhakaran, D; Tanaka, A; Doerr, M

2014-11-11

In the scientific description of unconventional transport properties of oxides (spin-dependent transport, superconductivity etc.), the spin-state degree of freedom plays a fundamental role. Because of this, temperature- or magnetic field-induced spin-state transitions are in the focus of solid-state physics. Cobaltites, e.g. LaCoO3, are prominent examples showing these spin transitions. However, the microscopic nature of the spontaneous spin crossover in LaCoO3 is still controversial. Here we report magnetostriction measurements on LaCoO3 in magnetic fields up to 70 T to study the sharp, field-induced transition at Hc ≈ 60 T. Measurements of both longitudinal and transversal magnetostriction allow us to separate magnetovolume and magnetodistortive changes. We find a large increase in volume, but only a very small increase in tetragonal distortion at Hc. The results, supported by electronic energy calculations by the configuration interaction cluster method, provide compelling evidence that above Hc LaCoO3 adopts a correlated low spin/high spin state.

Mechanism of spin crossover in LaCoO3 resolved by shape magnetostriction in pulsed magnetic fields

PubMed Central

Rotter, M.; Wang, Z.-S.; Boothroyd, A. T.; Prabhakaran, D.; Tanaka, A.; Doerr, M.

2014-01-01

In the scientific description of unconventional transport properties of oxides (spin-dependent transport, superconductivity etc.), the spin-state degree of freedom plays a fundamental role. Because of this, temperature- or magnetic field-induced spin-state transitions are in the focus of solid-state physics. Cobaltites, e.g. LaCoO3, are prominent examples showing these spin transitions. However, the microscopic nature of the spontaneous spin crossover in LaCoO3 is still controversial. Here we report magnetostriction measurements on LaCoO3 in magnetic fields up to 70 T to study the sharp, field-induced transition at Hc ≈ 60 T. Measurements of both longitudinal and transversal magnetostriction allow us to separate magnetovolume and magnetodistortive changes. We find a large increase in volume, but only a very small increase in tetragonal distortion at Hc. The results, supported by electronic energy calculations by the configuration interaction cluster method, provide compelling evidence that above Hc LaCoO3 adopts a correlated low spin/high spin state. PMID:25384532

Mechanism of spin crossover in LaCoO3 resolved by shape magnetostriction in pulsed magnetic fields

NASA Astrophysics Data System (ADS)

Rotter, M.; Wang, Z.-S.; Boothroyd, A. T.; Prabhakaran, D.; Tanaka, A.; Doerr, M.

2014-11-01

In the scientific description of unconventional transport properties of oxides (spin-dependent transport, superconductivity etc.), the spin-state degree of freedom plays a fundamental role. Because of this, temperature- or magnetic field-induced spin-state transitions are in the focus of solid-state physics. Cobaltites, e.g. LaCoO3, are prominent examples showing these spin transitions. However, the microscopic nature of the spontaneous spin crossover in LaCoO3 is still controversial. Here we report magnetostriction measurements on LaCoO3 in magnetic fields up to 70 T to study the sharp, field-induced transition at Hc ~ 60 T. Measurements of both longitudinal and transversal magnetostriction allow us to separate magnetovolume and magnetodistortive changes. We find a large increase in volume, but only a very small increase in tetragonal distortion at Hc. The results, supported by electronic energy calculations by the configuration interaction cluster method, provide compelling evidence that above Hc LaCoO3 adopts a correlated low spin/high spin state.

DMRG study of the Kagome Antiferromagnetic Heisenberg Model

NASA Astrophysics Data System (ADS)

Yan, Simeng; White, Steven

2010-03-01

We have used DMRG to study the S=1/2 Heisenberg model on the Kagome lattice, using cylindrical boundary conditions and large clusters. We have focused on the spin gap and the presence or absence of the Valence Bond Crystal (VBC) order with a 36 unit cell as studied by Marston and Zeng, Singh and Huse, and others. Our results are probably the highest accuracy results for large clusters to date. Our extrapolated results find a finite spin gap with a value of about 0.05 J. To determine whether VBC order occurs, we calculated the ground states of a variety of clusters, some of which allow the 36 site VBC order, and others which do not allow it. For narrower cylinders (width < 12) , the VBC patterns are found to vanish as the number of kept states increases. For wider systems, we do observe VBC ground states, but it is not always clear that the calculations have converged. The extrapolated energies of the two types of states are very close, within about 1%.

Photoionization of rare gas clusters

NASA Astrophysics Data System (ADS)

Zhang, Huaizhen

This thesis concentrates on the study of photoionization of van der Waals clusters with different cluster sizes. The goal of the experimental investigation is to understand the electronic structure of van der Waals clusters and the electronic dynamics. These studies are fundamental to understand the interaction between UV-X rays and clusters. The experiments were performed at the Advanced Light Source at Lawrence Berkeley National Laboratory. The experimental method employs angle-resolved time-of-flight photoelectron spectrometry, one of the most powerful methods for probing the electronic structure of atoms, molecules, clusters and solids. The van der Waals cluster photoionization studies are focused on probing the evolution of the photoelectron angular distribution parameter as a function of photon energy and cluster size. The angular distribution has been known to be a sensitive probe of the electronic structure in atoms and molecules. However, it has not been used in the case of van der Waals clusters. We carried out outer-valence levels, inner-valence levels and core-levels cluster photoionization experiments. Specifically, this work reports on the first quantitative measurements of the angular distribution parameters of rare gas clusters as a function of average cluster sizes. Our findings for xenon clusters is that the overall photon-energy-dependent behavior of the photoelectrons from the clusters is very similar to that of the corresponding free atoms. However, distinct differences in the angular distribution point at cluster-size-dependent effects were found. For krypton clusters, in the photon energy range where atomic photoelectrons have a high angular anisotropy, our measurements show considerably more isotropic angular distributions for the cluster photoelectrons, especially right above the 3d and 4p thresholds. For the valence electrons, a surprising difference between the two spin-orbit components was found. For argon clusters, we found that the angular distribution parameter values of the two-spin-orbit components from Ar 2p clusters are slightly different. When comparing the beta values for Ar between atoms and clusters, we found different results between Ar 3s atoms and clusters, and between Ar 3p atoms and clusters. Argon cluster resonance from surface and bulk were also measured. Furthermore, the angular distribution parameters of Ar cluster photoelectrons and Ar atom photoelectrons in the 3s → np ionization region were obtained.

CUDA programs for the GPU computing of the Swendsen-Wang multi-cluster spin flip algorithm: 2D and 3D Ising, Potts, and XY models

NASA Astrophysics Data System (ADS)

Komura, Yukihiro; Okabe, Yutaka

2014-03-01

We present sample CUDA programs for the GPU computing of the Swendsen-Wang multi-cluster spin flip algorithm. We deal with the classical spin models; the Ising model, the q-state Potts model, and the classical XY model. As for the lattice, both the 2D (square) lattice and the 3D (simple cubic) lattice are treated. We already reported the idea of the GPU implementation for 2D models (Komura and Okabe, 2012). We here explain the details of sample programs, and discuss the performance of the present GPU implementation for the 3D Ising and XY models. We also show the calculated results of the moment ratio for these models, and discuss phase transitions. Catalogue identifier: AERM_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AERM_v1_0.html Program obtainable from: CPC Program Library, Queen’s University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 5632 No. of bytes in distributed program, including test data, etc.: 14688 Distribution format: tar.gz Programming language: C, CUDA. Computer: System with an NVIDIA CUDA enabled GPU. Operating system: System with an NVIDIA CUDA enabled GPU. Classification: 23. External routines: NVIDIA CUDA Toolkit 3.0 or newer Nature of problem: Monte Carlo simulation of classical spin systems. Ising, q-state Potts model, and the classical XY model are treated for both two-dimensional and three-dimensional lattices. Solution method: GPU-based Swendsen-Wang multi-cluster spin flip Monte Carlo method. The CUDA implementation for the cluster-labeling is based on the work by Hawick et al. [1] and that by Kalentev et al. [2]. Restrictions: The system size is limited depending on the memory of a GPU. Running time: For the parameters used in the sample programs, it takes about a minute for each program. Of course, it depends on the system size, the number of Monte Carlo steps, etc. References: [1] K.A. Hawick, A. Leist, and D. P. Playne, Parallel Computing 36 (2010) 655-678 [2] O. Kalentev, A. Rai, S. Kemnitzb, and R. Schneider, J. Parallel Distrib. Comput. 71 (2011) 615-620

Entanglement detection in optical lattices of bosonic atoms with collective measurements

NASA Astrophysics Data System (ADS)

Tóth, Géza

2004-05-01

The minimum requirements for entanglement detection are discussed for a spin chain in which the spins cannot be individually accessed. The methods presented detect entangled states close to a cluster state and a many-body singlet state, and seem to be viable for experimental realization in optical lattices of two-state bosonic atoms. The entanglement criteria are based on entanglement witnesses and on the uncertainty of collective observables.

Multi-Kepler GPU vs. multi-Intel MIC for spin systems simulations

NASA Astrophysics Data System (ADS)

Bernaschi, M.; Bisson, M.; Salvadore, F.

2014-10-01

We present and compare the performances of two many-core architectures: the Nvidia Kepler and the Intel MIC both in a single system and in cluster configuration for the simulation of spin systems. As a benchmark we consider the time required to update a single spin of the 3D Heisenberg spin glass model by using the Over-relaxation algorithm. We present data also for a traditional high-end multi-core architecture: the Intel Sandy Bridge. The results show that although on the two Intel architectures it is possible to use basically the same code, the performances of a Intel MIC change dramatically depending on (apparently) minor details. Another issue is that to obtain a reasonable scalability with the Intel Phi coprocessor (Phi is the coprocessor that implements the MIC architecture) in a cluster configuration it is necessary to use the so-called offload mode which reduces the performances of the single system. As to the GPU, the Kepler architecture offers a clear advantage with respect to the previous Fermi architecture maintaining exactly the same source code. Scalability of the multi-GPU implementation remains very good by using the CPU as a communication co-processor of the GPU. All source codes are provided for inspection and for double-checking the results.

Analytic first derivatives for a spin-adapted open-shell coupled cluster theory: Evaluation of first-order electrical properties

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

Datta, Dipayan, E-mail: datta@uni-mainz.de; Gauss, Jürgen, E-mail: gauss@uni-mainz.de

2014-09-14

An analytic scheme is presented for the evaluation of first derivatives of the energy for a unitary group based spin-adapted coupled cluster (CC) theory, namely, the combinatoric open-shell CC (COSCC) approach within the singles and doubles approximation. The widely used Lagrange multiplier approach is employed for the derivation of an analytical expression for the first derivative of the energy, which in combination with the well-established density-matrix formulation, is used for the computation of first-order electrical properties. Derivations of the spin-adapted lambda equations for determining the Lagrange multipliers and the expressions for the spin-free effective density matrices for the COSCC approachmore » are presented. Orbital-relaxation effects due to the electric-field perturbation are treated via the Z-vector technique. We present calculations of the dipole moments for a number of doublet radicals in their ground states using restricted open-shell Hartree-Fock (ROHF) and quasi-restricted HF (QRHF) orbitals in order to demonstrate the applicability of our analytic scheme for computing energy derivatives. We also report calculations of the chlorine electric-field gradients and nuclear quadrupole-coupling constants for the CCl, CH{sub 2}Cl, ClO{sub 2}, and SiCl radicals.« less

Cationic cluster formation versus disproportionation of low-valent indium and gallium complexes of 2,2'-bipyridine

PubMed Central

Lichtenthaler, Martin R.; Stahl, Florian; Kratzert, Daniel; Heidinger, Lorenz; Schleicher, Erik; Hamann, Julian; Himmel, Daniel; Weber, Stefan; Krossing, Ingo

2015-01-01

Group 13 MI compounds often disproportionate into M0 and MIII. Here, however, we show that the reaction of the MI salt of the weakly coordinating alkoxyaluminate [GaI(C6H5F)2]+[Al(ORF)4]− (RF=C(CF3)3) with 2,2'-bipyridine (bipy) yields the paramagnetic and distorted octahedral [Ga(bipy)3]2+•{[Al(ORF)4]−}2 complex salt. While the latter appears to be a GaII compound, both, EPR and DFT investigations assign a ligand-centred [GaIII{(bipy)3}•]2+ radical dication. Surprisingly, the application of the heavier homologue [InI(C6H5F)2]+[Al(ORF)4]− leads to aggregation and formation of the homonuclear cationic triangular and rhombic [In3(bipy)6]3+, [In3(bipy)5]3+ and [In4(bipy)6]4+ metal atom clusters. Typically, such clusters are formed under strongly reductive conditions. Analysing the unexpected redox-neutral cationic cluster formation, DFT studies suggest a stepwise formation of the clusters, possibly via their triplet state and further investigations attribute the overall driving force of the reactions to the strong In−In bonds and the high lattice enthalpies of the resultant ligand stabilized [M3]3+{[Al(ORF)4]−}3 and [M4]4+{[Al(ORF)4]−}4 salts. PMID:26478464

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.

Out-of-equilibrium dynamics and extended textures of topological defects in spin ice

NASA Astrophysics Data System (ADS)

Udagawa, M.; Jaubert, L. D. C.; Castelnovo, C.; Moessner, R.

2016-09-01

Memory effects have been observed across a wide range of geometrically frustrated magnetic materials, possibly including Pr2Ir2O7 where a spontaneous Hall effect has been observed. Frustrated magnets are also famous for the emergence of topological defects. Here we explore how the interaction between these defects can be responsible for a rich diversity of out-of-equilibrium dynamics, dominated by topological bottlenecks and multiscale energy barriers. Our model is an extension of the spinice model on the pyrochlore lattice, where farther-neighbor spin interactions give rise to a nearest-neighbor coupling between topological defects. This coupling can be chosen to be "unnatural" or not, i.e., attractive or repulsive between defects carrying the same topological charge. After applying a field quench, our model supports, for example, long-lived magnetization plateaux, and allows for the metastability of a "fragmented" spin liquid, an unconventional phase of matter where long-range order co-exists with a spin liquid. Perhaps most strikingly, the attraction between same-sign charges produces clusters of these defects in equilibrium, whose stability is due to a combination of energy and topological barriers. These clusters may take the form of a "jellyfish" spin texture, centered on a hexagonal ring with branches of arbitrary length. The ring carries a clockwise or counterclockwise circular flow of magnetization. This emergent toroidal degrees of freedom provide a possibility for time-reversal symmetry breaking with potential relevance to the spontaneous Hall effect observed in Pr2Ir2O7 .

New routes to polymetallic clusters: fluoride-based tri-, deca-, and hexaicosametallic MnIII clusters and their magnetic properties.

PubMed

Jones, Leigh F; Rajaraman, Gopalan; Brockman, Jonathon; Murugesu, Muralee; Sanudo, E Carolina; Raftery, Jim; Teat, Simon J; Wernsdorfer, Wolfgang; Christou, George; Brechin, Euan K; Collison, David

2004-10-11

The syntheses, structures and magnetic properties of three new MnIII clusters, [Mn26O17(OH)8(OMe)4F10(bta)22(MeOH)14(H2O)2] (1), [Mn(0O6(OH)2(bta)8(py)8F8] (2) and [NHEt3]2[Mn3O(bta)6F3] (3), are reported (bta=anion of benzotriazole), thereby demonstrating the utility of MnF3 as a new synthon in Mn cluster chemistry. The "melt" reaction (100 degrees C) between MnF(3) and benzotriazole (btaH, C6H5N3) under an inert atmosphere, followed by dissolution in MeOH produces the cluster [Mn26O17(OH)8(OMe)4F10(bta)22(MeOH)14(H2O)2] (1) after two weeks. Complex 1 crystallizes in the triclinic space group P1, and consists of a complicated array of metal tetrahedra linked by mu3-O2- ions, mu3- and mu2-OH- ions, mu2-MeO- ions and mu2-bta- ligands. The "simpler" reaction between MnF3 and btaH in boiling MeOH (50 degrees C) also produces complex 1. If this reaction is repeated in the presence of pyridine, the decametallic complex [Mn10O6(OH)2(bta)8(py)8F8] (2) is produced. Complex 2 crystallizes in the triclinic space group P1 and consists of a "supertetrahedral" [Mn(III)10] core bridged by six mu3-O2- ions, two mu3-OH- ions, four mu2-F- ions and eight mu2-bta- ions. The replacement of pyridine by triethylamine in the same reaction scheme produces the trimetallic species [NHEt3]2[Mn3O(bta)6F3] (3). Complex 3 crystallises in the monoclinic space group P2(1)/c and has a structure analogous to that of the basic metal carboxylates of general formula [M3O(RCO2)6L3]0/+, which consists of an oxo-centred metal triangle with mu2-bta- ligands bridging each edge of the triangle and the fluoride ions acting as the terminal ligands. DC magnetic susceptibility measurements in the 300-1.8 K and 0.1-7 T ranges were investigated for all three complexes. For each, the value of chi(M)T decreases with decreasing temperatures; this indicates the presence of dominant antiferromagnetic exchange interactions in 1-3. For complex 1, the low-temperature value of chi(M)T is 10 cm(3) K mol(-1) and fitting of the magnetisation data gives S=4, g=2.0 and D=-0.90 cm(-1). For complex 2, the value of chi(M)T falls to a value of approximately 5.0 cm(3) K mol(-1) at 1.8 K, which is consistent with a small spin ground state. For the triangular complex 3, the best fit to the experimental chi(M)T versus T data was obtained for the following parameters: Ja = -5.01 cm(-1), Jb = +9.16 cm(-1) and g=2.00, resulting in an S=2 spin ground state. DFT calculations on 3, however, suggest an S=1 or S=0 ground state with J(a)=-2.95 cm(-1) and J(b)=-2.12 cm(-1). AC susceptibility measurements performed on 1 in the 1.8-4.00 K range show the presence of out-of-phase AC susceptibility signals, but no peaks. Low-temperature single-crystal studies performed on 1 on an array of micro-SQUIDS show the time- and temperature-dependent hysteresis loops indicative of single-molecule magnetism behaviour.

Magnetic nanostructures.

PubMed

Bennemann, K

2010-06-23

Characteristic results of magnetism in small particles, thin films and tunnel junctions are presented. As a consequence of the reduced atomic coordination in small clusters and thin films the electronic states and density of states are modified. Thus, magnetic moments and magnetization are affected. Generally, in clusters and thin films magnetic anisotropy plays a special role. In tunnel junctions the interplay of magnetism, spin currents and superconductivity are of particular interest. In ring-like mesoscopic systems Aharonov-Bohm-induced currents are studied. Results are given for single transition metal clusters, cluster ensembles, thin films, mesoscopic structures and tunnel systems. © 2010 IOP Publishing Ltd

Structural Changes Correlated with Magnetic Spin State Isomorphism in the S2 State of the Mn4CaO5 Cluster in the Oxygen-Evolving Complex of Photosystem II

PubMed Central

Chatterjee, Ruchira; Han, Guangye; Kern, Jan; Gul, Sheraz; Fuller, Franklin D.; Garachtchenko, Anna; Young, Iris; Weng, Tsu-Chien; Nordlund, Dennis; Alonso-Mori, Roberto; Bergmann, Uwe; Sokaras, Dimosthenis; Hatakeyama, Makoto; Yachandra, Vittal K.; Yano, Junko

2016-01-01

The Mn4CaO5 cluster in Photosystem II catalyzes the four-electron redox reaction of water oxidation in natural photosynthesis. This catalytic reaction cycles through four intermediate states (Si, i = 0 to 4), involving changes in the redox state of the four Mn atoms in the cluster. Recent studies suggest the presence and importance of isomorphous structures within the same redox/intermediate S-state. It is highly likely that geometric and electronic structural flexibility play a role in the catalytic mechanism. Among the catalytic intermediates that have been identified experimentally thus far, there is clear evidence of such isomorphism in the S2 state, with a high-spin (5/2) (HS) and a low spin (1/2) (LS) form, identified and characterized by their distinct electron paramagnetic resonance (EPR spectroscopy) signals. We studied these two S2 isomers with Mn extended X-ray absorption fine structure (EXAFS) and absorption and emission spectroscopy (XANES/XES) to characterize the structural and electronic structural properties. The geometric and electronic structure of the HS and LS S2 states are different as determined using Mn EXAFS and XANES/XES, respectively. The Mn K-edge XANES and XES for the HS form are different from the LS and indicate a slightly lower positive charge on the Mn atoms compared to the LS form. Based on the EXAFS results which are clearly different, we propose possible structural differences between the two spin states. Such structural and magnetic redox-isomers if present at room temperature, will likely play a role in the mechanism for water-exchange/oxidation in photosynthesis. PMID:28044099

Structural changes correlated with magnetic spin state isomorphism in the S 2 state of the Mn 4CaO 5 cluster in the oxygen-evolving complex of photosystem II

DOE PAGES

Chatterjee, Ruchira; Han, Guangye; Kern, Jan; ...

2016-05-09

The Mn 4CaO 5 cluster in photosystem II catalyzes the four-electron redox reaction of water oxidation in natural photosynthesis. This catalytic reaction cycles through four intermediate states (S i, i = 0 to 4), involving changes in the redox state of the four Mn atoms in the cluster. Recent studies suggest the presence and importance of isomorphous structures within the same redox/intermediate S-state. It is highly likely that geometric and electronic structural flexibility play a role in the catalytic mechanism. Among the catalytic intermediates that have been identified experimentally thus far, there is clear evidence of such isomorphism in themore » S2 state, with a high-spin (5/2) (HS) and a low spin (1/2) (LS) form, identified and characterized by their distinct electron paramagnetic resonance (EPR spectroscopy) signals. We studied these two S2 isomers with Mn extended X-ray absorption fine structure (EXAFS) and absorption and emission spectroscopy (XANES/XES) to characterize the structural and electronic structural properties. The geometric and electronic structure of the HS and LS S2 states are different as determined using Mn EXAFS and XANES/XES, respectively. The Mn K-edge XANES and XES for the HS form are different from the LS and indicate a slightly lower positive charge on the Mn atoms compared to the LS form. Based on the EXAFS results which are clearly different, we propose possible structural differences between the two spin states. As a result, such structural and magnetic redox-isomers if present at room temperature, will likely play a role in the mechanism for water-exchange/oxidation in photosynthesis.« less

Correlation between the size and the magnetic properties of Ag2+ clusters loaded on ceria surface and their catalytic performance in the total oxidation of propylene. EPR study

NASA Astrophysics Data System (ADS)

Hany, Sara; Skaf, Mira; Aouad, Samer; Gennequin, Cédric; Labaki, Madona; Abi-Aad, Edmond; Aboukaïs, Antoine

2018-03-01

Three different types of Ag2+ ions ("a", "b", and "c") have been identified and examined by electron paramagnetic resonance (EPR) on 10% wt Ag/CeO2 prepared by impregnation method. One of them, Ag2+(b), behaves differently than the two others, Ag2+(a) and Ag2+(c), under redox atmospheres. The fact that, in reducing conditions (vacuum, propylene, hydrogen, and carbon black), Ag2+(a) and Ag2+(c) species were more easily reduced than Ag2+(b) ones, could not explain the catalytic performance and stability of this latter species compared to the first ones in the reaction of total oxidation of propylene. The EPR technique evidenced that Ag2+(b) species form, upon propene oxidation, a cluster. This cluster is composed of two parallel electron spins (dimer) and three nuclear spins (trimer). It seems that before propylene oxidation, Ag2+(b) clusters were ferromagnetic. This ferromagnetic character of Ag2+(b) species may explain their better catalytic performance, in propylene oxidation, than those of Ag2+(a) and Ag2+(c) ones.

Electron interactions, spin-orbit coupling, intersite correlations in pyrochlore iridates: a comparison of single-site and cluster calculations

NASA Astrophysics Data System (ADS)

Wang, Runzhi; Go, Ara; Millis, Andrew

Pyrochlore iridates (R2 Ir2O7) are studied using density functional theory plus single-site and cluster dynamical mean-field theory (DFT+DMFT). The calculations include spin-orbit coupling. Significant differences between the single-site and cluster calculations are found. The single-site approximation fails to account for the properties of the paramagnetic insulator phase, in particular predicting a larger gap than found in experiments, while cluster calculations yield gaps consistent with transport data. A ground-state phase diagram is computed. Paramagnetic metal, metallic all-in/all-out (AIAO) and insulating AIAO phases are found. Tilted Weyl cones are observed in the AIAO metallic phase for a relatively wide range of interaction strength. Our paramagnetic calculations predict almost identical behaviors for the Y and Eu compound, conflicting with the strong material dependence reported in experiments. Inclusion of magnetic order restores the material difference. The physical origin of the difference is discussed. The results indicate that intersite effects, most likely of antiferromagnetic origin, play an important role in studying the physics of pyrochlore iridates. This work is supported by DOE-ER046169.

Hydrodynamical simulations of coupled and uncoupled quintessence models - II. Galaxy clusters

NASA Astrophysics Data System (ADS)

Carlesi, Edoardo; Knebe, Alexander; Lewis, Geraint F.; Yepes, Gustavo

2014-04-01

We study the z = 0 properties of clusters (and large groups) of galaxies within the context of interacting and non-interacting quintessence cosmological models, using a series of adiabatic SPH simulations. Initially, we examine the average properties of groups and clusters, quantifying their differences in ΛCold Dark Matter (ΛCDM), uncoupled Dark Energy (uDE) and coupled Dark Energy (cDE) cosmologies. In particular, we focus upon radial profiles of the gas density, temperature and pressure, and we also investigate how the standard hydrodynamic equilibrium hypothesis holds in quintessence cosmologies. While we are able to confirm previous results about the distribution of baryons, we also find that the main discrepancy (with differences up to 20 per cent) can be seen in cluster pressure profiles. We then switch attention to individual structures, mapping each halo in quintessence cosmology to its ΛCDM counterpart. We are able to identify a series of small correlations between the coupling in the dark sector and halo spin, triaxiality and virialization ratio. When looking at spin and virialization of dark matter haloes, we find a weak (5 per cent) but systematic deviation in fifth force scenarios from ΛCDM.

Discovery of Three New Millisecond Pulsars in Terzan 5

NASA Astrophysics Data System (ADS)

Cadelano, M.; Ransom, S. M.; Freire, P. C. C.; Ferraro, F. R.; Hessels, J. W. T.; Lanzoni, B.; Pallanca, C.; Stairs, I. H.

2018-03-01

We report on the discovery of three new millisecond pulsars (MSPs; namely J1748‑2446aj, J1748‑2446ak, and J1748‑2446al) in the inner regions of the dense stellar system Terzan 5. These pulsars have been discovered thanks to a method, alternative to the classical search routines, that exploited the large set of archival observations of Terzan 5 acquired with the Green Bank Telescope over five years (from 2010 to 2015). This technique allowed the analysis of stacked power spectra obtained by combining ∼206 hr of observation. J1748‑2446aj has a spin period of ∼2.96 ms, J1748‑2446ak of ∼1.89 ms (thus it is the fourth fastest pulsar in the cluster) and J1748‑2446al of ∼5.95 ms. All three MSPs are isolated, and currently we have timing solutions only for J1748‑2446aj and J1748‑2446ak. For these two systems, we evaluated the contribution to the measured spin-down rate of the acceleration due to the cluster potential field, thus estimating the intrinsic spin-down rates, which are in agreement with those typically measured for MSPs in globular clusters (GCs). Our results increase the number of pulsars known in Terzan 5 to 37, which now hosts 25% of the entire pulsar population identified, so far, in GCs.

Combining the spin-separated exact two-component relativistic Hamiltonian with the equation-of-motion coupled-cluster method for the treatment of spin-orbit splittings of light and heavy elements.

PubMed

Cao, Zhanli; Li, Zhendong; Wang, Fan; Liu, Wenjian

2017-02-01

The spin-separated exact two-component (X2C) relativistic Hamiltonian [sf-X2C+so-DKHn, J. Chem. Phys., 2012, 137, 154114] is combined with the equation-of-motion coupled-cluster method with singles and doubles (EOM-CCSD) for the treatment of spin-orbit splittings of open-shell molecular systems. Scalar relativistic effects are treated to infinite order from the outset via the spin-free part of the X2C Hamiltonian (sf-X2C), whereas the spin-orbit couplings (SOC) are handled at the CC level via the first-order Douglas-Kroll-Hess (DKH) type of spin-orbit operator (so-DKH1). Since the exponential of single excitations, i.e., exp(T 1 ), introduces sufficient spin orbital relaxations, the inclusion of SOC at the CC level is essentially the same in accuracy as the inclusion of SOC from the outset in terms of the two-component spinors determined variationally by the sf-X2C+so-DKH1 Hamiltonian, but is computationally more efficient. Therefore, such an approach (denoted as sf-X2C-EOM-CCSD(SOC)) can achieve uniform accuracy for the spin-orbit splittings of both light and heavy elements. For light elements, the treatment of SOC can even be postponed until the EOM step (denoted as sf-X2C-EOM(SOC)-CCSD), so as to further reduce the computational cost. To reveal the efficacy of sf-X2C-EOM-CCSD(SOC) and sf-X2C-EOM(SOC)-CCSD, the spin-orbit splittings of the 2 Π states of monohydrides up to the sixth row of the periodic table are investigated. The results show that sf-X2C-EOM-CCSD(SOC) predicts very accurate results (within 5%) for elements up to the fifth row, whereas sf-X2C-EOM(SOC)-CCSD is useful only for light elements (up to the third row but with some exceptions). For comparison, the sf-X2C-S-TD-DFT-SOC approach [spin-adapted open-shell time-dependent density functional theory, Mol. Phys., 2013, 111, 3741] is applied to the same systems. The overall accuracy (1-10%) is satisfactory.

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

Pei, Dr. Yong; Shao, Nan; Li, Prof. Hui

Using ab initio methods, we investigate the structural evolution of a family of gold-sulfide cluster anions (Au{sub m}S{sub n}{sup -}). We show that this family of clusters exhibits simple size-evolution rules and novel hollow polyhedron structures. The highly stable Au{sub m}S{sub n}{sup -} species such as Au{sub 6}S{sub 4}{sup -}, Au{sub 9}S{sub 5}{sup -}, Au{sub 9}S{sub 6}{sup -}, Au{sub 10}S{sub 6}{sup -}, Au{sub 11}S{sub 6}{sup -}, Au{sub 12}S{sub 8}{sup -}, and Au{sub 13}S{sub 8}{sup -} detected in the recent ion mobility mass spectrometry experiment of Au{sub 25}(SCH{sub 2}CH{sub 2}Ph){sub 18} (Angel et al. ACS Nano2010, 4, 4691) are found tomore » possess either quasi-tetrahedron, pyramidal, quasi-triangular prism, or quasi-cuboctahedron structures. The formation of these polyhedron structures are attributed to the high stability of the S-Au-S structural unit. A unique 'edge-to-face' growth mechanism is proposed to understand the structural evolution of the small Au{sub m}S{sub n}{sup -} cluster. A 3:2 ratio rule of Au/S is suggested for the formation of a hollow polyhedron structure among small-sized Au{sub m}S{sub m} clusters.« less

The correlation of initial radiographic characteristics of distal radius fractures and injuries of the triangular fibrocartilage complex.

PubMed

Kasapinova, K; Kamiloski, V

2016-06-01

Our purpose was to determine the correlation of initial radiographic parameters of a distal radius fracture with an injury of the triangular fibrocartilage complex. In a prospective study, 85 patients with surgically treated distal radius fractures were included. Wrist arthroscopy was used to identify and classify triangular fibrocartilage complex lesions. The initial radial length and angulation, dorsal angulation, ulnar variance and distal radioulnar distance were measured. Wrist arthroscopy identified a triangular fibrocartilage complex lesion in 45 patients. Statistical analysis did not identify a correlation with any single radiographic parameter of the distal radius fractures with the associated triangular fibrocartilage complex injuries. The initial radiograph of a distal radius fracture does not predict a triangular fibrocartilage complex injury. III. © The Author(s) 2016.

Electron spin relaxation enhancement measurements of interspin distances in human, porcine, and Rhodobacter electron transfer flavoprotein ubiquinone oxidoreductase (ETF QO)

NASA Astrophysics Data System (ADS)

Fielding, Alistair J.; Usselman, Robert J.; Watmough, Nicholas; Simkovic, Martin; Frerman, Frank E.; Eaton, Gareth R.; Eaton, Sandra S.

2008-02-01

Electron transfer flavoprotein-ubiquinone oxidoreductase (ETF-QO) is a membrane-bound electron transfer protein that links primary flavoprotein dehydrogenases with the main respiratory chain. Human, porcine, and Rhodobacter sphaeroides ETF-QO each contain a single [4Fe-4S] 2+,1+ cluster and one equivalent of FAD, which are diamagnetic in the isolated enzyme and become paramagnetic on reduction with the enzymatic electron donor or with dithionite. The anionic flavin semiquinone can be reduced further to diamagnetic hydroquinone. The redox potentials for the three redox couples are so similar that it is not possible to poise the proteins in a state where both the [4Fe-4S] + cluster and the flavoquinone are fully in the paramagnetic form. Inversion recovery was used to measure the electron spin-lattice relaxation rates for the [4Fe-4S] + between 8 and 18 K and for semiquinone between 25 and 65 K. At higher temperatures the spin-lattice relaxation rates for the [4Fe-4S] + were calculated from the temperature-dependent contributions to the continuous wave linewidths. Although mixtures of the redox states are present, it was possible to analyze the enhancement of the electron spin relaxation of the FAD semiquinone signal due to dipolar interaction with the more rapidly relaxing [4Fe-4S] + and obtain point-dipole interspin distances of 18.6 ± 1 Å for the three proteins. The point-dipole distances are within experimental uncertainty of the value calculated based on the crystal structure of porcine ETF-QO when spin delocalization is taken into account. The results demonstrate that electron spin relaxation enhancement can be used to measure distances in redox poised proteins even when several redox states are present.

Electron Spin Relaxation Enhancement Measurements of Interspin Distances in Human, Porcine, and Rhodobacter Electron Transfer Flavoprotein-ubiquinone Oxidoreductase (ETF-QO)

PubMed Central

Fielding, Alistair J.; Usselman, Robert J.; Watmough, Nicholas; Simkovic, Martin; Frerman, Frank E.; Eaton, Gareth R.; Eaton, Sandra S.

2008-01-01

Electron transfer flavoprotein-ubiquinone oxidoreductase (ETF-QO) is a membrane-bound electron transfer protein that links primary flavoprotein dehydrogenases with the main respiratory chain. Human, porcine, and Rhodobacter sphaeroides ETF-QO each contain a single [4Fe-4S]2+,1+ cluster and one equivalent of FAD, which are diamagnetic in the isolated enzyme and become paramagnetic on reduction with the enzymatic electron donor or with dithionite. The anionic flavin semiquinone can be reduced further to diamagnetic hydroquinone. The redox potentials for the three redox couples are so similar that it is not possible to poise the proteins in a state where both the [4Fe-4S]+ cluster and the flavoquinone are fully in the paramagnetic form. Inversion recovery was used to measure the electron spin-lattice relaxation rates for the [4Fe-4S]+ between 8 and 18 K and for semiquinone between 25 and 65 K. At higher temperatures the spin-lattice relaxation rates for the [4Fe-4S]+ were calculated from the temperature-dependent contributions to the continuous wave linewidths. Although mixtures of the redox states are present, it was possible to analyze the enhancement of the electron spin relaxation of the FAD semiquinone signal due to dipolar interaction with the more rapidly relaxing [4Fe-4S]+ and obtain point dipole interspin distances of 18.6 ± 1 Å for the three proteins. The point-dipole distances are within experimental uncertainty of the value calculated based on the crystal structure of porcine ETF-QO when spin delocalization is taken into account. The results demonstrate that electron spin relaxation enhancement can be used to measure distances in redox poised proteins even when several redox states are present. PMID:18037314

Electron spin relaxation enhancement measurements of interspin distances in human, porcine, and Rhodobacter electron transfer flavoprotein-ubiquinone oxidoreductase (ETF-QO).

PubMed

Fielding, Alistair J; Usselman, Robert J; Watmough, Nicholas; Simkovic, Martin; Frerman, Frank E; Eaton, Gareth R; Eaton, Sandra S

2008-02-01

Electron transfer flavoprotein-ubiquinone oxidoreductase (ETF-QO) is a membrane-bound electron transfer protein that links primary flavoprotein dehydrogenases with the main respiratory chain. Human, porcine, and Rhodobacter sphaeroides ETF-QO each contain a single [4Fe-4S](2+,1+) cluster and one equivalent of FAD, which are diamagnetic in the isolated enzyme and become paramagnetic on reduction with the enzymatic electron donor or with dithionite. The anionic flavin semiquinone can be reduced further to diamagnetic hydroquinone. The redox potentials for the three redox couples are so similar that it is not possible to poise the proteins in a state where both the [4Fe-4S](+) cluster and the flavoquinone are fully in the paramagnetic form. Inversion recovery was used to measure the electron spin-lattice relaxation rates for the [4Fe-4S](+) between 8 and 18K and for semiquinone between 25 and 65K. At higher temperatures the spin-lattice relaxation rates for the [4Fe-4S](+) were calculated from the temperature-dependent contributions to the continuous wave linewidths. Although mixtures of the redox states are present, it was possible to analyze the enhancement of the electron spin relaxation of the FAD semiquinone signal due to dipolar interaction with the more rapidly relaxing [4Fe-4S](+) and obtain point-dipole interspin distances of 18.6+/-1A for the three proteins. The point-dipole distances are within experimental uncertainty of the value calculated based on the crystal structure of porcine ETF-QO when spin delocalization is taken into account. The results demonstrate that electron spin relaxation enhancement can be used to measure distances in redox poised proteins even when several redox states are present.

Tidal Disruptions Due to Stellar Mass Black Hole Binaries: Modifying the Spin Magnitudes and Directions of LIGO Sources

NASA Astrophysics Data System (ADS)

Lopez, Martin; Batta, Aldo; Ramírez-Ruiz, Enrico

2018-01-01

Globular clusters have about a thousand times denser stellar environments than our Milky Way. This crowded setting leads to many interactions between inhabitants of the cluster and the formation of a whole myriad of exotic objects. One such object is a binary system that forms which is composed of two stellar mass black holes (BHs). Due to the recent detection of gravitational waves (GWs), we know that some of these BH binaries (BHBs) are able to merge. Upon coalescence, BHBs produce GW signals that can be measured by the Laser Interferometer Gravitational-Wave Observatory (LIGO) group on Earth. Spin is one such parameter that LIGO can estimate from the type of signals they observe and as such can be used to constrain their production site. After these BHBs are assembled in dense stellar systems they can continue to interact with other members, either through tidal interactions or physical collisions. When a BHB tidally disrupts a star, a significant fraction of the debris can be accreted by the binary, effectively altering the spin of the BH members. Therefore, although a dynamically formed BHB will initially have low randomly aligned spins, through these types of interactions their birth spins can be significantly altered both in direction and magnitude. We have used a Lagrangian 3D Smoothed Particle Hydrodynamics (SPH) code GADGET-3 to simulate these interactions. Our results allow us to understand whether accretion from a tidal disruption event can significantly alter the birth properties of dynamically assembled BHBs such as spin, mass, and orbital attributes. The implications of these results will help us constrain the properties of BHBs in dense stellar systems in anticipation of an exciting decade ahead of us.

Hesitant triangular fuzzy information aggregation operators based on Bonferroni means and their application to multiple attribute decision making.

PubMed

Wang, Chunyong; Li, Qingguo; Zhou, Xiaoqiang; Yang, Tian

2014-01-01

We investigate the multiple attribute decision-making (MADM) problems with hesitant triangular fuzzy information. Firstly, definition and some operational laws of hesitant triangular fuzzy elements are introduced. Then, we develop some hesitant triangular fuzzy aggregation operators based on Bonferroni means and discuss their basic properties. Some existing operators can be viewed as their special cases. Next, we apply the proposed operators to deal with multiple attribute decision-making problems under hesitant triangular fuzzy environment. Finally, an illustrative example is given to show the developed method and demonstrate its practicality and effectiveness.

Hesitant Triangular Fuzzy Information Aggregation Operators Based on Bonferroni Means and Their Application to Multiple Attribute Decision Making

PubMed Central

Zhou, Xiaoqiang; Yang, Tian

2014-01-01

We investigate the multiple attribute decision-making (MADM) problems with hesitant triangular fuzzy information. Firstly, definition and some operational laws of hesitant triangular fuzzy elements are introduced. Then, we develop some hesitant triangular fuzzy aggregation operators based on Bonferroni means and discuss their basic properties. Some existing operators can be viewed as their special cases. Next, we apply the proposed operators to deal with multiple attribute decision-making problems under hesitant triangular fuzzy environment. Finally, an illustrative example is given to show the developed method and demonstrate its practicality and effectiveness. PMID:25140338

Block voter model: Phase diagram and critical behavior

NASA Astrophysics Data System (ADS)

Sampaio-Filho, C. I. N.; Moreira, F. G. B.

2011-11-01

We introduce and study the block voter model with noise on two-dimensional square lattices using Monte Carlo simulations and finite-size scaling techniques. The model is defined by an outflow dynamics where a central set of NPCS spins, here denoted by persuasive cluster spins (PCS), tries to influence the opinion of their neighboring counterparts. We consider the collective behavior of the entire system with varying PCS size. When NPCS>2, the system exhibits an order-disorder phase transition at a critical noise parameter qc which is a monotonically increasing function of the size of the persuasive cluster. We conclude that a larger PCS has more power of persuasion, when compared to a smaller one. It also seems that the resulting critical behavior is Ising-like independent of the range of interaction.

Cluster-Glass Phase in Pyrochlore X Y Antiferromagnets with Quenched Disorder

NASA Astrophysics Data System (ADS)

Andrade, Eric C.; Hoyos, José A.; Rachel, Stephan; Vojta, Matthias

2018-03-01

We study the impact of quenched disorder (random exchange couplings or site dilution) on easy-plane pyrochlore antiferromagnets. In the clean system, order by disorder selects a magnetically ordered state from a classically degenerate manifold. In the presence of randomness, however, different orders can be chosen locally depending on details of the disorder configuration. Using a combination of analytical considerations and classical Monte Carlo simulations, we argue that any long-range-ordered magnetic state is destroyed beyond a critical level of randomness where the system breaks into magnetic domains due to random exchange anisotropies, becoming, therefore, a glass of spin clusters, in accordance with the available experimental data. These random anisotropies originate from off-diagonal exchange couplings in the microscopic Hamiltonian, establishing their relevance to other magnets with strong spin-orbit coupling.

Nanoscale cluster dynamics in the martensitic phase of Ni-Mn-Sn shape-memory alloys

NASA Astrophysics Data System (ADS)

Hoch, Michael; Yuan, Shaojie; Kuhns, Phillip; Reyes, Arneil; Brooks, James; Phelan, Daniel; Srivastava, Vijay; James, Richard; Leighton, Chris

2015-03-01

The martensitic phases of Ni-Mn-Sn magnetic shape memory alloys exhibit interesting low temperature magnetic properties, including intrinsic superparamagnetism and exchange bias effects, which have previously been rationalized in terms of spin clusters. We show here that spin-echo NMR, involving 55Mn hyperfine fields, permits ferromagnetic and antiferromagnetic nanoregions to be directly identified in these materials and yields estimates of their size distributions. Nuclear relaxation rate measurements, made as a function of temperature, provide information on both the dynamics and on the electronic structure of the nanoregions. The relaxation rates are analyzed using a combination of Redfield and Korringa mechanisms, the Korringa procedure providing information on the density of states at the Fermi level. Results will be presented for a number of these alloys. DMR-1309463.

Series of Reciprocal Triangular Numbers

ERIC Educational Resources Information Center

Bruckman, Paul; Dence, Joseph B.; Dence, Thomas P.; Young, Justin

2013-01-01

Reciprocal triangular numbers have appeared in series since the very first infinite series were summed. Here we attack a number of subseries of the reciprocal triangular numbers by methodically expressing them as integrals.

A Generalization of the Formula for the Triangular Number of the Sum and Product of Natural Numbers

ERIC Educational Resources Information Center

Asiru, M. A.

2008-01-01

This note generalizes the formula for the triangular number of the sum and product of two natural numbers to similar results for the triangular number of the sum and product of "r" natural numbers. The formula is applied to derive formula for the sum of an odd and an even number of consecutive triangular numbers.

Coexistence of Antiferromagnetic and Spin Cluster Glass Order in the Magnetoelectric Relaxor Multiferroic PbFe0.5Nb0.5O3

NASA Astrophysics Data System (ADS)

Kleemann, W.; Shvartsman, V. V.; Borisov, P.; Kania, A.

2010-12-01

The coexistence of cluster glass with long-range antiferromagnetic order in the relaxor ferroelectric PbFe0.5Nb0.5O3 is elucidated. While the transition at TN=153K on the infinite antiferromagnetic cluster induces 3m symmetry with large EH2 magnetoelectric response, the disconnected subspace of isolated Fe3+ ions and finite clusters accommodates the cluster glass below Tg=10.6K with field-induced m' symmetry and EH-type magnetoelectric response. Critical slowing-down, memory and rejuvenation after aging, occurrence of a de Almeida-Thouless phase line, and stretched exponential relaxation of remanence corroborate the glass nature.

Competition between surface chemisorption and cage formation in Fe12O12 clusters

NASA Astrophysics Data System (ADS)

Gutsev, G. L.; Weatherford, C. A.; Jena, P.; Johnson, E.; Ramachandran, B. R.

2013-01-01

The electronic and geometrical structures of the clusters composed of 12 iron and 12 oxygen atoms are obtained using all-electron density functional theory. It is found that the states with geometrical structures corresponding to oxygen chemisorbed on the ground-state Fe12 cluster surface (Fe12O12) are close in total energy to the states whose geometrical configurations are hollow cages (FeO)12. The lowest total energy state is the ferrimagnetic triplet state of Fe12O12. A ferrimagnetic nonet state of (FeO)12 is only marginally higher in total energy. The clusters are rich in nearly degenerate isomers. Oxygen adsorption dramatically quenches the spin of Fe12 clusters.

Quantum spin liquid signatures in Kitaev-like frustrated magnets

NASA Astrophysics Data System (ADS)

Gohlke, Matthias; Wachtel, Gideon; Yamaji, Youhei; Pollmann, Frank; Kim, Yong Baek

2018-02-01

Motivated by recent experiments on α -RuCl3 , we investigate a possible quantum spin liquid ground state of the honeycomb-lattice spin model with bond-dependent interactions. We consider the K -Γ model, where K and Γ represent the Kitaev and symmetric-anisotropic interactions between spin-1/2 moments on the honeycomb lattice. Using the infinite density matrix renormalization group, we provide compelling evidence for the existence of quantum spin liquid phases in an extended region of the phase diagram. In particular, we use transfer-matrix spectra to show the evolution of two-particle excitations with well-defined two-dimensional dispersion, which is a strong signature of a quantum spin liquid. These results are compared with predictions from Majorana mean-field theory and used to infer the quasiparticle excitation spectra. Further, we compute the dynamical structure factor using finite-size cluster computations and show that the results resemble the scattering continuum seen in neutron-scattering experiments on α -RuCl3 . We discuss these results in light of recent and future experiments.

Giant spin Hall effect in graphene grown by chemical vapour deposition

NASA Astrophysics Data System (ADS)

Balakrishnan, Jayakumar; Koon, Gavin Kok Wai; Avsar, Ahmet; Ho, Yuda; Lee, Jong Hak; Jaiswal, Manu; Baeck, Seung-Jae; Ahn, Jong-Hyun; Ferreira, Aires; Cazalilla, Miguel A.; Neto, Antonio H. Castro; Özyilmaz, Barbaros

2014-09-01

Advances in large-area graphene synthesis via chemical vapour deposition on metals like copper were instrumental in the demonstration of graphene-based novel, wafer-scale electronic circuits and proof-of-concept applications such as flexible touch panels. Here, we show that graphene grown by chemical vapour deposition on copper is equally promising for spintronics applications. In contrast to natural graphene, our experiments demonstrate that chemically synthesized graphene has a strong spin-orbit coupling as high as 20 meV giving rise to a giant spin Hall effect. The exceptionally large spin Hall angle ~0.2 provides an important step towards graphene-based spintronics devices within existing complementary metal-oxide-semiconductor technology. Our microscopic model shows that unavoidable residual copper adatom clusters act as local spin-orbit scatterers and, in the resonant scattering limit, induce transverse spin currents with enhanced skew-scattering contribution. Our findings are confirmed independently by introducing metallic adatoms-copper, silver and gold on exfoliated graphene samples.

Searching for a 4 α linear-chain structure in excited states of 16O with covariant density functional theory

NASA Astrophysics Data System (ADS)

Yao, J. M.; Itagaki, N.; Meng, J.

2014-11-01

A study of the 4 α linear-chain structure in high-lying collective excitation states of 16O with covariant density functional theory is presented. The low-spin states are obtained by configuration mixing of particle-number and angular-momentum projected quadrupole deformed mean-field states with the generator coordinate method. The high-spin states are determined by cranking calculations. These two calculations are based on the same energy density functional PC-PK1. We have found a rotational band at low spin with the dominant intrinsic configuration considered to be the one whereby 4 α clusters stay along a common axis. The strongly deformed rod shape also appears in the high-spin region with the angular momentum 13 ℏ to18 ℏ ; however, whether the state is a pure 4 α linear chain is less obvious than for the low-spin states.

Masses of constituent quarks confined in open bottom hadrons

NASA Astrophysics Data System (ADS)

Borka Jovanović, V.; Borka, D.; Jovanović, P.; Milošević, J.; Ignjatović, S. R.

2014-12-01

We apply color-spin and flavor-spin quark-quark interactions to the meson and baryon constituent quarks, and calculate constituent quark masses, as well as the coupling constants of these interactions. The main goal of this paper was to determine constituent quark masses from light and open bottom hadron masses, using the fitting method we have developed and clustering of hadron groups. We use color-spin Fermi-Breit (FB) and flavor-spin Glozman-Riska (GR) hyperfine interaction (HFI) to determine constituent quark masses (especially b quark mass). Another aim was to discern between the FB and GR HFI because our previous findings had indicated that both interactions were satisfactory. Our improved fitting procedure of constituent quark masses showed that on average color-spin (FB) HFI yields better fits. The method also shows the way how the constituent quark masses and the strength of the interaction constants appear in different hadron environments.

A general explanation on the correlation of dark matter halo spin with the large-scale environment

NASA Astrophysics Data System (ADS)

Wang, Peng; Kang, Xi

2017-06-01

Both simulations and observations have found that the spin of halo/galaxy is correlated with the large-scale environment, and particularly the spin of halo flips in filament. A consistent picture of halo spin evolution in different environments is still lacked. Using N-body simulation, we find that halo spin with its environment evolves continuously from sheet to cluster, and the flip of halo spin happens both in filament and nodes. The flip in filament can be explained by halo formation time and migrating time when its environment changes from sheet to filament. For low-mass haloes, they form first in sheets and migrate into filaments later, so their mass and spin growth inside filament are lower, and the original spin is still parallel to filament. For high-mass haloes, they migrate into filaments first, and most of their mass and spin growth are obtained in filaments, so the resulted spin is perpendicular to filament. Our results well explain the overall evolution of cosmic web in the cold dark matter model and can be tested using high-redshift data. The scenario can also be tested against alternative models of dark matter, such as warm/hot dark matter, where the structure formation will proceed in a different way.

Ligand Field Strength Mediates Electron Delocalization in Octahedral [((H)L)2Fe6(L')m](n+) Clusters.

PubMed

Hernández Sánchez, Raúl; Zheng, Shao-Liang; Betley, Theodore A

2015-09-02

To assess the impact of terminal ligand binding on a variety of cluster properties (redox delocalization, ground-state stabilization, and breadth of redox state accessibility), we prepared three electron-transfer series based on the hexanuclear iron cluster [((H)L)2Fe6(L')m](n+) in which the terminal ligand field strength was modulated from weak to strong (L' = DMF, MeCN, CN). The extent of intracore M-M interactions is gauged by M-M distances, spin ground state persistence, and preference for mixed-valence states as determined by electrochemical comproportionation constants. Coordination of DMF to the [((H)L)2Fe6] core leads to weaker Fe-Fe interactions, as manifested by the observation of ground states populated only at lower temperatures (<100 K) and by the greater evidence of valence trapping within the mixed-valence states. Comproportionation constants determined electrochemically (Kc = 10(4)-10(8)) indicate that the redox series exhibits electronic delocalization (class II-III), yet no intervalence charge transfer (IVCT) bands are observable in the near-IR spectra. Ligation of the stronger σ donor acetonitrile results in stabilization of spin ground states to higher temperatures (∼300 K) and a high degree of valence delocalization (Kc = 10(2)-10(8)) with observable IVCT bands. Finally, the anionic cyanide-bound series reveals the highest degree of valence delocalization with the most intense IVCT bands (Kc = 10(12)-10(20)) and spin ground state population beyond room temperature. Across the series, at a given formal oxidation level, the capping ligand on the hexairon cluster dictates the overall properties of the aggregate, modulating the redox delocalization and the persistence of the intracore coupling of the metal sites.

Construct validity of tests that measure kick performance for young soccer players based on cluster analysis: exploring the relationship between coaches rating and actual measures.

PubMed

Palucci Vieira, Luiz H; de Andrade, Vitor L; Aquino, Rodrigo L; Moraes, Renato; Barbieri, Fabio A; Cunha, Sérgio A; Bedo, Bruno L; Santiago, Paulo R

2017-12-01

The main aim of this study was to verify the relationship between the classification of coaches and actual performance in field tests that measure the kicking performance in young soccer players, using the K-means clustering technique. Twenty-three U-14 players performed 8 tests to measure their kicking performance. Four experienced coaches provided a rating for each player as follows: 1: poor; 2: below average; 3: average; 4: very good; 5: excellent as related to three parameters (i.e. accuracy, power and ability to put spin on the ball). The scores interval established from k-means cluster metric was useful to originating five groups of performance level, since ANOVA revealed significant differences between clusters generated (P<0.01). Accuracy seems to be moderately predicted by the penalty kick, free kick, kicking the ball rolling and Wall Volley Test (0.44≤r≤0.56), while the ability to put spin on the ball can be measured by the free kick and the corner kick tests (0.52≤r≤0.61). Body measurements, age and PHV did not systematically influence the performance. The Wall Volley Test seems to be a good predictor of other tests. Five tests showed reasonable construct validity and can be used to predict the accuracy (penalty kick, free kick, kicking a rolling ball and Wall Volley Test) and ability to put spin on the ball (free kick and corner kick tests) when kicking in soccer. In contrast, the goal kick, kicking the ball when airborne and the vertical kick tests exhibited low power of discrimination and using them should be viewed with caution.

Investigation on structure, electronic and magnetic properties of Cr doped (ZnO)12 clusters: First-principles calculations

NASA Astrophysics Data System (ADS)

Liu, Huan; Zhang, Jian-Min

2018-05-01

The structural, electronic, and magnetic properties of (ZnO)12 clusters doped with Cr atoms have been investigated by using spin-polarized first-principles calculations. The exohedral a3 isomer is favorable than endohedral a2 isomer. The isomer a1 and a5 respectively have the narrowest and biggest gap between highest unoccupied molecular orbital and the lowest unoccupied molecular orbital (HOMO-LUMO) of 0.473 and 1.291 eV among these five monodoped isomers. The magnetic moment may be related to the local environment around the Cr atom that the a2 isomer whose total magnetic moment is 6 μB while the other monodoped isomers which all isomers have nearly total magnetic moments 4 μB . For Cr-doped (ZnO)12 on a1 or a3 isomer, the DOS of spin-up channel cross the Fermi level EF showing a finite magnitude near the Fermi level which might be useful for half metallic character. For the bidoped cases, the exohedral isomers are found to be most favorable. Including all bipoed isomers of substitutional, exohedral and endohedral bidoped clusters, the total magnetic moment of the ferromagnetic (antiferromagnetic) state is 8 (0) μB and the HOMO-LUMO gap of antiferromagnetic state is slightly larger than that of ferromagnetic state. The magnetic coupling between the Cr atoms in bidoped configurations is mainly governed by the competition between direct Cr and Cr atoms antiferromagnetic interaction and the ferromagnetic interaction between two Cr atoms via O atom due to strong p-d hybridization. Most importantly, we show that the exohedral bidoped (ZnO)12 clusters favor the ferromagnetic state, which may have the future applications in spin-dependent magneto-optical and magneto-electrical devices.

Assessing the distinguishable cluster approximation based on the triple bond-breaking in the nitrogen molecule

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

Rishi, Varun; Perera, Ajith; Bartlett, Rodney J., E-mail: bartlett@qtp.ufl.edu

2016-03-28

Obtaining the correct potential energy curves for the dissociation of multiple bonds is a challenging problem for ab initio methods which are affected by the choice of a spin-restricted reference function. Coupled cluster (CC) methods such as CCSD (coupled cluster singles and doubles model) and CCSD(T) (CCSD + perturbative triples) correctly predict the geometry and properties at equilibrium but the process of bond dissociation, particularly when more than one bond is simultaneously broken, is much more complicated. New modifications of CC theory suggest that the deleterious role of the reference function can be diminished, provided a particular subset of termsmore » is retained in the CC equations. The Distinguishable Cluster (DC) approach of Kats and Manby [J. Chem. Phys. 139, 021102 (2013)], seemingly overcomes the deficiencies for some bond-dissociation problems and might be of use in quasi-degenerate situations in general. DC along with other approximate coupled cluster methods such as ACCD (approximate coupled cluster doubles), ACP-D45, ACP-D14, 2CC, and pCCSD(α, β) (all defined in text) falls under a category of methods that are basically obtained by the deletion of some quadratic terms in the double excitation amplitude equation for CCD/CCSD (coupled cluster doubles model/coupled cluster singles and doubles model). Here these approximate methods, particularly those based on the DC approach, are studied in detail for the nitrogen molecule bond-breaking. The N{sub 2} problem is further addressed with conventional single reference methods but based on spatial symmetry-broken restricted Hartree–Fock (HF) solutions to assess the use of these references for correlated calculations in the situation where CC methods using fully symmetry adapted SCF solutions fail. The distinguishable cluster method is generalized: 1) to different orbitals for different spins (unrestricted HF based DCD and DCSD), 2) by adding triples correction perturbatively (DCSD(T)) and iteratively (DCSDT-n), and 3) via an excited state approximation through the equation of motion (EOM) approach (EOM-DCD, EOM-DCSD). The EOM-CC method is used to identify lower-energy CC solutions to overcome singularities in the CC potential energy curves. It is also shown that UHF based CC and DC methods behave very similarly in bond-breaking of N{sub 2}, and that using spatially broken but spin preserving SCF references makes the CCSD solutions better than those for DCSD.« less

Nitrogen-vacancy-assisted magnetometry of paramagnetic centers in an individual diamond nanocrystal.

PubMed

Laraoui, Abdelghani; Hodges, Jonathan S; Meriles, Carlos A

2012-07-11

Semiconductor nanoparticles host a number of paramagnetic point defects and impurities, many of them adjacent to the surface, whose response to external stimuli could help probe the complex dynamics of the particle and its local, nanoscale environment. Here, we use optically detected magnetic resonance in a nitrogen-vacancy (NV) center within an individual diamond nanocrystal to investigate the composition and spin dynamics of the particle-hosted spin bath. For the present sample, a ∼45 nm diamond crystal, NV-assisted dark-spin spectroscopy reveals the presence of nitrogen donors and a second, yet-unidentified class of paramagnetic centers. Both groups share a common spin lifetime considerably shorter than that observed for the NV spin, suggesting some form of spatial clustering, possibly on the nanoparticle surface. Using double spin resonance and dynamical decoupling, we also demonstrate control of the combined NV center-spin bath dynamics and attain NV coherence lifetimes comparable to those reported for bulk, Type Ib samples. Extensions based on the experiments presented herein hold promise for applications in nanoscale magnetic sensing, biomedical labeling, and imaging.

MR morphology of triangular fibrocartilage complex: correlation with quantitative MR and biomechanical properties.

PubMed

Bae, Won C; Ruangchaijatuporn, Thumanoon; Chang, Eric Y; Biswas, Reni; Du, Jiang; Statum, Sheronda; Chung, Christine B

2016-04-01

To evaluate pathology of the triangular fibrocartilage complex (TFCC) using high-resolution morphologic magnetic resonance (MR) imaging, and compare with quantitative MR and biomechanical properties. Five cadaveric wrists (22-70 years) were imaged at 3 T using morphologic (proton density weighted spin echo, PD FS, and 3D spoiled gradient echo, 3D SPGR) and quantitative MR sequences to determine T2 and T1rho properties. In eight geographic regions, morphology of TFC disc and laminae were evaluated for pathology and quantitative MR values. Samples were disarticulated and biomechanical indentation testing was performed on the distal surface of the TFC disc. On morphologic PD SE images, TFC disc pathology included degeneration and tears, while that of the laminae included degeneration, degeneration with superimposed tear, mucinous transformation, and globular calcification. Punctate calcifications were highly visible on 3D SPGR images and found only in pathologic regions. Disc pathology occurred more frequently in proximal regions of the disc than distal regions. Quantitative MR values were lowest in normal samples, and generally higher in pathologic regions. Biomechanical testing demonstrated an inverse relationship, with indentation modulus being high in normal regions with low MR values. The laminae studied were mostly pathologic, and additional normal samples are needed to discern quantitative changes. These results show technical feasibility of morphologic MR, quantitative MR, and biomechanical techniques to characterize pathology of the TFCC. Quantitative MRI may be a suitable surrogate marker of soft tissue mechanical properties, and a useful adjunct to conventional morphologic MR techniques.

Zero-field random-field effect in diluted triangular lattice antiferromagnet CuFe1-xAlxO2

NASA Astrophysics Data System (ADS)

Nakajima, T.; Mitsuda, S.; Kitagawa, K.; Terada, N.; Komiya, T.; Noda, Y.

2007-04-01

We performed neutron scattering experiments on a diluted triangular lattice antiferromagnet (TLA), CuFe1-xAlxO2 with x = 0.10. The detailed analysis of the scattering profiles revealed that the scattering function of magnetic reflection is described as the sum of a Lorentzian term and a Lorentzian-squared term with anisotropic width. The Lorentzian-squared term dominating at low temperature is indicative of the domain state in the prototypical random-field Ising model. Taking account of the sinusoidally amplitude-modulated magnetic structure with incommensurate wavenumber in CuFe1-xAlxO2 with x = 0.10, we conclude that the effective random field arises even at zero field, owing to the combination of site-random magnetic vacancies and the sinusoidal structure that is regarded as a partially disordered (PD) structure in a wide sense, as reported in the typical three-sublattice PD phase of a diluted Ising TLA, CsCo0.83Mg0.17Br3 (van Duijn et al 2004 Phys. Rev. Lett. 92 077202). While the previous study revealed the existence of a domain state in CsCo0.83Mg0.17Br3 by detecting magnetic reflections specific to the spin configuration near the domain walls, our present study revealed the existence of a domain state in CuFe1-xAlxO2 (x = 0.10) by determination of the functional form of the scattering function.

Thermodynamic States of the Mixed Spin 1/2 and Spin 1 Hexagonal Nanowire System Obtained from a Seven-Site Cluster Within an Improved Mean Field Approximation

NASA Astrophysics Data System (ADS)

Mendes, R. G. B.; Barreto, F. C. Sá; Santos, J. P.

2018-04-01

The mean field approximation results in the mixedspin 1/2 Ising model and spin 1 Blume-Capel model, in the hexagonal nanowire system, are obtained from the Bogoliubov inequality. The Gibbs free energy, magnetization, and critical frontiers are obtained. Besides the stable branches of the order parameters, we obtain the metastable and unstable parts of these curves and also find phase transitions of the metastable branches of the order parameters. The classification of the stable, metastable, and unstable states is made by comparing the free energy values of these states.

Isentropic calculation for thermodynamic properties of polarized liquid 3He by considering the effect of spin-dependent correlation function

NASA Astrophysics Data System (ADS)

Bordbar, G. H.; Hosseini, S.; Poostforush, A.

2017-05-01

Correlations in quantum fluids such as liquid 3He continue to be of high interest to scientists. Based on this prospect, the present work is devoted to study the effects of spin-spin correlation function on the thermodynamic properties of polarized liquid 3He such as pressure, velocity of sound, adiabatic index and adiabatic compressibility along different isentropic paths, using the Lennard-Jones potential and employing the variational approach based on cluster expansion of the energy functional. The inclusion of this correlation improves our previous calculations and leads to good agreements with experimental results.

Electron Spin Relaxation and Biochemical Characterization of the Hydrogenase Maturase HydF: Insights into [2Fe-2S] and [4Fe-4S] Cluster Communication and Hydrogenase Activation.

PubMed

Shepard, Eric M; Byer, Amanda S; Aggarwal, Priyanka; Betz, Jeremiah N; Scott, Anna G; Shisler, Krista A; Usselman, Robert J; Eaton, Gareth R; Eaton, Sandra S; Broderick, Joan B

2017-06-27

Nature utilizes [FeFe]-hydrogenase enzymes to catalyze the interconversion between H 2 and protons and electrons. Catalysis occurs at the H-cluster, a carbon monoxide-, cyanide-, and dithiomethylamine-coordinated 2Fe subcluster bridged via a cysteine to a [4Fe-4S] cluster. Biosynthesis of this unique metallocofactor is accomplished by three maturase enzymes denoted HydE, HydF, and HydG. HydE and HydG belong to the radical S-adenosylmethionine superfamily of enzymes and synthesize the nonprotein ligands of the H-cluster. These enzymes interact with HydF, a GTPase that acts as a scaffold or carrier protein during 2Fe subcluster assembly. Prior characterization of HydF demonstrated the protein exists in both dimeric and tetrameric states and coordinates both [4Fe-4S] 2+/+ and [2Fe-2S] 2+/+ clusters [Shepard, E. M., Byer, A. S., Betz, J. N., Peters, J. W., and Broderick, J. B. (2016) Biochemistry 55, 3514-3527]. Herein, electron paramagnetic resonance (EPR) is utilized to characterize the [2Fe-2S] + and [4Fe-4S] + clusters bound to HydF. Examination of spin relaxation times using pulsed EPR in HydF samples exhibiting both [4Fe-4S] + and [2Fe-2S] + cluster EPR signals supports a model in which the two cluster types either are bound to widely separated sites on HydF or are not simultaneously bound to a single HydF species. Gel filtration chromatographic analyses of HydF spectroscopic samples strongly suggest the [2Fe-2S] + and [4Fe-4S] + clusters are coordinated to the dimeric form of the protein. Lastly, we examined the 2Fe subcluster-loaded form of HydF and showed the dimeric state is responsible for [FeFe]-hydrogenase activation. Together, the results indicate a specific role for the HydF dimer in the H-cluster biosynthesis pathway.

Isolation and characterization of the small subunit of the uptake hydrogenase from the cyanobacterium Nostoc punctiforme.

PubMed

Raleiras, Patrícia; Kellers, Petra; Lindblad, Peter; Styring, Stenbjörn; Magnuson, Ann

2013-06-21

In nitrogen-fixing cyanobacteria, hydrogen evolution is associated with hydrogenases and nitrogenase, making these enzymes interesting targets for genetic engineering aimed at increased hydrogen production. Nostoc punctiforme ATCC 29133 is a filamentous cyanobacterium that expresses the uptake hydrogenase HupSL in heterocysts under nitrogen-fixing conditions. Little is known about the structural and biophysical properties of HupSL. The small subunit, HupS, has been postulated to contain three iron-sulfur clusters, but the details regarding their nature have been unclear due to unusual cluster binding motifs in the amino acid sequence. We now report the cloning and heterologous expression of Nostoc punctiforme HupS as a fusion protein, f-HupS. We have characterized the anaerobically purified protein by UV-visible and EPR spectroscopies. Our results show that f-HupS contains three iron-sulfur clusters. UV-visible absorption of f-HupS has bands ∼340 and 420 nm, typical for iron-sulfur clusters. The EPR spectrum of the oxidized f-HupS shows a narrow g = 2.023 resonance, characteristic of a low-spin (S = ½) [3Fe-4S] cluster. The reduced f-HupS presents complex EPR spectra with overlapping resonances centered on g = 1.94, g = 1.91, and g = 1.88, typical of low-spin (S = ½) [4Fe-4S] clusters. Analysis of the spectroscopic data allowed us to distinguish between two species attributable to two distinct [4Fe-4S] clusters, in addition to the [3Fe-4S] cluster. This indicates that f-HupS binds [4Fe-4S] clusters despite the presence of unusual coordinating amino acids. Furthermore, our expression and purification of what seems to be an intact HupS protein allows future studies on the significance of ligand nature on redox properties of the iron-sulfur clusters of HupS.

Electron Spin Relaxation and Biochemical Characterization of the Hydrogenase Maturase HydF: Insights into [2Fe-2S] and [4Fe-4S] Cluster Communication and Hydrogenase Activation

PubMed Central

2017-01-01

Nature utilizes [FeFe]-hydrogenase enzymes to catalyze the interconversion between H2 and protons and electrons. Catalysis occurs at the H-cluster, a carbon monoxide-, cyanide-, and dithiomethylamine-coordinated 2Fe subcluster bridged via a cysteine to a [4Fe-4S] cluster. Biosynthesis of this unique metallocofactor is accomplished by three maturase enzymes denoted HydE, HydF, and HydG. HydE and HydG belong to the radical S-adenosylmethionine superfamily of enzymes and synthesize the nonprotein ligands of the H-cluster. These enzymes interact with HydF, a GTPase that acts as a scaffold or carrier protein during 2Fe subcluster assembly. Prior characterization of HydF demonstrated the protein exists in both dimeric and tetrameric states and coordinates both [4Fe-4S]2+/+ and [2Fe-2S]2+/+ clusters [Shepard, E. M., Byer, A. S., Betz, J. N., Peters, J. W., and Broderick, J. B. (2016) Biochemistry 55, 3514–3527]. Herein, electron paramagnetic resonance (EPR) is utilized to characterize the [2Fe-2S]+ and [4Fe-4S]+ clusters bound to HydF. Examination of spin relaxation times using pulsed EPR in HydF samples exhibiting both [4Fe-4S]+ and [2Fe-2S]+ cluster EPR signals supports a model in which the two cluster types either are bound to widely separated sites on HydF or are not simultaneously bound to a single HydF species. Gel filtration chromatographic analyses of HydF spectroscopic samples strongly suggest the [2Fe-2S]+ and [4Fe-4S]+ clusters are coordinated to the dimeric form of the protein. Lastly, we examined the 2Fe subcluster-loaded form of HydF and showed the dimeric state is responsible for [FeFe]-hydrogenase activation. Together, the results indicate a specific role for the HydF dimer in the H-cluster biosynthesis pathway. PMID:28525271

Magnetic field dependence of electronic properties of MoS2 quantum dots with different edges

NASA Astrophysics Data System (ADS)

Chen, Qiao; Li, L. L.; Peeters, F. M.

2018-02-01

Using the tight-binding approach, we investigate the energy spectrum of square, triangular, and hexagonal MoS2 quantum dots (QDs) in the presence of a perpendicular magnetic field. Novel edge states emerge in MoS2 QDs, which are distributed over the whole edge which we call ring states. The ring states are robust in the presence of spin-orbit coupling (SOC). The corresponding energy levels of the ring states oscillate as a function of the perpendicular magnetic field which are related to Aharonov-Bohm oscillations. Oscillations in the magnetic field dependence of the energy levels and the peaks in the magneto-optical spectrum emerge (disappear) as the ring states are formed (collapsed). The period and the amplitude of the oscillation decrease with the size of the MoS2 QDs.

Quantum many-body theory for electron spin decoherence in nanoscale nuclear spin baths.

PubMed

Yang, Wen; Ma, Wen-Long; Liu, Ren-Bao

2017-01-01

Decoherence of electron spins in nanoscale systems is important to quantum technologies such as quantum information processing and magnetometry. It is also an ideal model problem for studying the crossover between quantum and classical phenomena. At low temperatures or in light-element materials where the spin-orbit coupling is weak, the phonon scattering in nanostructures is less important and the fluctuations of nuclear spins become the dominant decoherence mechanism for electron spins. Since the 1950s, semi-classical noise theories have been developed for understanding electron spin decoherence. In spin-based solid-state quantum technologies, the relevant systems are in the nanometer scale and nuclear spin baths are quantum objects which require a quantum description. Recently, quantum pictures have been established to understand the decoherence and quantum many-body theories have been developed to quantitatively describe this phenomenon. Anomalous quantum effects have been predicted and some have been experimentally confirmed. A systematically truncated cluster-correlation expansion theory has been developed to account for the many-body correlations in nanoscale nuclear spin baths that are built up during electron spin decoherence. The theory has successfully predicted and explained a number of experimental results in a wide range of physical systems. In this review, we will cover this recent progress. The limitations of the present quantum many-body theories and possible directions for future development will also be discussed.

Mathematical model of parking space unit for triangular parking area

NASA Astrophysics Data System (ADS)

Syahrini, Intan; Sundari, Teti; Iskandar, Taufiq; Halfiani, Vera; Munzir, Said; Ramli, Marwan

2018-01-01

Parking space unit (PSU) is an effective measure for the area size of a vehicle, including the free space and the width of the door opening of the vehicle (car). This article discusses a mathematical model for parking space of vehicles in triangular shape area. An optimization model for triangular parking lot is developed. Integer Linear Programming (ILP) method is used to determine the maximum number of the PSU. The triangular parking lot is in isosceles and equilateral triangles shape and implements four possible rows and five possible angles for each field. The vehicles which are considered are cars and motorcycles. The results show that the isosceles triangular parking area has 218 units of optimal PSU, which are 84 units of PSU for cars and 134 units of PSU for motorcycles. Equilateral triangular parking area has 688 units of optimal PSU, which are 175 units of PSU for cars and 513 units of PSU for motorcycles.

Theory for electron transfer from a mixed-valence dimer with paramagnetic sites to a mononuclear acceptor

NASA Astrophysics Data System (ADS)

Bominaar, E. L.; Achim, C.; Borshch, S. A.

1999-06-01

Polynuclear transition-metal complexes, such as Fe-S clusters, are the prosthetic groups in a large number of metalloproteins and serve as temporary electron storage units in a number of important redox-based biological processes. Polynuclearity distinguishes clusters from mononuclear centers and confers upon them unique properties, such as spin ordering and the presence of thermally accessible excited spin states in clusters with paramagnetic sites, and fractional valencies in clusters of the mixed-valence type. In an earlier study we presented an effective-mode (EM) analysis of electron transfer from a binuclear mixed-valence donor with paramagnetic sites to a mononuclear acceptor which revealed that the cluster-specific attributes have an important impact on the kinetics of long-range electron transfer. In the present study, the validity of these results is tested in the framework of more detailed theories which we have termed the multimode semiclassical (SC) model and the quantum-mechanical (QM) model. It is found that the qualitative trends in the rate constant are the same in all treatments and that the semiclassical models provide a good approximation of the more rigorous quantum-mechanical description of electron transfer under physiologically relevant conditions. In particular, the present results corroborate the importance of electron transfer via excited spin states in reactions with a low driving force and justify the use of semiclassical theory in cases in which the QM model is computationally too demanding. We consider cases in which either one or two donor sites of a dimer are electronically coupled to the acceptor. In the case of multiconnectivity, the rate constant for electron transfer from a valence-delocalized (class-III) donor is nonadditive with respect to transfer from individual metal sites of the donor and undergoes an order-of-magnitude change by reversing the sign of the intradimer metal-metal resonance parameter (β). In the case of single connectivity, the rate constant for electron transfer from a valence-localized (class-II) donor can readily be tuned over several orders of magnitude by introducing differences in the electronic potentials at the two metal sites of the donor. These results indicate that theories of cluster-based electron transfer, in order to be realistic, need to consider both intrinsic electronic structure and extrinsic interactions of the cluster with the protein environment.

An AB Initio Study of SbH_2 and BiH_2: the Renner Effect, Spin-Orbit Coupling, Local Mode Vibrations and Rovibronic Energy Level Clustering in SbH_2

NASA Astrophysics Data System (ADS)

Ostojic, Bojana; Schwerdtfeger, Peter; Bunker, Phil; Jensen, Per

2016-06-01

We present the results of ab initio calculations for the lower electronic states of the Group 15 (pnictogen) dihydrides, SbH_2 and BiH_2. For each of these molecules the two lowest electronic states become degenerate at linearity and are therefore subject to the Renner effect. Spin-orbit coupling is also strong in these two heavy-element containing molecules. For the lowest two electronic states of SbH_2, we construct the three dimensional potential energy surfaces and corresponding dipole moment and transition moment surfaces by multi-reference configuration interaction techniques. Including both the Renner effect and spin-orbit coupling, we calculate term values and simulate the rovibrational and rovibronic spectra of SbH_2. Excellent agreement is obtained with the results of matrix isolation infrared spectroscopic studies and with gas phase electronic spectroscopic studies in absorption [1,2]. For the heavier dihydride BiH_2 we calculate bending potential curves and the spin-orbit coupling constant for comparison. For SbH_2 we further study the local mode vibrational behavior and the formation of rovibronic energy level clusters in high angular momentum states. [1] X. Wang, P. F. Souter and L. Andrews, J. Phys. Chem. A 107, 4244-4249 (2003) [2] N. Basco and K. K. Lee, Spectroscopy Letters 1, 13-15 (1968)

Structural, energetic, and electronic trends in low-dimensional late-transition-metal systems

NASA Astrophysics Data System (ADS)

Hu, C. H.; Chizallet, C.; Toulhoat, H.; Raybaud, P.

2009-05-01

Using first-principles calculations, we present a comprehensive investigation of the structural trends of low dimensionality late 4d (from Tc to Ag) and 5d (from Re to Au) transition-metal systems including 13-atom clusters. Energetically favorable clusters not being reported previously are discovered by molecular-dynamics simulation based on the simulated annealing method. They allow a better agreement between experiments and theory for their magnetic properties. The structural periodic trend exhibits a nonmonotonic variation of the ratio of square to triangular facets for the two rows, with a maximum for Rh13 and Ir13 . By a comparative analysis of the relevant energetic and electronic properties performed on other metallic systems with reduced dimensionalities such as four-atom planar clusters, one-dimensional (1D) scales, double scales, 1D cylinders, monatomic films, two and seven layer slabs, we highlight that this periodic trend can be generalized. Hence, it appears that 1D-metallic nanocylinders or 1D-double nanoscales (with similar binding energies as TM13 ) also favor square facets for Rh and Ir. We finally propose an interpretation based on the evolution of the width of the valence band and of the Coulombic repulsions of the bonding basins.

Entangled quantum electronic wavefunctions of the Mn₄CaO₅ cluster in photosystem II.

PubMed

Kurashige, Yuki; Chan, Garnet Kin-Lic; Yanai, Takeshi

2013-08-01

It is a long-standing goal to understand the reaction mechanisms of catalytic metalloenzymes at an entangled many-electron level, but this is hampered by the exponential complexity of quantum mechanics. Here, by exploiting the special structure of physical quantum states and using the density matrix renormalization group, we compute near-exact many-electron wavefunctions of the Mn4CaO5 cluster of photosystem II, with more than 1 × 10(18) quantum degrees of freedom. This is the first treatment of photosystem II beyond the single-electron picture of density functional theory. Our calculations support recent modifications to the structure determined by X-ray crystallography. We further identify multiple low-lying energy surfaces associated with the structural distortion seen using X-ray crystallography, highlighting multistate reactivity in the chemistry of the cluster. Direct determination of Mn spin-projections from our wavefunctions suggests that current candidates that have been recently distinguished using parameterized spin models should be reassessed. Through entanglement maps, we reveal rich information contained in the wavefunctions on bonding changes in the cycle.

Lithium in lower-main-sequence stars of the Alpha Persei cluster

NASA Technical Reports Server (NTRS)

Balachandran, Suchitra; Lambert, David L.; Stauffer, John R.

1988-01-01

Lithium abundances are presented for main-sequence stars of spectral types F, G, and K in the young open cluster Alpha Per. For 46 cluster members, a correlation between Li abundance and projected rotational velocity v sin i is found: all of the Li-poor stars are slow rotators. Two explanations are proposed to account for the correlation: (1) that the Li depletion is introduced following a rapid spin-down phase experienced by young low-mass stars, and that this episode of Li depletion may be the dominant one determining the spread of Li abundances among young low-mass main-sequence stars, and (2) that star formation has occurred over a finite period such that the older stars have undergone a spin-down and depletion of Li by a means that may or may not depend on rotation. The Li abundance in the warm and rapidly rotating stars appears to be undepleted, as is predicted by recent models of pre-main-sequence stars. The depletion observed in the cool stars exceeds the level predicted by these models.

Presence of glassy state and large exchange bias in nanocrystalline BiFeO3

NASA Astrophysics Data System (ADS)

Srivastav, Simant Kumar; Johari, Anima; Patel, S. K. S.; Gajbhiye, N. S.

2017-11-01

We investigated the static and dynamic aspects of the magnetic properties for single phase nanocrystalline BiFeO3 with average crystallite size of 35 nm. The frequency dependence of the peak is observed in the real part of ac susceptibility χ‧ac vs T measurement and described well by the Vogel-Fulcher law as well as the power law. These analyses indicated the existence of cluster glass state with significant interaction among the spin clusters and results in cluster-glass like cooperative freezing at low temperature. The influence of temperature and magnetic field cooling on the exchange bias effect is investigated. A training effect is also observed. We have reported a significantly high ZFC & FC exchange bias of 200 Oe & 450 Oe at 300 K and 900 Oe & 2100 Oe at 5 K. The obtained results are interpreted in the framework of core-shell model, where the core of the BFO nanoparticles shows antiferromagnetic behavior and surrounded by CG-like ferromagnetic (FM) shell associated to uncompensated surface spins.

Clustering Effects on Dynamics in Ionomer Solutions: A Neutron Spin Echo Insight

NASA Astrophysics Data System (ADS)

Perahia, Dvora; Wijesinghe, Sidath; Senanayake, Manjula; Wickramasinghe, Anuradhi; Mohottalalage, Supun S.; Ohl, Michael

Ionizable blocks in ionomers associate into aggregates serving as physical cross-links and concurrently form transport pathways. The dynamics of ionomers underline their functionality. Incorporating small numbers of ionic groups into polymers significantly constraint their dynamics. Recent computational studies demonstrated a direct correlation between ionic cluster morphology and polymer dynamics. Here using neutron spin echo, we probe the segmental dynamics of polystyrene sulfonate (PSS) as the degree of sulfonation of the PSS and the solution dielectrics are varied. Specifically, 20Wt% PSS of 11,000 g/mol with polydispersity of 1.02 with 3% and 9% sulfonation were studies in toluene (dielectric constant ɛ = 2.8), a good solvent for polystyrene, and with 5Wt% of ethanol (ɛ = 24.3l) added. The dynamic structure factor S(q,t) was analyzed with a single exponential except for a limited q range where two time constants associated with constraint and mobile segments were detected. S(q,t) exhibits several distinctive time and length scales for the dynamics with a crossover appearing at the length scale of the ionic clusters. NSF DMR 1611136.

Classification of ulnar triangular fibrocartilage complex tears. A treatment algorithm for Palmer type IB tears.

PubMed

Atzei, A; Luchetti, R; Garagnani, L

2017-05-01

The classical definition of 'Palmer Type IB' triangular fibrocartilage complex tear, includes a spectrum of clinical conditions. This review highlights the clinical and arthroscopic criteria that enable us to categorize five classes on a treatment-oriented classification system of triangular fibrocartilage complex peripheral tears. Class 1 lesions represent isolated tears of the distal triangular fibrocartilage complex without distal radio-ulnar joint instability and are amenable to arthroscopic suture. Class 2 tears include rupture of both the distal triangular fibrocartilage complex and proximal attachments of the triangular fibrocartilage complex to the fovea. Class 3 tears constitute isolated ruptures of the proximal attachment of the triangular fibrocartilage complex to the fovea; they are not visible at radio-carpal arthroscopy. Both Class 2 and Class 3 tears are diagnosed with a positive hook test and are typically associated with distal radio-ulnar joint instability. If required, treatment is through reattachment of the distal radio-ulnar ligament insertions to the fovea. Class 4 lesions are irreparable tears due to the size of the defect or to poor tissue quality and, if required, treatment is through distal radio-ulnar ligament reconstruction with tendon graft. Class 5 tears are associated with distal radio-ulnar joint arthritis and can only be treated with salvage procedures. This subdivision of type IB triangular fibrocartilage complex tear provides more insights in the pathomechanics and treatment strategies. II.

A novel method of the image processing on irregular triangular meshes

NASA Astrophysics Data System (ADS)

Vishnyakov, Sergey; Pekhterev, Vitaliy; Sokolova, Elizaveta

2018-04-01

The paper describes a novel method of the image processing based on irregular triangular meshes implementation. The triangular mesh is adaptive to the image content, least mean square linear approximation is proposed for the basic interpolation within the triangle. It is proposed to use triangular numbers to simplify using of the local (barycentric) coordinates for the further analysis - triangular element of the initial irregular mesh is to be represented through the set of the four equilateral triangles. This allows to use fast and simple pixels indexing in local coordinates, e.g. "for" or "while" loops for access to the pixels. Moreover, representation proposed allows to use discrete cosine transform of the simple "rectangular" symmetric form without additional pixels reordering (as it is used for shape-adaptive DCT forms). Furthermore, this approach leads to the simple form of the wavelet transform on triangular mesh. The results of the method application are presented. It is shown that advantage of the method proposed is a combination of the flexibility of the image-adaptive irregular meshes with the simple form of the pixel indexing in local triangular coordinates and the using of the common forms of the discrete transforms for triangular meshes. Method described is proposed for the image compression, pattern recognition, image quality improvement, image search and indexing. It also may be used as a part of video coding (intra-frame or inter-frame coding, motion detection).

Three-Dimensional Algebraic Models of the tRNA Code and 12 Graphs for Representing the Amino Acids.

PubMed

José, Marco V; Morgado, Eberto R; Guimarães, Romeu Cardoso; Zamudio, Gabriel S; de Farías, Sávio Torres; Bobadilla, Juan R; Sosa, Daniela

2014-08-11

Three-dimensional algebraic models, also called Genetic Hotels, are developed to represent the Standard Genetic Code, the Standard tRNA Code (S-tRNA-C), and the Human tRNA code (H-tRNA-C). New algebraic concepts are introduced to be able to describe these models, to wit, the generalization of the 2n-Klein Group and the concept of a subgroup coset with a tail. We found that the H-tRNA-C displayed broken symmetries in regard to the S-tRNA-C, which is highly symmetric. We also show that there are only 12 ways to represent each of the corresponding phenotypic graphs of amino acids. The averages of statistical centrality measures of the 12 graphs for each of the three codes are carried out and they are statistically compared. The phenotypic graphs of the S-tRNA-C display a common triangular prism of amino acids in 10 out of the 12 graphs, whilst the corresponding graphs for the H-tRNA-C display only two triangular prisms. The graphs exhibit disjoint clusters of amino acids when their polar requirement values are used. We contend that the S-tRNA-C is in a frozen-like state, whereas the H-tRNA-C may be in an evolving state.

Theoretical research program to study transition metal trimers and embedded clusters

NASA Technical Reports Server (NTRS)

Walch, S. P.

1984-01-01

Small transition metal clusters were studied at a high level of approximation, including all the valence electrons in the calculation and extensive electron correlation, in order to understand the electronic structure of these small metal clusters. By comparison of dimers, trimers, and possibly higher clusters, the information obtained was used to provide insights into the electronic structure of bulk transition metals. Small metal clusters are currently of considerable experimental interest and some information is becomming available both from matrix electron spin resonance studies and from gas phase spectroscopy. Collaboration between theorists and experimentalists is thus expected to be especially profitable at this time since there is some experimental information which can serve to guide the theoretical work.

Visualization and minimization of clustering of micro-pillars and walls due to liquid film evaporation

NASA Astrophysics Data System (ADS)

Kim, Tae-Hong; Kim, Jungchul; Kim, Ho-Young

2013-11-01

The spin drying, in which a rinsing liquid deposited on a wafer is rapidly dried by wafer spinning, is an essential step in the semiconductor manufacturing process. While the liquid evaporates, its meniscus straddles neighboring submicron-size patterns such as pillars and walls. Then the capillary effects that pull the patterns together may lead to direct contact of the patterns, which is often referred to as pattern leaning. This poses a problem becoming more and more serious as the pattern size shrinks and the aspect ratio of the patterns increases. While the clustering behavior of high-aspect-ratio micro- and nanopillars was investigated before, a technical strategy to prevent such clustering has been pursed in industrial practices without being supported by the recently established theory of elastocapillarity. Here we visualize the clustering behavior of polymer micropatterns with the evaporation of liquid film while varying the sizes and temperature of the micropatterns. We find a critical role of substrate temperature in preventing the leaning of the patterns via changing the evaporation rate and behavior of the liquid film. Also, we construct a regime map that guides us to find a process condition to avoid pattern leaning in semiconductor manufacturing. This work was supported by the National Research Foundation of Korea (grant no. 2012-008023).