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Sample records for impurity heisenberg model

  1. Type-I integrable quantum impurities in the Heisenberg model

    NASA Astrophysics Data System (ADS)

    Doikou, Anastasia

    2013-12-01

    Type-I quantum impurities are investigated in the context of the integrable Heisenberg model. This type of defects is associated to the (q)-harmonic oscillator algebra. The transmission matrices associated to this particular type of defects are computed via the Bethe ansatz methodology for the XXX model, as well as for the critical and non-critical XXZ spin chain. In the attractive regime of the critical XXZ spin chain the transmission amplitudes for the breathers are also identified.

  2. Susceptibility of the 2D spin-1 / 2 Heisenberg antiferromagnet with an impurity.

    PubMed

    Höglund, Kaj H; Sandvik, Anders W

    2003-08-15

    We use a quantum Monte Carlo method (stochastic series expansion) to study the effects of a magnetic or nonmagnetic impurity on the magnetic susceptibility of the two-dimensional Heisenberg antiferromagnet. At low temperatures, we find a log-divergent contribution to the transverse susceptibility. We also introduce an effective few-spin model that can quantitatively capture the differences between magnetic and nonmagnetic impurities at high and intermediate temperatures.

  3. Calculations of localized modes on surface and impurity layer embedded in a semi-infinite Heisenberg ferromagnet

    SciTech Connect

    Tamine, M. . E-mail: moktam@hotmail.com; Boumeddine, F.

    2006-10-15

    We investigate the magnetic excitations for the magnetic problem arising from the absence of magnetic translation symmetry in one dimension due to the presence of an impurity layer embedded within a semi-infinite ferromagnet. A Heisenberg model is employed to investigate the possibility that localized modes can occur with an impurity layer implanted within a semi-infinite ferromagnet. No electronic effects are considered. The theoretical approach employs the matching procedure in the mean field approximation and determines the propagating and evanescent spin amplitude fields including the contribution due to an applied field. The results are used to calculate the energies of localized modes associated with the impurity layer and with the surface. Numerical examples of the modes are given and they are found to exhibit various effects due to the interplay between the impurity layer and surface modes. It is shown that more localized modes can occur and the modification of the spin wave spectra can be signaled by the appearance of surface and impurity modes, besides the bulk excitations. Also, the bulk spin fluctuations field, the spin waves localized on the surface as well as on impurity layer depend are shown to depend on the nature of the exchange coupling between spin sites, the values of spin sites and the position of the impurity layer from the surface.

  4. Anomalous curie response of impurities in quantum-critical spin-1/2 Heisenberg antiferromagnets.

    PubMed

    Höglund, Kaj H; Sandvik, Anders W

    2007-07-13

    We consider a magnetic impurity in two different S=1/2 Heisenberg bilayer antiferromagnets at their respective critical interlayer couplings separating Néel and disordered ground states. We calculate the impurity susceptibility using a quantum Monte Carlo method. With intralayer couplings in only one of the layers (Kondo lattice), we observe an anomalous Curie constant C*, as predicted on the basis of field-theoretical work [S. Sachdev, Science 286, 2479 (1999)10.1126/science.286.5449.2479]. The value C* = 0.262 +/- 0.002 is larger than the normal Curie constant C=S(S+1)/3. Our low-temperature results for a symmetric bilayer are consistent with a universal C*.

  5. Anomalous Curie response of an impurity in a quantum critical spin-1/2 Heisenberg antiferromagnet

    NASA Astrophysics Data System (ADS)

    Höglund, Kaj; Sandvik, Anders

    2007-03-01

    There is a disagreement concerning the low-temperature (T) magnetic susceptibility χ^zimp˜C/T of a spin-S impurity in a nearly quantum critical antiferromagnetic host. Field-theoretical work [1] predicted an anomalous Curie constant S^2/30 quantum Monte Carlo simulations in order to resolve the controversy. Our main result is for a vacancy in a quantum critical spin-1/2 Heisenberg antiferromagnet on a bilayer lattice. In our susceptibility data for the S=1/2 impurity we observe a Curie constant C=0.262(2). Although the value falls outside the predicted range, it should correspond to an anomalous impurity response, as proposed in Ref. [1]. [1] S. Sachdev, C. Buragohain, and M. Vojta, Science 286, 2479 (1999); M. Vojta, C. Buragohain, and S. Sachdev, Phys. Rev. B 61, 15152 (2000). [2] O. P. Sushkov, Phys. Rev. B 62, 12135 (2000). [3] M. Troyer, Prog. Theor. Phys. Supp. 145, 326 (2002).

  6. Heisenberg necklace model in a magnetic field

    SciTech Connect

    Tsvelik, A. M.; Zaliznyak, I. A.

    2016-08-26

    Here, we study the low-energy sector of the Heisenberg necklace model. Using the field-theory methods, we estimate how the coupling of the electronic spins with the paramagnetic Kondo spins affects the overall spin dynamics and evaluate its dependence on a magnetic field. We are motivated by the experimental realizations of the spin-1/2 Heisenberg chains in SrCuO2 and Sr2CuO3 cuprates, which remain one-dimensional Luttinger liquids down to temperatures much lower than the in-chain exchange coupling J. We also consider the perturbation of the energy spectrum caused by the interaction γ with nuclear spins (I=3/2) present on the same sites. We find that the resulting necklace model has a characteristic energy scale, Λ~J1/3(γI)2/3, at which the coupling between (nuclear) spins of the necklace and the spins of the Heisenberg chain becomes strong. Furthermore, this energy scale is insensitive to a magnetic field B. For μBB>Λ we find two gapless bosonic modes that have different velocities, whose ratio at strong fields approaches a universal number, 2√+1.

  7. Heisenberg necklace model in a magnetic field

    DOE PAGES

    Tsvelik, A. M.; Zaliznyak, I. A.

    2016-08-26

    Here, we study the low-energy sector of the Heisenberg necklace model. Using the field-theory methods, we estimate how the coupling of the electronic spins with the paramagnetic Kondo spins affects the overall spin dynamics and evaluate its dependence on a magnetic field. We are motivated by the experimental realizations of the spin-1/2 Heisenberg chains in SrCuO2 and Sr2CuO3 cuprates, which remain one-dimensional Luttinger liquids down to temperatures much lower than the in-chain exchange coupling J. We also consider the perturbation of the energy spectrum caused by the interaction γ with nuclear spins (I=3/2) present on the same sites. We findmore » that the resulting necklace model has a characteristic energy scale, Λ~J1/3(γI)2/3, at which the coupling between (nuclear) spins of the necklace and the spins of the Heisenberg chain becomes strong. Furthermore, this energy scale is insensitive to a magnetic field B. For μBB>Λ we find two gapless bosonic modes that have different velocities, whose ratio at strong fields approaches a universal number, 2√+1.« less

  8. Heisenberg necklace model in a magnetic field

    NASA Astrophysics Data System (ADS)

    Tsvelik, A. M.; Zaliznyak, I. A.

    2016-08-01

    We study the low-energy sector of the Heisenberg necklace model. Using the field-theory methods, we estimate how the coupling of the electronic spins with the paramagnetic Kondo spins affects the overall spin dynamics and evaluate its dependence on a magnetic field. We are motivated by the experimental realizations of the spin-1/2 Heisenberg chains in SrCuO2 and Sr2CuO3 cuprates, which remain one-dimensional Luttinger liquids down to temperatures much lower than the in-chain exchange coupling J . We consider the perturbation of the energy spectrum caused by the interaction γ with nuclear spins (I =3 /2 ) present on the same sites. We find that the resulting necklace model has a characteristic energy scale, Λ ˜J1 /3(γI ) 2 /3 , at which the coupling between (nuclear) spins of the necklace and the spins of the Heisenberg chain becomes strong. This energy scale is insensitive to a magnetic field B . For μBB >Λ we find two gapless bosonic modes that have different velocities, whose ratio at strong fields approaches a universal number, √{2 }+1 .

  9. The XXZ Heisenberg model on random surfaces

    NASA Astrophysics Data System (ADS)

    Ambjørn, J.; Sedrakyan, A.

    2013-09-01

    We consider integrable models, or in general any model defined by an R-matrix, on random surfaces, which are discretized using random Manhattan lattices. The set of random Manhattan lattices is defined as the set dual to the lattice random surfaces embedded on a regular d-dimensional lattice. They can also be associated with the random graphs of multiparticle scattering nodes. As an example we formulate a random matrix model where the partition function reproduces the annealed average of the XXZ Heisenberg model over all random Manhattan lattices. A technique is presented which reduces the random matrix integration in partition function to an integration over their eigenvalues.

  10. Knight shifts around vacancies in the 2D Heisenberg model.

    PubMed

    Anfuso, Fabrizio; Eggert, Sebastian

    2006-01-13

    The local response to a uniform field around vacancies in the two-dimensional spin-1/2 Heisenberg antiferromagnet is determined by numerical quantum Monte Carlo simulations as a function of temperature. It is possible to separate the Knight shifts into uniform and staggered contributions on the lattice which are analyzed and understood in detail. The contributions show interesting long- and short-range behavior that may be of relevance in NMR and susceptibility measurements. For more than one impurity, remarkable nonlinear enhancement and cancellation effects take place. We predict that the Curie impurity susceptibility will be observable for a random impurity concentration even in the thermodynamic limit.

  11. SU (N ) Heisenberg model with multicolumn representations

    NASA Astrophysics Data System (ADS)

    Okubo, Tsuyoshi; Harada, Kenji; Lou, Jie; Kawashima, Naoki

    2015-10-01

    The SU (N ) symmetric antiferromagnetic Heisenberg model with multicolumn representations on the two-dimensional square lattice is investigated by quantum Monte Carlo simulations. For the representation of a Young diagram with two columns, we confirm that a valence-bond solid (VBS) order appears as soon as the Néel order disappears at N =10 , indicating no intermediate phase. In the case of the representation with three columns, there is no evidence for either the Néel or the VBS ordering for N ≥15 . This is actually consistent with the large-N theory, which predicts that the VBS state immediately follows the Néel state, because the expected spontaneous order is too weak to be detected.

  12. Conserved Quantities in the Generalized Heisenberg Magnet (ghm) Model

    NASA Astrophysics Data System (ADS)

    Mushahid, N.; Hassan, M.; Saleem, U.

    2013-03-01

    We study the conserved quantities of the generalized Heisenberg magnet (GHM) model. We derive the nonlocal conserved quantities of the model using the iterative procedure of Brezin et al. [Phys. Lett. B82, 442 (1979).] We show that the nonlocal conserved quantities Poisson commute with local conserved quantities of the model.

  13. Quasideterminant solutions of the generalized Heisenberg magnet model

    NASA Astrophysics Data System (ADS)

    Saleem, U.; Hassan, M.

    2010-01-01

    In this paper we present the Darboux transformation for the generalized Heisenberg magnet (GHM) model based on the general linear Lie group GL(n) and construct multi-soliton solutions in terms of quasideterminants. Further we relate the quasideterminant multi-soliton solutions obtained by means of Darboux transformation with those obtained by the dressing method. We also discuss the model based on the Lie group SU(n) and obtain explicit soliton solutions of the model based on SU(2).

  14. Decay of transverse correlations in quantum Heisenberg models

    SciTech Connect

    Björnberg, Jakob E. E-mail: daniel@ueltschi.org; Ueltschi, Daniel E-mail: daniel@ueltschi.org

    2015-04-15

    We study a class of quantum spin systems that include the S=1/2 Heisenberg and XY-models and prove that two-point correlations exhibit exponential decay in the presence of a transverse magnetic field. The field is not necessarily constant, it may be random, and it points in the same direction. Our proof is entirely probabilistic and it relies on a random loop representations of the correlation functions, on stochastic domination and on first-passage percolation.

  15. Scaling behavior of the Heisenberg model in three dimensions.

    PubMed

    Gordillo-Guerrero, A; Kenna, R; Ruiz-Lorenzo, J J

    2013-12-01

    We report on extensive numerical simulations of the three-dimensional Heisenberg model and its analysis through finite-size scaling of Lee-Yang zeros. Besides the critical regime, we also investigate scaling in the ferromagnetic phase. We show that, in this case of broken symmetry, the corrections to scaling contain information on the Goldstone modes. We present a comprehensive Lee-Yang analysis, including the density of zeros, and confirm recent numerical estimates for critical exponents.

  16. A Symmetrized Basis for Transitions in the Heisenberg Model

    NASA Astrophysics Data System (ADS)

    Haydock, Roger; Nex, C. M. M.

    2013-03-01

    The spin-S Heisenberg model has 2S+1 states on each site, for which there are (2S+1)2 possible transitions between these states. For N sites there are (2S+1)N states and (2S+1)2N transitions between states. This rapid increase in the number of transitions with sites appears to limit calculations to just a few sites. However for transitions induced by spin-spin interactions, we construct a symmetrized basis which only grows as 2N-3, making possible computations for much larger systems. Supported by the Richmond F. Snyder Fund.

  17. Multipath Metropolis simulation: An application to the classical Heisenberg model

    NASA Astrophysics Data System (ADS)

    Rakić, Predrag S.; Radošević, Slobodan M.; Mali, Petar M.; Stričević, Lazar M.; Petrić, Tara D.

    2016-01-01

    This study explores the Multipath Metropolis simulation of the classical Heisenberg model. Unlike the standard single-path algorithm, the Metropolis algorithm applied to multiple random-walk paths becomes an embarrassingly parallel algorithm in which many processor cores can be easily utilized. This is important since processor cores are progressively becoming less expensive and thus more accessible. The most obvious advantage of the multipath approach is in employing independent random-walk paths to produce an uncorrelated simulation output with a normal distribution allowing for straightforward and rigorous statistical analysis.

  18. Ground states of the SU(N) Heisenberg model.

    PubMed

    Kawashima, Naoki; Tanabe, Yuta

    2007-02-02

    The SU(N) Heisenberg model with various single-row representations is investigated by quantum Monte Carlo simulations. While the zero-temperature phase boundary agrees qualitatively with the theoretical predictions based on the 1/N expansion, some unexpected features are also observed. For N> or =5 with the fundamental representation, for example, it is suggested that the ground states possess exact or approximate U(1) degeneracy. In addition, for the representation of Young tableau with more than one column, the ground state shows no valence-bond-solid order even at N greater than the threshold value.

  19. Chiral spin liquid in a frustrated anisotropic kagome Heisenberg model.

    PubMed

    He, Yin-Chen; Sheng, D N; Chen, Yan

    2014-04-04

    Kalmeyer-Laughlin (KL) chiral spin liquid (CSL) is a type of quantum spin liquid without time-reversal symmetry, and it is considered as the parent state of an exotic type of superconductor--anyon superconductor. Such an exotic state has been sought for more than twenty years; however, it remains unclear whether it can exist in a realistic system where time-reversal symmetry is breaking (T breaking) spontaneously. By using the density matrix renormalization group, we show that KL CSL exists in a frustrated anisotropic kagome Heisenberg model, which has spontaneous T breaking. We find that our model has two topological degenerate ground states, which exhibit nonvanishing scalar chirality order and are protected by finite excitation gap. Furthermore, we identify this state as KL CSL by the characteristic edge conformal field theory from the entanglement spectrum and the quasiparticles braiding statistics extracted from the modular matrix. We also study how this CSL phase evolves as the system approaches the nearest-neighbor kagome Heisenberg model.

  20. Spin-1/2 Ising-Heisenberg model with the pair XYZ Heisenberg interaction and quartic Ising interactions as the exactly soluble zero-field eight-vertex model.

    PubMed

    Strecka, Jozef; Canová, Lucia; Minami, Kazuhiko

    2009-05-01

    The spin-1/2 Ising-Heisenberg model with the pair XYZ Heisenberg interaction and quartic Ising interactions is exactly solved by establishing a precise mapping relationship with the corresponding zero-field (symmetric) eight-vertex model. It is shown that the Ising-Heisenberg model with the ferromagnetic Heisenberg interaction exhibits a striking critical behavior, which manifests itself through re-entrant phase transitions as well as continuously varying critical exponents. The changes in critical exponents are in accordance with the weak universality hypothesis in spite of a peculiar singular behavior that emerges at a quantum critical point of the infinite order, which occurs at the isotropic limit of the Heisenberg interaction. On the other hand, the Ising-Heisenberg model with the antiferromagnetic Heisenberg interaction surprisingly exhibits less significant changes in both critical temperatures and critical exponents upon varying the strength of the exchange anisotropy in the Heisenberg interaction.

  1. Exact Diagonalization of Heisenberg SU(N) models.

    PubMed

    Nataf, Pierre; Mila, Frédéric

    2014-09-19

    Building on advanced results on permutations, we show that it is possible to construct, for each irreducible representation of SU(N), an orthonormal basis labeled by the set of standard Young tableaux in which the matrix of the Heisenberg SU(N) model (the quantum permutation of N-color objects) takes an explicit and extremely simple form. Since the relative dimension of the full Hilbert space to that of the singlet space on n sites increases very fast with N, this formulation allows us to extend exact diagonalizations of finite clusters to much larger values of N than accessible so far. Using this method, we show that, on the square lattice, there is long-range color order for SU(5), spontaneous dimerization for SU(8), and evidence in favor of a quantum liquid for SU(10).

  2. Fractionalized Fermi liquid in a Kondo-Heisenberg model

    DOE PAGES

    Tsvelik, A. M.

    2016-10-10

    The Kondo-Heisenberg model is used as a controllable tool to demonstrate the existence of a peculiar metallic state with unbroken translational symmetry where the Fermi surface volume is not controlled by the total electron density. Here, I use a nonperturbative approach where the strongest interactions are taken into account by means of exact solution, and corrections are controllable. The resulting metallic state represents a fractionalized Fermi liquid where well defined quasiparticles coexist with gapped fractionalized collective excitations, in agreement with the general requirements formulated by T. Senthil et al. [Phys. Rev. Lett. 90, 216403 (2003)]. Furthermore, the system undergoes amore » phase transition to an ordered phase (charge density wave or superconducting), at the transition temperature which is parametrically small in comparison to the quasiparticle Fermi energy.« less

  3. Fractionalized Fermi liquid in a Kondo-Heisenberg model

    SciTech Connect

    Tsvelik, A. M.

    2016-10-10

    The Kondo-Heisenberg model is used as a controllable tool to demonstrate the existence of a peculiar metallic state with unbroken translational symmetry where the Fermi surface volume is not controlled by the total electron density. Here, I use a nonperturbative approach where the strongest interactions are taken into account by means of exact solution, and corrections are controllable. The resulting metallic state represents a fractionalized Fermi liquid where well defined quasiparticles coexist with gapped fractionalized collective excitations, in agreement with the general requirements formulated by T. Senthil et al. [Phys. Rev. Lett. 90, 216403 (2003)]. Furthermore, the system undergoes a phase transition to an ordered phase (charge density wave or superconducting), at the transition temperature which is parametrically small in comparison to the quasiparticle Fermi energy.

  4. Two Spin Liquid phases in the anisotropic triangular Heisenberg model

    NASA Astrophysics Data System (ADS)

    Sorella, Sandro

    2005-03-01

    Recently there have been rather clean experimental realizations of the quantum spin 1/2 Heisenberg Hamiltonian on a 2D triangular lattice geometry in systems like Cs2Cu Cl4 and organic compounds like k-(ET)2Cu2(CN)3. These materials are nearly two dimensional and are characterized by an anisotropic antiferromagnetic superexchange. The strength of the spatial anisotropy can increase quantum fluctuations and can destabilize the magnetically ordered state leading to non conventional spin liquid phases. In order to understand these interesting phenomena we have studied, by Quantum Monte Carlo methods, the triangular lattice Heisenberg model as a function of the strength of this anisotropy, represented by the ratio r between the intra-chain nearest neighbor coupling J' and the inter-chain one J. We have found evidence of two spin liquid regions, well represented by projected BCS wave functions[1,2] of the type proposed by P. W. Anderson at the early stages of High temperature superconductivity [3]. The first spin liquid phase is stable for small values of the coupling r 0.6 and appears gapless and fractionalized, whereas the second one is a more conventional spin liquid, very similar to the one realized in the quantum dimer model in the triangular lattice[4]. It is characterized by a spin gap and a finite correlation length, and appears energetically favored in the region 0.6 r 0.9. The various phases are in good agreement with the experimental findings and supports the existence of spin liquid phases in 2D quantum spin-half systems. %%%%%%%%%%%%%%%%%% 1cm *[1] L. Capriotti F. Becca A. Parola and S. Sorella , Phys. Rev. Letters 87, 097201 (2001). *[2] S. Yunoki and S. Sorella Phys. Rev. Letters 92, 15003 (2004). *[3] P. W. Anderson, Science 235, 1186 (1987). *[4] P. Fendley, R. Moessner, and S. L. Sondhi Phys. Rev. B 66, 214513 (2002).

  5. The Potts model on a Bethe lattice with nonmagnetic impurities

    SciTech Connect

    Semkin, S. V. Smagin, V. P.

    2015-10-15

    We have obtained a solution for the Potts model on a Bethe lattice with mobile nonmagnetic impurities. A method is proposed for constructing a “pseudochaotic” impurity distribution by a vanishing correlation in the arrangement of impurity atoms for the nearest sites. For a pseudochaotic impurity distribution, we obtained the phase-transition temperature, magnetization, and spontaneous magnetization jumps at the phase-transition temperature.

  6. Green function method study of the anisotropic ferromagnetic Heisenberg model on a square lattice

    NASA Astrophysics Data System (ADS)

    Hu, Ai-Yuan; Chen, Yuan

    2008-06-01

    We study the phase diagram of the anisotropic ferromagnetic Heisenberg model on a square lattice. We use the double-time Green’s function method within the Callen decoupling approximation. The dependence of the Curie temperature Tc on the spin S and on the anisotropy parameter Δ ( Δ=0 and 1 correspond to the isotropic Heisenberg and Ising model, respectively) is obtained explicitly. Our results are in agreement with results obtained from other theoretical approaches.

  7. Frustrated square lattice Heisenberg model and magnetism in Iron Telluride

    NASA Astrophysics Data System (ADS)

    Zaliznyak, Igor; Xu, Zhijun; Gu, Genda; Tranquada, John; Stone, Matthew

    2011-03-01

    We have measured spin excitations in iron telluride Fe1.1Te, the parent material of (1,1) family of iron-based superconductors. It has been recognized that J1-J2-J3 frustrated Heisenberg model on a square lattice might be relevant for the unusual magnetism and, perhaps, the superconductivity in cuprates [1,2]. Recent neutron scattering measurements show that similar frustrated model might also provide reasonable account for magnetic excitations in iron pnictide materials. We find that it also describes general features of spin excitations in FeTe parent compound observed in our recent neutron measurements, as well as in those by other groups. Results imply proximity of magnetic system to the limit of extreme frustration. Selection of spin ground state under such conditions could be driven by weak extrinsic interactions, such as lattice distortion, or strain. Consequently, different nonuniversal types of magnetic order could arise, both commensurate and incommensurate. These are not necessarily intrinsic to an ideal J1-J2-J3 model, but might result from lifting of its near degeneracy by weak extrinsic perturbations.

  8. Fractional impurity moments in two-dimensional noncollinear magnets.

    PubMed

    Wollny, Alexander; Fritz, Lars; Vojta, Matthias

    2011-09-23

    We study dilute magnetic impurities and vacancies in two-dimensional frustrated magnets with noncollinear order. Taking the triangular-lattice Heisenberg model as an example, we use quasiclassical methods to determine the impurity contributions to the magnetization and susceptibility. Most importantly, each impurity moment is not quantized but receives nonuniversal screening corrections due to local relief of frustration. At finite temperatures, where bulk long-range order is absent, this implies an impurity-induced magnetic response of Curie form, with a prefactor corresponding to a fractional moment per impurity. We also discuss the behavior in an applied magnetic field, where we find a singular linear-response limit for overcompensated impurities.

  9. Solution to the sign problem in a frustrated quantum impurity model

    NASA Astrophysics Data System (ADS)

    Hann, Connor T.; Huffman, Emilie; Chandrasekharan, Shailesh

    2017-01-01

    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 weight configurations can be eliminated. This pairing naturally leads to the original frustrated quantum spin model at half filling and thus solves its sign problem.

  10. Stapp's quantum dualism: The James and Heisenberg model of consciousness

    NASA Astrophysics Data System (ADS)

    Noyes, H. P.

    1994-02-01

    Henry Stapp attempts to resolve the Cartesian dilemma by introducing what the author would characterize as an ontological dualism between mind and matter. His model for mind comes from William James' description of conscious events and for matter from Werner Heisenberg's ontological model for quantum events (wave function collapse). His demonstration of the isomorphism between the two types of events is successful, but in the author's opinion fails to establish a monistic, scientific theory. The author traces Stapp's failure to his adamant rejection of arbitrariness, or 'randomness.' This makes it impossible for him (or for Bohr and Pauli before him) to understand the power of Darwin's explanation of biology, let alone the triumphs of modern 'neo-Darwinism.' The author notes that the point at issue is a modern version of the unresolved opposition between Leucippus and Democritus on one side and Epicurus on the other. Stapp's views are contrasted with recent discussions of consciousness by two eminent biologists: Crick and Edelman. They locate the problem firmly in the context of natural selection on the surface of the earth. Their approaches provide a sound basis for further scientific work. The author briefly examines the connection between this scientific (rather than ontological) framework and the new fundamental theory based on bit-strings and the combinatorial hierarchy.

  11. Universal stochastic series expansion algorithm for Heisenberg model and Bose-Hubbard model with interaction.

    PubMed

    Zyubin, M V; Kashurnikov, V A

    2004-03-01

    We propose a universal stochastic series expansion (SSE) method for the simulation of the Heisenberg model with arbitrary spin and the Bose-Hubbard model with interaction. We report the calculations involving soft-core bosons with interaction by the SSE method. Moreover, we develop a simple procedure for increased efficiency of the algorithm. From calculation of integrated autocorrelation times we conclude that the method is efficient for both models and essentially eliminates the critical slowing down problem.

  12. Fractional magnetization plateaus of the spin-1/2 Heisenberg orthogonal-dimer chain: Strong-coupling approach developed from the exactly solved Ising-Heisenberg model

    NASA Astrophysics Data System (ADS)

    Verkholyak, Taras; Strečka, Jozef

    2016-10-01

    The spin-1/2 Heisenberg orthogonal-dimer chain is considered within the perturbative strong-coupling approach, which is developed from the exactly solved spin-1/2 Ising-Heisenberg orthogonal-dimer chain with the Heisenberg intradimer and the Ising interdimer couplings. Although the spin-1/2 Ising-Heisenberg orthogonal-dimer chain exhibits just intermediate plateaus at zero, one-quarter, and one-half of the saturation magnetization, the perturbative treatment up to second order stemming from this exactly solvable model additionally corroborates the fractional one-third plateau as well as the gapless Luttinger spin-liquid phase. It is evidenced that the approximate results obtained from the strong-coupling approach are in an excellent agreement with the state-of-the-art numerical data obtained for the spin-1/2 Heisenberg orthogonal-dimer chain within the exact diagonalization and density-matrix renormalization group method. The nature of individual quantum ground states is comprehensively studied within the developed perturbation theory.

  13. Quantum phase diagrams and phase transitions in frustrated two-dimensional Heisenberg models

    NASA Astrophysics Data System (ADS)

    Sheng, Donna

    2014-03-01

    The quantum spin liquid is an emergent state of matter, which has attracted a lot of recent attention. I will review recent numerical progress based on the density matrix renormalization calculations in identifying gapped spin liquid in two-dimensional frustrated spin systems. I will first focus on extended model with Heisenberg exchange couplings on kagome lattice and demonstrate a topological state with fractionalized spinon and emergent gauge field clearly shown in numerical simulations. I will present concrete results on the quantum phase diagram of the extended kagome Heisenberg model, and compare that with the phase diagrams of the square and honeycomb lattice models with the dominant plaquette valence bond phase in nonmagnetic region. I will discuss numerical effort and theoretical challenge in fully pinning down the nature of the gapped topological phase, and also the nature of the quantum phase transitions in these Heisenberg systems. The research was supported by the National Science Foundation grant DMR-0906816.

  14. High-temperature series expansion for spin-1/2 Heisenberg models

    NASA Astrophysics Data System (ADS)

    Hehn, Andreas; van Well, Natalija; Troyer, Matthias

    2017-03-01

    We present a high-temperature series expansion code for spin-1/2 Heisenberg models on arbitrary lattices. As an example we demonstrate how to use the application for an anisotropic triangular lattice with two independent couplings J1 and J2 and calculate the high-temperature series of the magnetic susceptibility and the static structure factor up to 12th and 10th order, respectively. We show how to extract effective coupling constants for the triangular Heisenberg model from experimental data on Cs2CuBr4.

  15. Monte Carlo simulation of Prussian blue analogs described by Heisenberg ternary alloy model

    NASA Astrophysics Data System (ADS)

    Yüksel, Yusuf

    2015-11-01

    Within the framework of Monte Carlo simulation technique, we simulate magnetic behavior of Prussian blue analogs based on Heisenberg ternary alloy model. We present phase diagrams in various parameter spaces, and we compare some of our results with those based on Ising counterparts. We clarify the variations of transition temperature and compensation phenomenon with mixing ratio of magnetic ions, exchange interactions, and exchange anisotropy in the present ferro-ferrimagnetic Heisenberg system. According to our results, thermal variation of the total magnetization curves may exhibit N, L, P, Q, R type behaviors based on the Néel classification scheme.

  16. Topological triple-vortex lattice stabilized by mixed frustration in expanded honeycomb Kitaev-Heisenberg model

    PubMed Central

    Yao, Xiaoyan; Dong, Shuai

    2016-01-01

    The expanded classical Kitaev-Heisenberg model on a honeycomb lattice is investigated with the next-nearest-neighboring Heisenberg interaction considered. The simulation shows a rich phase diagram with periodic behavior in a wide parameter range. Beside the double 120° ordered phase, an inhomogeneous phase is uncovered to exhibit a topological triple-vortex lattice, corresponding to the hexagonal domain structure of vector chirality, which is stabilized by the mixed frustration of two sources: the geometrical frustration arising from the lattice structure as well as the frustration from the Kitaev couplings. PMID:27229486

  17. Numerical evidence of spin-chirality decoupling in the three-dimensional heisenberg spin glass model.

    PubMed

    Viet, Dao Xuan; Kawamura, Hikaru

    2009-01-16

    Ordering of the three-dimensional Heisenberg spin glass with Gaussian coupling is studied by extensive Monte Carlo simulations. The model undergoes successive chiral-glass and spin-glass transitions at nonzero temperatures T_{CG}>T_{SG}>0, exhibiting spin-chirality decoupling.

  18. Diagram theory for the twofold-degenerate Anderson impurity model

    NASA Astrophysics Data System (ADS)

    Moskalenko, V. A.; Dohotaru, L. A.; Digor, D. F.; Cebotari, I. D.

    2014-02-01

    We develop a diagram technique for investigating the twofold-degenerate Anderson impurity model in the normal state with the strong electronic correlations of d electrons of the impurity ion taken into account. We discuss the properties of the Slater-Kanamori model of d electrons. After finding the eigenfunctions and eigenvalues of all 16 local states, we determine the local one-particle propagator. We construct the perturbation theory around the atomic limit of the impurity ion and obtain a Dyson-type equation establishing the relation between the impurity electron propagator and the normal correlation function. As a result of summing infinite series of ladder diagrams, we obtain an approximation for the correlation function.

  19. Direct observation of impurity-induced magnetism in a spin-(1/2) antiferromagnetic Heisenberg two-leg spin ladder.

    PubMed

    Casola, F; Shiroka, T; Wang, S; Conder, K; Pomjakushina, E; Mesot, J; Ott, H-R

    2010-08-06

    Nuclear magnetic resonance and magnetization measurements were used to probe the magnetic features of single-crystalline Bi(Cu(1-x)Zn(x))(2)PO(6) with 00 and we present clear evidence for a temperature-dependent variation of the local magnetization close to the Zn sites. The generic nature of this observation is indicated by results of model calculations on appropriate spin systems of limited size employing quantum Monte Carlo methods.

  20. Finite-temperature transition of the antiferromagnetic Heisenberg model on a distorted kagome lattice.

    PubMed

    Masuda, Hiroshi; Okubo, Tsuyoshi; Kawamura, Hikaru

    2012-08-03

    Motivated by the recent experiment on kagome-lattice antiferromagnets, we study the zero-field ordering behavior of the antiferromagnetic classical Heisenberg model on a uniaxially distorted kagome lattice by Monte Carlo simulations. A first-order transition, which has no counterpart in the corresponding undistorted model, takes place at a very low temperature. The origin of the transition is ascribed to a cooperative proliferation of topological excitations inherent to the model.

  1. Matrix model for strings beyond the c =1 barrier: The spin-s Heisenberg model on random surfaces

    NASA Astrophysics Data System (ADS)

    Ambjørn, J.; Khachatryan, Sh.; Sedrakyan, A.

    2015-07-01

    We consider a spin-s Heisenberg model coupled to two-dimensional quantum gravity. We quantize the model using the Feynman path integral, summing over all possible two-dimensional geometries and spin configurations. We regularize this path integral by starting with the R-matrices defining the spin-s Heisenberg model on a regular 2d Manhattan lattice. Two-dimensional quantum gravity is included by defining the R-matrices on random Manhattan lattices and summing over these, in the same way as one sums over 2d geometries using random triangulations in noncritical string theory. We formulate a random matrix model where the partition function reproduces the annealed average of the spin-s Heisenberg model over all random Manhattan lattices. A technique is presented which reduces the random matrix integration in the partition function to an integration over their eigenvalues.

  2. Evidence for an unconventional universality class from a two-dimensional dimerized quantum heisenberg model.

    PubMed

    Wenzel, Sandro; Bogacz, Leszek; Janke, Wolfhard

    2008-09-19

    The two-dimensional J-J' dimerized quantum Heisenberg model is studied on the square lattice by means of (stochastic series expansion) quantum Monte Carlo simulations as a function of the coupling ratio alpha=J'/J. The critical point of the order-disorder quantum phase transition in the J-J' model is determined as alpha_c=2.5196(2) by finite-size scaling for up to approximately 10 000 quantum spins. By comparing six dimerized models we show, contrary to the current belief, that the critical exponents of the J-J' model are not in agreement with the three-dimensional classical Heisenberg universality class. This lends support to the notion of nontrivial critical excitations at the quantum critical point.

  3. Topological basis realization for BMW algebra and Heisenberg XXZ spin chain model

    NASA Astrophysics Data System (ADS)

    Liu, Bo; Xue, Kang; Wang, Gangcheng; Liu, Ying; Sun, Chunfang

    2015-04-01

    In this paper, we study three-dimensional (3D) reduced Birman-Murakami-Wenzl (BMW) algebra based on topological basis theory. Several examples of BMW algebra representations are reviewed. We also discuss a special solution of BMW algebra, which can be used to construct Heisenberg XXZ model. The theory of topological basis provides a useful method to solve quantum spin chain models. It is also shown that the ground state of XXZ spin chain is superposition state of topological basis.

  4. Spiral versus modulated collinear phases in the quantum axial next-nearest-neighbor Heisenberg model

    NASA Astrophysics Data System (ADS)

    Oitmaa, J.; Singh, R. R. P.

    2016-12-01

    Motivated by the discovery of spiral and modulated collinear phases in several magnetic materials, we investigate the magnetic properties of Heisenberg spin S =1 /2 antiferromagnets in two and three dimensions, with frustration arising from second-neighbor couplings in one axial direction [the axial next-nearest-neighbor Heisenberg (ANNNH) model]. Our results clearly demonstrate the presence of an incommensurate spiral phase at T =0 in two dimensions, extending to finite temperatures in three dimensions. The crossover between Néel and spiral order occurs at a value of the frustration parameter considerably above the classical value 0.25, a sign of substantial quantum fluctuations. We also investigate a possible modulated collinear phase with a wavelength of four lattice spacings and find that it has substantially higher energy and hence is not realized in the model.

  5. Second-order Peierls transition in the spin-orbital Kumar-Heisenberg model

    NASA Astrophysics Data System (ADS)

    Brzezicki, Wojciech; Hagymási, Imre; Dziarmaga, Jacek; Legeza, Örs

    2015-05-01

    We add a Heisenberg interaction term ∝λ in the one-dimensional SU(2 )⊗XY spin-orbital model introduced by Kumar. At λ =0 the spin and orbital degrees of freedom can be separated by a unitary transformation leading to an exact solution of the model. We show that a finite λ >0 leads to spontaneous dimerization of the system which in the thermodynamic limit becomes a smooth phase transition at λ →0 , whereas it remains discontinuous within the first-order perturbation approach. We present the behavior of the entanglement entropy, energy gap, and dimerization order parameter in the limit of λ →0 confirming the critical behavior. Finally, we show the evidence of another phase transition in the Heisenberg limit, λ →∞ , and give a qualitative analytical explanation of the observed dimerized states both in the limit of small and large λ .

  6. Zigzag order and phase competition in expanded Kitaev-Heisenberg model on honeycomb lattice

    NASA Astrophysics Data System (ADS)

    Yao, Xiaoyan

    2015-07-01

    The Kitaev-Heisenberg model on the honeycomb lattice is investigated in two cases: (I) with the Kitaev interaction between the nearest neighbors, and (II) with the Kitaev interaction between the next nearest neighbors. In the full parameter range, the ground states are searched by Monte Carlo simulation and identified by evaluating the correlation functions. The energies of different phases are calculated and compared with the simulated result to show the phase competition. It is observed from both energy calculation and the density of states that the zigzag order shows a symmetric behavior to the stripy phase in the pure Kitaev-Heisenberg model. By considering more interactions in both cases, the energy of zigzag order can be reduced lower than the energies of other states. Thus the zigzag phase may be stabilized in more parameter region and even extended to the whole parameter range.

  7. Bicritical universality of the anisotropic Heisenberg model in a crystal field.

    PubMed

    Freire, R T S; Plascak, J A

    2015-03-01

    The bicritical properties of the three-dimensional classical anisotropic Heisenberg model in a crystal field are investigated through extensive Monte Carlo simulations on a simple cubic lattice, using Metropolis and Wolff algorithms. Field-mixing and multidimensional histogram techniques were employed in order to compute the probability distribution function of the extensive conjugate variables of interest and, using finite-size scaling analysis, the first-order transition line of the model was precisely located. The fourth-order cumulant of the order parameter was then calculated along this line and the bicritical point located with good precision from the cumulant crossings. The bicritical properties of this point were further investigated through the measurement of the universal probability distribution function of the order parameter. The results lead us to conclude that the studied bicritical point belongs in fact to the three-dimensional Heisenberg universality class.

  8. Triplet FFLO superconductivity in the doped Kitaev-Heisenberg honeycomb model

    NASA Astrophysics Data System (ADS)

    Liu, Tianhan; Repellin, Cécile; Douçot, Benoît; Regnault, Nicolas; Le Hur, Karyn

    2016-11-01

    We provide analytical and numerical evidence of spin-triplet Fulde-Ferrell-Larkin-Ovchinnikov (FFLO) superconductivity in the itinerant Kitaev-Heisenberg model (antiferromagnetic Kitaev coupling and ferromagnetic Heisenberg coupling) on the honeycomb lattice around quarter filling. The strong spin-orbit coupling in our model leads to the emergence of six inversion symmetry centers for the Fermi surface at nonzero momenta in the first Brillouin zone. We show how the Cooper pairs condense into these nontrivial momenta, causing spatial modulation of the superconducting order parameter. Applying a Ginzburg-Landau expansion analysis, we find that the superconductivity has three separated degenerate ground states with three different spin-triplet pairings. Exact diagonalizations on finite clusters support this picture while ruling out a spin (charge) density wave.

  9. Fractionalized Z_{2} Classical Heisenberg Spin Liquids.

    PubMed

    Rehn, J; Sen, Arnab; Moessner, R

    2017-01-27

    Quantum spin systems are by now known to exhibit a large number of different classes of spin liquid phases. By contrast, for classical Heisenberg models, only one kind of fractionalized spin liquid phase, the so-called Coulomb or U(1) spin liquid, has until recently been identified: This exhibits algebraic spin correlations and impurity moments, "orphan spins," whose size is a fraction of that of the underlying microscopic degrees of freedom. Here, we present two Heisenberg models exhibiting fractionalization in combination with exponentially decaying correlations. These can be thought of as a classical continuous spin version of a Z_{2} spin liquid. Our work suggests a systematic search and classification of classical spin liquids as a worthwhile endeavor.

  10. Modeling Electronegative Impurity Concentrations in Liquid Argon Detectors

    NASA Astrophysics Data System (ADS)

    Tang, Wei; Li, Yichen; Thorn, Craig; Qian, Xin

    2017-01-01

    Achieving long electron lifetime is crucial to reach the high performance of large Liquid Argon Time Projection Chamber (LArTPC) envisioned for next generation neutrino experiments. We have built up a quantitative model to describe the impurity distribution and transportation in a cryostat. Henrys constants of Oxygen and water, which describe the partition of impurities between gas argon and liquid argon, have been deduced through this model with the measurements in BNL 20-L LAr test stand. These results indicate the importance of the gas purification system and prospects on large LArTPC detectors will be discussed.

  11. Role of Topological Defects in the Phase Transition of the Three-Dimensional Heisenberg Model.

    NASA Astrophysics Data System (ADS)

    Lau, Manhot

    The role of topological point defects (hedgehogs) in the phase transition of the classical Heisenberg model in three dimensions is investigated by using Monte Carlo simulations. Simulations of the behavior of the defects near the phase transition show that the number density of defects increases sharply and defect pairs with separations comparable to the sample size begin to appear as the temperature is increased through the transition temperature. In simulations in a restricted ensemble in which spin configurations containing defects are not allowed, the system appears to remain ordered at all temperatures. Simulations in which the spin-spin interaction is set equal to zero and the number density of defects is controlled by varying a 'chemical potential' term indicate that the system is ordered if the number density of defect pairs is sufficiently small. These results show that topological defects play a crucial role in the three-dimensional Heisenberg transition in the sense that configurations containing defect pairs are necessary for the transition from the ferromagnetic to paramagnetic phase to occur. Such a conclusion is also consistent with a Renormalization Group study of the O(n) model, which suggests that topological defects should be explicitly taken into account for a correct description of the critical behavior in models including the three-dimensional Heisenberg model.

  12. Variational study of the quantum phase transition in the bilayer Heisenberg model with bosonic RVB wavefunction.

    PubMed

    Liao, Haijun; Li, Tao

    2011-11-30

    We study the ground state phase diagram of the bilayer Heisenberg model on a square lattice with a bosonic resonating valence bond (RVB) wavefunction. The wavefunction has the form of a Gutzwiller projected Schwinger boson mean-field ground state and involves two variational parameters. We find the wavefunction provides an accurate description of the system on both sides of the quantum phase transition. In particular, through the analysis of the spin structure factor, ground state fidelity susceptibility and the Binder moment ratio Q(2), a continuous transition from the antiferromagnetic ordered state to the quantum disordered state is found at the critical coupling of α(c) = J(⊥)/J(∥) ≈ 2.62, in good agreement with the result of quantum Monte Carlo simulation. The critical exponent estimated from the finite size scaling analysis (1/ν ≈ 1.4) is consistent with that of the classical 3D Heisenberg universality class.

  13. Quantum spin liquid ground states of the Heisenberg-Kitaev model on the triangular lattice

    NASA Astrophysics Data System (ADS)

    Kos, Pavel; Punk, Matthias

    2017-01-01

    We study quantum disordered ground states of the two-dimensional Heisenberg-Kitaev model on the triangular lattice using a Schwinger boson approach. Our aim is to identify and characterize potential gapped quantum spin liquid phases that are stabilized by anisotropic Kitaev interactions. For antiferromagnetic Heisenberg and Kitaev couplings and sufficiently small spin S , we find three different symmetric Z2 spin liquid phases, separated by two continuous quantum phase transitions. Interestingly, the gap of elementary excitations remains finite throughout the transitions. The first spin liquid phase corresponds to the well-known zero-flux state in the Heisenberg limit, which is stable with respect to small Kitaev couplings and develops 120∘ order in the semiclassical limit at large S . In the opposite Kitaev limit, we find a different spin liquid ground state, which is a quantum disordered version of a magnetically ordered state with antiferromagnetic chains, in accordance with results in the classical limit. Finally, at intermediate couplings, we find a spin liquid state with unusual spin correlations. Upon spinon condensation, this state develops Bragg peaks at incommensurate momenta in close analogy to the magnetically ordered Z2 vortex crystal phase, which has been analyzed in recent theoretical works.

  14. Turbulent impurity transport modeling for Alcator C-Mod

    NASA Astrophysics Data System (ADS)

    Fu, X. R.; Horton, W.; Bespamyatnov, I. O.; Rowan, W. L.; Benkadda, S.; Fiore, C. L.; Futatani, S.; Liao, K. T.; Liao

    2013-10-01

    Turbulent particle transport is investigated with a quasilinear theory that is motivated by the boron impurity transport experiments in the Alcator C-Mod. Eigenvalue problems for sets of reduced fluid equations for multi-component plasmas are solved for the self-consistent fluctuating field vectors composed of the electric potential φ, the main ion density δni , the impurity density δnz and the ion temperature fluctuation δTi . For Alcator C-Mod parameters, we investigate two drift wave models: (1) the density-gradient-driven impurity drift wave and (2) the ion-temperature-gradient-driven ion temperature gradient (ITG) mode. Analytic and numerical results for particle transport coefficients are derived and compared with the transport data and the neoclassical theory. We explore the ability of the model to explain impurity density profiles in three confinement regimes: H-mode, I-mode and internal transport barrier (ITB) regime in C-Mod. Related experiments reported on the Large Helical Device are briefly discussed.

  15. How to fold a spin chain: Integrable boundaries of the Heisenberg XXX and Inozemtsev hyperbolic models

    NASA Astrophysics Data System (ADS)

    De La Rosa Gomez, Alejandro; MacKay, Niall; Regelskis, Vidas

    2017-04-01

    We present a general method of folding an integrable spin chain, defined on a line, to obtain an integrable open spin chain, defined on a half-line. We illustrate our method through two fundamental models with sl2 Lie algebra symmetry: the Heisenberg XXX and the Inozemtsev hyperbolic spin chains. We obtain new long-range boundary Hamiltonians and demonstrate that they exhibit Yangian symmetries, thus ensuring integrability of the models we obtain. The method presented provides a ;bottom-up; approach for constructing integrable boundaries and can be applied to any spin chain model.

  16. a Matrix Model Representation of the Integrable Xxz Heisenberg Chain on Random Surfaces

    NASA Astrophysics Data System (ADS)

    Ambjørn, J.; Sedrakyan, A.

    2013-11-01

    We consider integrable models, i.e. models defined by R-matrices, on random Manhattan lattices (RML). The set of random Manhattan lattices is defined as the set dual to the lattice random surfaces embedded on a regular d-dimensional lattice. As an example we formulate a random matrix model where the partition function reproduces annealed average of the XXZ Heisenberg chain over all RML. A technique is presented which reduces the random matrix integration in partition function to an integration over their eigenvalues.

  17. Unconventional pairing and electronic dimerization instabilities in the doped Kitaev-Heisenberg model

    NASA Astrophysics Data System (ADS)

    Scherer, Daniel D.; Scherer, Michael M.; Khaliullin, Giniyat; Honerkamp, Carsten; Rosenow, Bernd

    2014-07-01

    We study the quantum many-body instabilities of the t-JK-JH Kitaev-Heisenberg Hamiltonian on the honeycomb lattice as a minimal model for a doped spin-orbit Mott insulator. This spin-1/2 model is believed to describe the magnetic properties of the layered transition-metal oxide Na2IrO3. We determine the ground state of the system with finite charge-carrier density from the functional renormalization group (fRG) for correlated fermionic systems. To this end, we derive fRG flow equations adapted to the lack of full spin-rotational invariance in the fermionic interactions, here represented by the highly frustrated and anisotropic Kitaev exchange term. Additionally employing a set of the Ward identities for the Kitaev-Heisenberg model, the numerical solution of the flow equations suggests a rich phase diagram emerging upon doping charge carriers into the ground-state manifold (Z2 quantum spin liquids and magnetically ordered phases). We corroborate superconducting triplet p-wave instabilities driven by ferromagnetic exchange and various singlet pairing phases. For filling δ >1/4, the p-wave pairing gives rise to a topological state with protected Majorana edge modes. For antiferromagnetic Kitaev and ferromagnetic Heisenberg exchanges, we obtain bond-order instabilities at van Hove filling supported by nesting and density-of-states enhancement, yielding dimerization patterns of the electronic degrees of freedom on the honeycomb lattice. Further, our flow equations are applicable to a wider class of model Hamiltonians.

  18. Random exchange interaction effects on the phase transitions in frustrated classical Heisenberg model

    SciTech Connect

    Li, W. C.; Song, X.; Feng, J. J.; Zeng, M.; Gao, X. S.; Qin, M. H.; Jia, X. T.

    2015-07-07

    In this work, the effects of the random exchange interaction on the phase transitions and phase diagrams of classical frustrated Heisenberg model are investigated by Monte Carlo simulation in order to simulate the chemical doping effect in real materials. It is observed that the antiferromagnetic transitions shift toward low temperature with the increasing magnitude of the random exchange interaction, which can be qualitatively understood from the competitions among local spin states. This study is related to the magnetic properties in the doped iron-based superconductors.

  19. Event-chain algorithm for the Heisenberg model: Evidence for z ≃1 dynamic scaling

    NASA Astrophysics Data System (ADS)

    Nishikawa, Yoshihiko; Michel, Manon; Krauth, Werner; Hukushima, Koji

    2015-12-01

    We apply the event-chain Monte Carlo algorithm to the three-dimensional ferromagnetic Heisenberg model. The algorithm is rejection-free and also realizes an irreversible Markov chain that satisfies global balance. The autocorrelation functions of the magnetic susceptibility and the energy indicate a dynamical critical exponent z ≈1 at the critical temperature, while that of the magnetization does not measure the performance of the algorithm. We show that the event-chain Monte Carlo algorithm substantially reduces the dynamical critical exponent from the conventional value of z ≃2 .

  20. Event-chain algorithm for the Heisenberg model: Evidence for z≃1 dynamic scaling.

    PubMed

    Nishikawa, Yoshihiko; Michel, Manon; Krauth, Werner; Hukushima, Koji

    2015-12-01

    We apply the event-chain Monte Carlo algorithm to the three-dimensional ferromagnetic Heisenberg model. The algorithm is rejection-free and also realizes an irreversible Markov chain that satisfies global balance. The autocorrelation functions of the magnetic susceptibility and the energy indicate a dynamical critical exponent z≈1 at the critical temperature, while that of the magnetization does not measure the performance of the algorithm. We show that the event-chain Monte Carlo algorithm substantially reduces the dynamical critical exponent from the conventional value of z≃2.

  1. Multi-level Algorithm for the Anderson Impurity Model

    NASA Astrophysics Data System (ADS)

    Chandrasekharan, S.; Yoo, J.; Baranger, H. U.

    2004-03-01

    We develop a new quantum Monte Carlo algorithm to solve the Anderson impurity model. Instead of integrating out the Fermions, we work in the Fermion occupation number basis and thus have direct access to the Fermionic physics. The sign problem that arises in this formulation can be solved by a multi-level technique developed by Luscher and Weisz in the context of lattice QCD [JHEP, 0109 (2001) 010]. We use the directed-loop algorithm to update the degrees of freedom. Further, this algorithm allows us to work directly in the Euclidean time continuum limit for arbitrary values of the interaction strength thus avoiding time discretization errors. We present results for the impurity susceptibility and the properties of the screening cloud obtained using the algorithm.

  2. The Design of Control Pulses for Heisenberg Always-On Qubit Models

    NASA Astrophysics Data System (ADS)

    Magyar, Rudolph

    2015-03-01

    One model for a universal quantum computer is a spin array with constant nearest neighbor interactions and a controlled unidirectional site-specific magnetic field to generate unitary transformations. This system can be described by a Heisenberg spin Hamiltonian and can be simulated for on the order of 50 spins. It has recently been shown that time-dependent density functional inspired methods may be used to relate various spin models of qubits to ones that may be easier to compute numerically allowing potentially the efficient simulation of greater numbers of spins. One of the challenges of such an agenda is the identification of control pulses that produce desired gate operations (CNOT and single qubit phase gates). We apply control theory to design a universal set of pulses for a Heisenberg always-on model Hamiltonian for a few qubits and compare to known pulses when available. We suggest how this approach may be useful to design control pulses in other realistic designs. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Security Administration under contract DE-AC04-94AL85000.

  3. Phase diagram and spin correlations of the Kitaev-Heisenberg model: Importance of quantum effects

    NASA Astrophysics Data System (ADS)

    Gotfryd, Dorota; Rusnačko, Juraj; Wohlfeld, Krzysztof; Jackeli, George; Chaloupka, Jiří; Oleś, Andrzej M.

    2017-01-01

    We explore the phase diagram of the Kitaev-Heisenberg model with nearest neighbor interactions on the honeycomb lattice using the exact diagonalization of finite systems combined with the cluster mean field approximation, and supplemented by the insights from analytic approaches: the linear spin-wave and second-order perturbation theories. This study confirms that by varying the balance between the Heisenberg and Kitaev term, frustrated exchange interactions stabilize in this model either one of four phases with magnetic long range order: Néel phase, ferromagnetic phase, and two other phases with coexisting antiferromagnetic and ferromagnetic bonds, zigzag and stripy phase, or one of two distinct spin-liquid phases. Out of these latter disordered phases, the one with ferromagnetic Kitaev interactions has a substantially broader range of stability as the neighboring competing ordered phases, ferromagnetic and stripy, have very weak quantum fluctuations. Focusing on the quantum spin-liquid phases, we study spatial spin correlations and dynamic spin structure factor of the model by the exact diagonalization technique, and discuss the evolution of gapped low-energy spin response across the quantum phase transitions between the disordered spin liquid and phases with long range magnetic order.

  4. Spin glass behavior of the antiferromagnetic Heisenberg model on scale free network

    NASA Astrophysics Data System (ADS)

    Surungan, Tasrief; Zen, Freddy P.; Williams, Anthony G.

    2015-09-01

    Randomness and frustration are considered to be the key ingredients for the existence of spin glass (SG) phase. In a canonical system, these ingredients are realized by the random mixture of ferromagnetic (FM) and antiferromagnetic (AF) couplings. The study by Bartolozzi et al. [Phys. Rev. B73, 224419 (2006)] who observed the presence of SG phase on the AF Ising model on scale free network (SFN) is stimulating. It is a new type of SG system where randomness and frustration are not caused by the presence of FM and AF couplings. To further elaborate this type of system, here we study Heisenberg model on AF SFN and search for the SG phase. The canonical SG Heisenberg model is not observed in d-dimensional regular lattices for (d ≤ 3). We can make an analogy for the connectivity density (m) of SFN with the dimensionality of the regular lattice. It should be plausible to find the critical value of m for the existence of SG behaviour, analogous to the lower critical dimension (dl) for the canonical SG systems. Here we study system with m = 2, 3, 4 and 5. We used Replica Exchange algorithm of Monte Carlo Method and calculated the SG order parameter. We observed SG phase for each value of m and estimated its corersponding critical temperature.

  5. Gyrokinetic modelling of stationary electron and impurity profiles in tokamaks

    SciTech Connect

    Skyman, A. Tegnered, D. Nordman, H. Strand, P.

    2014-09-15

    Particle transport due to Ion Temperature Gradient (ITG)/Trapped Electron Mode (TEM) turbulence is investigated using the gyrokinetic code GENE. Both a reduced quasilinear treatment and nonlinear simulations are performed for typical tokamak parameters corresponding to ITG dominated turbulence. The gyrokinetic results are compared and contrasted with results from a computationally efficient fluid model. A selfconsistent treatment is used, where the stationary local profiles are calculated corresponding to zero particle flux simultaneously for electrons and trace impurities. The scaling of the stationary profiles with magnetic shear, safety factor, electron-to-ion temperature ratio, collisionality, toroidal sheared rotation, plasma β, triangularity, and elongation is investigated. In addition, the effect of different main ion mass on the zero flux condition is discussed. The electron density gradient can significantly affect the stationary impurity profile scaling. It is therefore expected that a selfconsistent treatment will yield results more comparable to experimental results for parameter scans where the stationary background density profile is sensitive. This is shown to be the case in scans over magnetic shear, collisionality, elongation, and temperature ratio, for which the simultaneous zero flux electron and impurity profiles are calculated. A slight asymmetry between hydrogen, deuterium, and tritium with respect to profile peaking is obtained, in particular, for scans in collisionality and temperature ratio.

  6. Approaches to modeling of plasmas containing impurity at arbitrary concentration

    NASA Astrophysics Data System (ADS)

    Tokar, Mikhail Z.

    2016-02-01

    A new approximate method to modeling of two-ion-species plasmas with arbitrary concentration of impurity is developed. It based on the usage of equations for the electron density and the ratio of the ion species densities as new dependent variables. In contrast to motion equations for the ion mass velocities used normally, those for the new variables have a singularity at the Debye sheath only, as in the case of a one species plasma. Computations for the most critical situations of weak and intermediate friction between species due to Coulomb collisions reproduce nearly perfectly the results got by solving the original equations, however within a calculation time reduced by a factor of 102-103. In the case of strong friction, where ions’ velocities are very close each other, the normal procedure does not converge at all, but the new one, being precise in this limit, operates very reliably. Calculations are done for conditions typical in the linear device PSI-2, with deuterium plasmas seeded by neon impurity. For fixed electron and ion temperatures a critical density of impurity atoms is found, at which the electron density grows without limits. Such a catastrophic behavior does not occur if the electron and ion heat balances are taken into account to calculate the temperature profiles self-consistently.

  7. Stapp`s quantum dualism: The James/Heisenberg model of consciousness

    SciTech Connect

    Noyes, H.P.

    1994-02-18

    Henry Stapp attempts to resolve the Cartesian dilemma by introducing what the author would characterize as an ontological dualism between mind and matter. His model for mind comes from William James` description of conscious events and for matter from Werner Heisenberg`s ontological model for quantum events (wave function collapse). His demonstration of the isomorphism between the two types of events is successful, but in the author`s opinion fails to establish a monistic, scientific theory. The author traces Stapp`s failure to his adamant rejection of arbitrariness, or `randomness`. This makes it impossible for him (or for Bohr and Pauli before him) to understand the power of Darwin`s explanation of biology, let along the triumphs of modern `neo-Darwinism`. The author notes that the point at issue is a modern version of the unresolved opposition between Leucippus and Democritus on one side and Epicurus on the other. Stapp`s views are contrasted with recent discussions of consciousness by two eminent biologists: Crick and Edelman. They locate the problem firmly in the context of natural selection on the surface of the earth. Their approaches provide a sound basis for further scientific work. The author briefly examines the connection between this scientific (rather than ontological) framework and the new fundamental theory based on bit-strings and the combinatorial hierarchy.

  8. Quantum spin-1 anisotropic ferromagnetic Heisenberg model in a crystal field: a variational approach.

    PubMed

    Carvalho, D C; Plascak, J A; Castro, L M

    2013-09-01

    A variational approach based on Bogoliubov inequality for the free energy is employed in order to treat the quantum spin-1 anisotropic ferromagnetic Heisenberg model in the presence of a crystal field. Within the Bogoliubov scheme an improved pair approximation has been used. The temperature-dependent thermodynamic functions have been obtained and provide much better results than the previous simple mean-field scheme. In one dimension, which is still nonintegrable for quantum spin-1, we get the exact results in the classical limit, or near-exact results in the quantum case, for the free energy, magnetization, and quadrupole moment, as well for the transition temperature. In two and three dimensions the corresponding global phase diagrams have been obtained as a function of the parameters of the Hamiltonian. First-order transition lines, second-order transition lines, tricritical and tetracritical points, and critical endpoints have been located through the analysis of the minimum of the Helmholtz free energy and a Landau-like expansion in the approximated free energy. Only first-order quantum transitions have been found at zero temperature. Limiting cases, such as isotropic Heisenberg, Blume-Capel, and Ising models, have been analyzed and compared to previous results obtained from other analytical approaches as well as from Monte Carlo simulations.

  9. Spontaneous plaquette dimerization in the J_1-J2 Heisenberg model

    NASA Astrophysics Data System (ADS)

    Capriotti, Luca; Sorella, Sandro

    2000-03-01

    The nature of the non magnetic phases of a quantum antiferromagnet is a topic of great interest and has been a subject of intense theoretical investigation since Anderson's suggestion [1] about the possible connections with the mechanism of high-Tc superconductivity. Within the Heisenberg model the simplest way in which the antiferromagnetism can be destabilized is by introducing a next-nearest-neighbor frustrating interaction leading to the so called J_1-J2 Hamiltonian. We have investigated the zero temperature properties the spin-half J_1-J2 Heisenberg antiferromagnet on the square lattice using exact diagonalization and the recently developed Green Function Monte Carlo with Stochastic Reconfiguration technique [2]. The spin gap and the susceptibilities for the most important crystal symmetry breaking operators have been computed. A genuine and somehow unexpected ``plaquette RVB'', with spontaneously broken translation symmetry and no broken rotation symmetry, comes out from our numerical simulations as the most plausible ground state for J_2/J1 ~= 0.5 [3]. ^1 P. W. Anderson, Science 235, 1196 (1987). ^2 S. Sorella, Phys. Rev. Lett. 80, 4558 (1998); S. Sorella and L. Capriotti, Phys. Rev. B (in press). ^3 L. Capriotti and S. Sorella, cond-mat/9911161

  10. Multicanonical Monte Carlo simulations of anisotropic SU(3) and SU(4) Heisenberg models

    NASA Astrophysics Data System (ADS)

    Harada, Kenji; Kawashima, Naoki; Troyer, Matthias

    2009-03-01

    We present the results of multicanonical Monte Carlo simulations on two-dimensional anisotropic SU(3) and SU(4) Heisenberg models. In our previous study [K. Harada, et al., J. Phys. Soc. Jpn. 76, 013703 (2007)], we found evidence for a direct quantum phase transition from the valence-bond-solid(VBS) phase to the SU(3) symmetry breaking phase on the SU(3) model and we proposed the possibility of deconfined critical phenomena (DCP) [T. Senthil, et al., Science 303, 1490 (2004); T. Grover and T. Senthil, Phys. Rev. Lett. 98, 247202 (2007)]. Here we will present new results with an improved algorithm, using a multicanonical Monte Carlo algorithm. Using a flow method-like technique [A.B. Kuklov, et al., Annals of Physics 321, 1602 (2006)], we discuss the possibility of DCP in both models.

  11. Plaquette order in the SU(6) Heisenberg model on the honeycomb lattice

    NASA Astrophysics Data System (ADS)

    Nataf, Pierre; Lajkó, Miklós; Corboz, Philippe; Läuchli, Andreas M.; Penc, Karlo; Mila, Frédéric

    2016-05-01

    We revisit the SU(6) Heisenberg model on the honeycomb lattice, which has been predicted to be a chiral spin liquid by mean-field theory [G. Szirmai et al., Phys. Rev. A 84, 011611(R) (2011), 10.1103/PhysRevA.84.011611]. Using exact diagonalizations of finite clusters, infinite projected entangled pair state simulations, and variational Monte Carlo simulations based on Gutzwiller projected wave functions, we provide strong evidence that the model with one particle per site and nearest-neighbor exchange actually develops plaquette order. This is further confirmed by the investigation of the model with a ring-exchange term, which shows that there is a transition between the plaquette state and the chiral state at a finite value of the ring-exchange term.

  12. Modeling Migration of Chemical Impurities in Drinking Water Supply Systems

    NASA Astrophysics Data System (ADS)

    Mercea, P.; Tosa, V.; Kovacs, Katalin; Piringer, O.

    2010-09-01

    A numerical method based on finite differences was developed to solve the problem of impurities' migration from a hollow core multilayer cylinder (pipe) filled with water. The numerical method is based on finite differences (FD) and the developed application is presented. The migration modeling is focused on the estimation of water contamination in a single household over a long period of time (up to 50 years). The input parameters for the FD algorithm are generated by Monte-Carlo sampling of a short term water consumption pattern in the household.

  13. Ground-state energies of the nonlinear sigma model and the Heisenberg spin chains

    NASA Technical Reports Server (NTRS)

    Zhang, Shoucheng; Schulz, H. J.; Ziman, Timothy

    1989-01-01

    A theorem on the O(3) nonlinear sigma model with the topological theta term is proved, which states that the ground-state energy at theta = pi is always higher than the ground-state energy at theta = 0, for the same value of the coupling constant g. Provided that the nonlinear sigma model gives the correct description for the Heisenberg spin chains in the large-s limit, this theorem makes a definite prediction relating the ground-state energies of the half-integer and the integer spin chains. The ground-state energies obtained from the exact Bethe ansatz solution for the spin-1/2 chain and the numerical diagonalization on the spin-1, spin-3/2, and spin-2 chains support this prediction.

  14. The replica symmetric solution for orthogonally constrained Heisenberg model on Bethe lattice

    NASA Astrophysics Data System (ADS)

    Concetti, Francesco

    2017-02-01

    In this paper, we study the thermodynamic properties of a system of D-components classical Heisenberg spins lying on the vertices of a random regular graph, with an unconventional first neighbor non-random interaction J{{≤ft({{\\mathbf{S}}i}\\centerdot {{\\mathbf{S}}k}\\right)}2} . We can consider this model as a continuum version of anti-ferromagnetic D-states Potts model. We compute the paramagnetic free energy, using a new approach, presented in this paper for the first time, based on the replica method. Through the linear stability analysis, we obtain an instability line on the temperature-connectivity plane that provides a bound to the appearance of a phase transition. We also argue about the character of the instability observed.

  15. Exact ground state properties of the classical Heisenberg model for giant magnetic molecules

    SciTech Connect

    Axenovich, Maria; Luban, Marshall

    2001-03-01

    We find the exact ground state energy and magnetic moment for an arbitrary magnetic field H of the classical Heisenberg model of spins on the vertices of an icosidodecahedron. This model provides an accurate description of the magnetic properties of the giant paramagnetic molecule {l_brace}Mo{sub 72}Fe{sub 30}{r_brace} in which 30 Fe{sup 3+} ions are coupled via antiferromagnetic exchange. The strong frustration of the magnetic interaction in the molecule is relaxed when the angle between nearest-neighbor spins is 120{sup o}. We predict that the magnetic moment is linear with H until saturating at a critical field H{sub c}, and this is consistent with the results of a recent experiment at 0.46 K. We derive our results using a graph-theoretical construction and a special property, three-colorability, of the icosidodecahedron. We also consider spins on the vertices of an octahedron, icosahedron, and dodecahedron.

  16. Enhancing the Trace Norm and Bures Norm Measurement-Induced Nonlocality in the Heisenberg XYZ Model

    NASA Astrophysics Data System (ADS)

    Xie, Yu-Xia; Liu, Jing; Ma, Hong

    2016-11-01

    Nonlocality is one unique characteristic of quantum mechanics and an essential resource for quantum communication and computation. We investigate two measures of the well-defined geometric measurement-induced nonlocality (MIN) in the Heisenberg XYZ model, and found that considerable enhancement of the MINs can be achieved by tuning strength of the anisotropic parameter, the J z coupling, and the Dzyaloshinsky-Moriya (DM) interaction of the model. Particularly, the maxima of the two MINs can be obtained when the strength of the J z coupling or the DM interaction approaches infinity. We have also demonstrated the singular behaviors of the two MINs such as the nonunique states ordering and the sudden change behaviors.

  17. Effect of magnetic field on noncollinear magnetism in classical bilinear-biquadratic Heisenberg model

    NASA Astrophysics Data System (ADS)

    Pasrija, Kanika; Kumar, Sanjeev

    2016-05-01

    We present a Monte Carlo simulation study of a bilinear-biquadratic Heisenberg model on a two-dimensional square lattice in the presence of an external magnetic field. The study is motivated by the relevance of this simple model to the non-collinear magnetism and the consequent ferroelectric behavior in the recently discovered high-temperature multiferroic, cupric oxide (CuO). We show that an external magnetic field stabilizes a non-coplanar magnetic phase, which is characterized by a finite ferromagnetic moment along the direction of the applied magnetic field and a spiral spin texture if projected in the plane perpendicular to the magnetic field. Real-space analysis highlights a coexistence of non-collinear regions with ferromagnetic clusters. The results are also supported by simple variational calculations.

  18. Magnetic quantum phase transitions of the two-dimensional antiferromagnetic J1-J2 Heisenberg model

    NASA Astrophysics Data System (ADS)

    Cysne, T. P.; Silva Neto, M. B.

    2015-11-01

    We obtain the complete magnetic phase diagram of the two-dimensional antiferromagnetic J1\\text-J2 Heisenberg model, 0≤ α=J_2/J1≤1 , within the framework of the O(N) nonlinear sigma model. We find two magnetically ordered phases, one with Néel order, for α ≤ 0.4 , and another with collinear order, for α≥ 0.6 , separated by a nonmagnetic region, for 0.4≤ α ≤ 0.6 , where a gapped spin liquid is found. The transition at α=0.4 is of the second order while the one at α=0.6 is of the first order and the spin gaps cross at α=0.5 . Our results are exact at N → ∞ and agree with numerical results from different methods.

  19. Multi-Zone Modeling of Ion-Implanted Impurity Redistribution.

    NASA Astrophysics Data System (ADS)

    Araujo, Carlos Alberto Paz De.

    Implanted impurity redistribution has been observed during the annealing step of many ion-implanted materials. Throughout the ion-implantation literature, experimental evidence suggests some position dependence in the redistribution process. Specifically, the tail region of ion-implanted impurity profiles usually exhibit fast diffusion during annealing whereas the near-surface region shows slow diffusion. To date, redistribution models have failed to include this spacial dependence in the diffusion coefficient of ion -implanted impurities. Analytical expressions for the post -annealing profile are usually found from oversimplified redistribution models that employ Fick's second law with a reflecting surface boundary condition and a homogeneous semi-infinite medium. This modeling scheme is not capable to accommodate regions of high or low redistribution because of the restriction of a single diffusion constant. In general the ideal gaussian LSS profile is assumed as the initial condition rendering an analytic solution to the simple diffusion model that is capable of modeling only gaussian broadening. The approach taken in the present work is to model the ion-implanted substrate as a stratified medium with zones where a local diffusion equation is obeyed. An effective diffusion coefficient is defined within each zone with the intent to lump local disturbances such as defects and precipitates. Thus, regions of low or high redistribution are modeled by zones of large or small effective diffusion coefficients. Because it is not always possible to have an analytical expression for the pre-annealing profile the multi-zone modeling scheme developed in this work accepts any type of initial condition. In order to accomplish this level of generality the Crank-Nicolson numerical formula is used to solve the multi-zone equations. Also, the Crout-Doolittle matrix reduction algorithm is utilized to reduce the computation time. The multi-zone modeling scheme is tested for the case

  20. Fermionology in the Kondo-Heisenberg model: the case of CeCoIn5

    NASA Astrophysics Data System (ADS)

    Zhong, Yin; Zhang, Lan; Lu, Han-Tao; Luo, Hong-Gang

    2015-09-01

    The Fermi surface of heavy electron systems plays a fundamental role in understanding their variety of puzzling phenomena, for example, quantum criticality, strange metal behavior, unconventional superconductivity and even enigmatic phases with yet unknown order parameters. The spectroscopy measurement of the typical heavy fermion superconductor CeCoIn5 has demonstrated multi-Fermi surface structure, which has not been studied in detail theoretically in a model system like the Kondo-Heisenberg model. In this work, we take a step toward such a theoretical model by revisiting the Kondo-Heisenberg model. It is found that the usual self-consistent calculation cannot reproduce the fermionology of the experimental observation of the system due to the sign binding between the hopping of the conduction electrons and the mean-field valence-bond order. To overcome such inconsistency, the mean-field valence-bond order is considered as a free/fitting parameter to correlate them with real-life experiments as performed in recent experiments [M.P. Allan, F. Massee, D.K. Morr, J. Van Dyke, A.W. Rost, A.P. Mackenzie, C. Petrovic, J.C. Davis, Nat. Phys. 9, 468 (2013); J. Van Dyke, F. Massee, M.P. Allan, J.C. Davis, C. Petrovic, D.K. Morr, Proc. Natl. Acad. Sci. 111, 11663 (2014)], which also explicitly reflects the intrinsic dispersion of local electrons observed in experimental measurements. Given the fermionology, the calculated effective mass enhancement, entropy, superfluid density and Knight shift are all in qualitative agreement with the experimental results of CeCoIn5, which confirms our assumption. Our result supports a d_{x^2 - y^2 }-wave pairing structure in the heavy fermion material CeCoIn5.

  1. A quantum fidelity study of the anisotropic next-nearest-neighbour triangular lattice Heisenberg model.

    PubMed

    Thesberg, Mischa; Sørensen, Erik S

    2014-10-22

    Ground- and excited-state quantum fidelities in combination with generalized quantum fidelity susceptibilites, obtained from exact diagonalizations, are used to explore the phase diagram of the anisotropic next-nearest-neighbour triangular Heisenberg model. Specifically, the J'-J2 plane of this model, which connects the J1-J2 chain and the anisotropic triangular lattice Heisenberg model, is explored using these quantities. Through the use of a quantum fidelity associated with the first excited-state, in addition to the conventional ground-state fidelity, the BKT-type transition and Majumdar-Ghosh point of the J1-J2 chain (J'=0) are found to extend into the J'-J2 plane and connect with points on the J2=0 axis thereby forming bounded regions in the phase diagram. These bounded regions are then explored through the generalized quantum fidelity susceptibilities χρ, χ₁₂₀°, χD and χCAF which are associated with the spin stiffness, 120° spiral order parameter, dimer order parameter and collinear antiferromagnetic order parameter respectively. These quantities are believed to be extremely sensitive to the underlying phase and are thus well suited for finite-size studies. Analysis of the fidelity susceptibilities suggests that the J', J2≪J phase of the anisotropic triangular model is either a collinear antiferromagnet or possibly a gapless disordered phase that is directly connected to the Luttinger phase of the J1-J2 chain. Furthermore, the outer region is dominated by incommensurate spiral physics as well as dimer order.

  2. Heisenberg's observability principle

    NASA Astrophysics Data System (ADS)

    Wolff, Johanna

    2014-02-01

    Werner Heisenberg's 1925 paper 'Quantum-theoretical re-interpretation of kinematic and mechanical relations' marks the beginning of quantum mechanics. Heisenberg famously claims that the paper is based on the idea that the new quantum mechanics should be 'founded exclusively upon relationships between quantities which in principle are observable'. My paper is an attempt to understand this observability principle, and to see whether its employment is philosophically defensible. Against interpretations of 'observability' along empiricist or positivist lines I argue that such readings are philosophically unsatisfying. Moreover, a careful comparison of Heisenberg's reinterpretation of classical kinematics with Einstein's argument against absolute simultaneity reveals that the positivist reading does not fit with Heisenberg's strategy in the paper. Instead the appeal to observability should be understood as a specific criticism of the causal inefficacy of orbital electron motion in Bohr's atomic model. I conclude that the tacit philosophical principle behind Heisenberg's argument is not a positivistic connection between observability and meaning, but the idea that a theory should not contain causally idle wheels.

  3. Spin excitations and thermodynamics of the antiferromagnetic Heisenberg model on the layered honeycomb lattice

    NASA Astrophysics Data System (ADS)

    Vladimirov, Artem A.; Ihle, Dieter; Plakida, Nikolay M.

    2017-03-01

    We present a spin-rotation-invariant Green-function theory for the dynamic spin susceptibility in the spin-1/2 antiferromagnetic Heisenberg model on a stacked honeycomb lattice. Employing a generalized mean-field approximation for arbitrary temperatures, the thermodynamic quantities (two-spin correlation functions, internal energy, magnetic susceptibility, staggered magnetization, Néel temperature, correlation length) and the spin-excitation spectrum are calculated by solving a coupled system of self-consistency equations for the correlation functions. The temperature dependence of the magnetic (uniform static) susceptibility is ascribed to antiferromagnetic short-range order. The Néel temperature is calculated for arbitrary interlayer couplings. Our results are in a good agreement with numerical computations for finite clusters and with available experimental data on the β-Cu2V2O2 compound.

  4. Phase diagram of the classical Heisenberg model in a trimodal random field distribution

    NASA Astrophysics Data System (ADS)

    Santos-Filho, A.; Albuquerque, D. F. de; Santos-Filho, J. B.; Batista, T. S. Araujo

    2016-11-01

    The classical spin 1 / 2 Heisenberg model on a simple cubic lattice, with fluctuating bond interactions between nearest neighbors and in the presence of a random magnetic field, is investigated by effective field theory based on two-spin cluster. The random field is drawn from the asymmetric and anisotropic trimodal probability distribution. The fluctuating bond is extracted from the symmetric and anisotropic bimodal probability. We estimate the transition temperatures, and the phase diagram in the Tc- h, Tc- p and Tc - α planes. We observe that the temperature of the tricritical point decreases with the increase of disorder in exchange interactions until the system ceases to display tricritical behavior. The disorder of the interactions and reentrant phenomena depends on the trimodal distribution of the random field.

  5. Scaling of Entanglement Entropy for the Heisenberg Model on Clusters Joined by Point Contacts

    NASA Astrophysics Data System (ADS)

    Friedman, B. A.; Levine, G. C.

    2016-11-01

    The scaling of entanglement entropy for the nearest neighbor antiferromagnetic Heisenberg spin model is studied computationally for clusters joined by a single bond. Bisecting the balanced three legged Bethe cluster, gives a second Renyi entropy and the valence bond entropy which scales as the number of sites in the cluster. For the analogous situation with square clusters, i.e. two L × L clusters joined by a single bond, numerical results suggest that the second Renyi entropy and the valence bond entropy scales as L. For both systems, the environment and the system are connected by the single bond and interaction is short range. The entropy is not constant with system size as suggested by the area law.

  6. Effect of quantum phase transition on spin transport in the spatially frustrated Heisenberg model

    NASA Astrophysics Data System (ADS)

    Lima, L. S.

    2017-03-01

    We have used the Schwinger's boson theory to study the spin transport in the anisotropic two-dimensional spatially frustrated Heisenberg antiferromagnetic model in the square lattice. Our results show a sudden change in the AC spin conductivity σreg (ω) in the quantum phase transition point, where we have the gap of the system going to zero at critical point Dc=0. We have found a sudden change for a superconductor state in the DC limit ω → 0 independent of the value of the Drude's weight found in the quantum phase transition point. Away from it, we have obtained that the behavior of the spin conductivity changes for single peak at ω =ωp and in this case, σreg (ω) goes to zero in small ω and large ω limits.

  7. EuCo2P2: A Model Molecular-Field Helical Heisenberg Antiferromagnet

    DOE PAGES

    Sangeetha, N. S.; Cuervo-Reyes, Eduardo; Pandey, Abhishek; ...

    2016-07-19

    The metallic compound EuCo2P2 with the body-centered tetragonal ThCr2Si2 structure containing Eu spins-7/2 was previously shown from single-crystal neutron diffraction measurements to exhibit a helical antiferromagnetic (AFM) structure below TN=66.5 K with the helix axis along the c axis and with the ordered moments aligned within the ab plane. Here we report crystallography, electrical resistivity, heat capacity, magnetization, and magnetic susceptibility measurements on single crystals of this compound. We demonstrate that EuCo2P2 is a model molecular-field helical Heisenberg antiferromagnet from comparisons of the anisotropic magnetic susceptibility χ, high-field magnetization, and magnetic heat capacity of EuCo2P2 single crystals at temperature T≤TNmore » with the predictions of our recent formulation of molecular-field theory. Values of the Heisenberg exchange interactions between the Eu spins are derived from the data. The low-T magnetic heat capacity ~T3 arising from spin-wave excitations with no anisotropy gap is calculated and found to be comparable to the lattice heat capacity. The density of states at the Fermi energy of EuCo2P2 and the related compound BaCo2P2 are found from the heat capacity data to be large, 10 and 16 states/eV per formula unit for EuCo2P2 and BaCo2P2, respectively. These values are enhanced by a factor of ~2.5 above those found from DFT electronic structure calculations for the two compounds. Additionally, the calculations also find ferromagnetic Eu–Eu exchange interactions within the ab plane and AFM interactions between Eu spins in nearest- and next-nearest planes, in agreement with the MFT analysis of χab(T≤TN).« less

  8. EuCo2P2 : A model molecular-field helical Heisenberg antiferromagnet

    NASA Astrophysics Data System (ADS)

    Sangeetha, N. S.; Cuervo-Reyes, Eduardo; Pandey, Abhishek; Johnston, D. C.

    2016-07-01

    The metallic compound EuCo2P2 with the body-centered tetragonal ThCr2Si2 structure containing Eu spins-7/2 was previously shown from single-crystal neutron diffraction measurements to exhibit a helical antiferromagnetic (AFM) structure below TN=66.5 K with the helix axis along the c axis and with the ordered moments aligned within the a b plane. Here we report crystallography, electrical resistivity, heat capacity, magnetization, and magnetic susceptibility measurements on single crystals of this compound. We demonstrate that EuCo2P2 is a model molecular-field helical Heisenberg antiferromagnet from comparisons of the anisotropic magnetic susceptibility χ , high-field magnetization, and magnetic heat capacity of EuCo2P2 single crystals at temperature T ≤TN with the predictions of our recent formulation of molecular-field theory. Values of the Heisenberg exchange interactions between the Eu spins are derived from the data. The low-T magnetic heat capacity ˜T3 arising from spin-wave excitations with no anisotropy gap is calculated and found to be comparable to the lattice heat capacity. The density of states at the Fermi energy of EuCo2P2 and the related compound BaCo2P2 are found from the heat capacity data to be large, 10 and 16 states/eV per formula unit for EuCo2P2 and BaCo2P2 , respectively. These values are enhanced by a factor of ˜2.5 above those found from DFT electronic structure calculations for the two compounds. The calculations also find ferromagnetic Eu-Eu exchange interactions within the a b plane and AFM interactions between Eu spins in nearest- and next-nearest planes, in agreement with the MFT analysis of χa b(T ≤TN) .

  9. Honeycomb-Lattice Heisenberg-Kitaev Model in a Magnetic Field: Spin Canting, Metamagnetism, and Vortex Crystals

    NASA Astrophysics Data System (ADS)

    Janssen, Lukas; Andrade, Eric C.; Vojta, Matthias

    2016-12-01

    The Heisenberg-Kitaev model is a paradigmatic model to describe the magnetism in honeycomb-lattice Mott insulators with strong spin-orbit coupling, such as A2IrO3 (A =Na , Li ) and α -RuCl3 . Here, we study in detail the physics of the Heisenberg-Kitaev model in an external magnetic field. Using a combination of Monte Carlo simulations and spin-wave theory, we map out the classical phase diagram for different directions of the magnetic field. Broken SU(2) spin symmetry renders the magnetization process rather complex, with sequences of phases and metamagnetic transitions. In particular, we find various large-unit-cell and multi-Q phases including a vortex-crystal phase for a field in the [111 ] direction. We also discuss quantum corrections in the high-field phase.

  10. Honeycomb-Lattice Heisenberg-Kitaev Model in a Magnetic Field: Spin Canting, Metamagnetism, and Vortex Crystals.

    PubMed

    Janssen, Lukas; Andrade, Eric C; Vojta, Matthias

    2016-12-30

    The Heisenberg-Kitaev model is a paradigmatic model to describe the magnetism in honeycomb-lattice Mott insulators with strong spin-orbit coupling, such as A_{2}IrO_{3} (A=Na, Li) and α-RuCl_{3}. Here, we study in detail the physics of the Heisenberg-Kitaev model in an external magnetic field. Using a combination of Monte Carlo simulations and spin-wave theory, we map out the classical phase diagram for different directions of the magnetic field. Broken SU(2) spin symmetry renders the magnetization process rather complex, with sequences of phases and metamagnetic transitions. In particular, we find various large-unit-cell and multi-Q phases including a vortex-crystal phase for a field in the [111] direction. We also discuss quantum corrections in the high-field phase.

  11. Impurity doping effects on the orbital thermodynamic properties of hydrogenated graphene, graphane, in Harrison model

    NASA Astrophysics Data System (ADS)

    Yarmohammadi, Mohsen

    2016-12-01

    Using the Harrison model and Green's function technique, impurity doping effects on the orbital density of states (DOS), electronic heat capacity (EHC) and magnetic susceptibility (MS) of a monolayer hydrogenated graphene, chair-like graphane, are investigated. The effect of scattering between electrons and dilute charged impurities is discussed in terms of the self-consistent Born approximation. Our results show that the graphane is a semiconductor and its band gap decreases with impurity. As a remarkable point, comparatively EHC reaches almost linearly to Schottky anomaly and does not change at low temperatures in the presence of impurity. Generally, EHC and MS increases with impurity doping. Surprisingly, impurity doping only affects the salient behavior of py orbital contribution of carbon atoms due to the symmetry breaking.

  12. Kitaev-Heisenberg model on a honeycomb lattice: possible exotic phases in iridium oxides A2IrO3.

    PubMed

    Chaloupka, Jirí; Jackeli, George; Khaliullin, Giniyat

    2010-07-09

    We derive and study a spin one-half Hamiltonian on a honeycomb lattice describing the exchange interactions between Ir4+ ions in a family of layered iridates A2IrO3 (A=Li,Na). Depending on the microscopic parameters, the Hamiltonian interpolates between the Heisenberg and exactly solvable Kitaev models. Exact diagonalization and a complementary spin-wave analysis reveal the presence of an extended spin-liquid phase near the Kitaev limit and a conventional Néel state close to the Heisenberg limit. The two phases are separated by an unusual stripy antiferromagnetic state, which is the exact ground state of the model at the midpoint between two limits.

  13. One-dimensional spin-1 ferromagnetic Heisenberg model with exchange anisotropy and single-ion anisotropy under external magnetic field

    NASA Astrophysics Data System (ADS)

    Song, Chuang-Chuang; Chen, Yuan; Liu, Ming-Wei

    2010-01-01

    The magnetic properties of the one-dimensional spin-1 ferromagnetic Heisenberg model are investigated by Green's function method. The magnetic properties of the system are treated by the random phase approximation for the exchange interaction term, and the Anderson-Callen approximation for the single-ion anisotropy term. The critical temperature, magnetization, and susceptibility are found to be dependent of the anisotropies. Our results are in agreement with the other theoretical results.

  14. Effects of a perpendicular magnetic field in the dipolar Heisenberg model with dominant exchange interaction.

    PubMed

    Abu-Labdeh, A M; MacIsaac, A B; De'Bell, K

    2011-07-27

    The effects of a uniform magnetic field on the phase diagram of the dipolar Heisenberg model with a dominant antiferromagnetic exchange interaction have been investigated. The model consists of a square lattice of classical spin vectors, where the spins interact through an antiferromagnetic exchange interaction of strength J and a dipole-dipole interaction of strength g. The spins couple to a magnetic surface anisotropy of strength κ and to an applied external magnetic field of strength H. The external field is applied perpendicular to the plane of the lattice. From extensive Monte Carlo simulations, representative magnetic phase diagrams have been determined as a function of the ratios κ/g and T/g, where T is temperature, and at three different ratios of H/g (H/g = 10, 20, 27). These results are compared to the previously investigated case of H/g = 0 and to analytic calculations for the ground state energies. The nature of the equilibrium phases and order of the phase boundaries separating them are considered and changes due to the strength of the applied field are highlighted.

  15. Quantum entanglement and criticality of the antiferromagnetic Heisenberg model in an external field.

    PubMed

    Liu, Guang-Hua; Li, Ruo-Yan; Tian, Guang-Shan

    2012-06-27

    By Lanczos exact diagonalization and the infinite time-evolving block decimation (iTEBD) technique, the two-site entanglement as well as the bipartite entanglement, the ground state energy, the nearest-neighbor correlations, and the magnetization in the antiferromagnetic Heisenberg (AFH) model under an external field are investigated. With increasing external field, the small size system shows some distinct upward magnetization stairsteps, accompanied synchronously with some downward two-site entanglement stairsteps. In the thermodynamic limit, the two-site entanglement, as well as the bipartite entanglement, the ground state energy, the nearest-neighbor correlations, and the magnetization are calculated, and the critical magnetic field h(c) = 2.0 is determined exactly. Our numerical results show that the quantum entanglement is sensitive to the subtle changing of the ground state, and can be used to describe the magnetization and quantum phase transition. Based on the discontinuous behavior of the first-order derivative of the entanglement entropy and fidelity per site, we think that the quantum phase transition in this model should belong to the second-order category. Furthermore, in the magnon existence region (h < 2.0), a logarithmically divergent behavior of block entanglement which can be described by a free bosonic field theory is observed, and the central charge c is determined to be 1.

  16. Modeling of the Microchemistry for Diffusion of Selected Impurities in Uranium

    SciTech Connect

    Kirkpatrick, J. R.; Bullock, J.S. IV

    2001-09-01

    Unalloyed metallic uranium used in some work done at Y-12 contains small quantities of impurities, the three most significant of which are carbon, iron, and silicon. During metallurgical processing, as the metal cools from a molten condition towards room temperature, the metallic matrix solution becomes supersaturated in each of the impurities whose concentration exceeds the solubility limit. Many impurity atoms form compounds with uranium that precipitate out of the solution, thus creating and growing inclusions. The objective of the present work is to study the distribution of impurity atoms about some of the inclusions, with a view toward examining the effect of the interaction between inclusions on the impurity atom distribution. The method used is time-dependent mass diffusion from the supersaturated solution to the surfaces of the inclusions. Micrographs of metal samples suggest that the inclusions form in successive stages. After each inclusion forms, it begins to draw impurity atoms from its immediate vicinity, thus altering the amounts and distributions of impurity atoms available for formation and growth of later inclusions. In the present work, a one-dimensional spherical approximation was used to simulate inclusions and their regions of influence. A first set of calculations was run to simulate the distribution of impurity atoms about the largest inclusions. Then, a second set of calculations was run to see how the loss of impurity atoms to the largest inclusions might affect the distribution of impurity atoms around the next stage of inclusions. Plots are shown for the estimated distributions of impurity atoms in the region of influence about the inclusions for the three impurities studied. The authors believe that these distributions are qualitatively correct. However, there is enough uncertainty about precisely when inclusions nucleate and begin to grow that one should not put too much reliance on the quantitative results. This work does provide a

  17. Two-Step Inverse Modeling for Estimation of Channel Impurity Pile-up

    NASA Astrophysics Data System (ADS)

    Nagumo, Toshiharu; Takeuchi, Kiyoshi; Akiyama, Yutaka; Hane, Masami

    2008-04-01

    A scheme for estimating the amount of channel impurity pile-up using inverse modeling assuming a simplified effective impurity profile is proposed. Impurity profile is divided into deep and surface regions, and they are evaluated in two steps. In the first step, the impurity profile in the deep region is determined using the shift of threshold voltage, and then in the second step, the impurity profile in the surface region is determined using the threshold voltage. By taking drain-induced barrier lowering (DIBL) into account, this scheme can be used to estimate the effective impurity profile in short-channel devices, and thus, can be used to evaluate the gate length dependence of the channel impurity pile-up. Evaluated results on n-type metal-oxide-semiconductor field-effect transistors (MOSFETs) indicate that the impurity pile-up is strong and gate-length-dependent in spike-annealed MOSFETs, whereas laser-annealed MOSFETs show almost no impurity pile-up. The proposed scheme can be used to clearly detect such process condition dependence, and therefore, is helpful for process optimization.

  18. Thermal entanglement of a spin-1/2 Ising-Heisenberg model on a symmetrical diamond chain.

    PubMed

    Ananikian, N S; Ananikyan, L N; Chakhmakhchyan, L A; Rojas, Onofre

    2012-06-27

    The entanglement quantum properties of a spin-1/2 Ising-Heisenberg model on a symmetrical diamond chain were analyzed. Due to the separable nature of the Ising-type exchange interactions between neighboring Heisenberg dimers, calculation of the entanglement can be performed exactly for each individual dimer. Pairwise thermal entanglement was studied in terms of the isotropic Ising-Heisenberg model and analytical expressions for the concurrence (as a measure of bipartite entanglement) were obtained. The effects of external magnetic field H and next-nearest neighbor interaction J(m) between nodal Ising sites were considered. The ground state structure and entanglement properties of the system were studied in a wide range of coupling constant values. Various regimes with different values of ground state entanglement were revealed, depending on the relation between competing interaction strengths. Finally, some novel effects, such as the two-peak behavior of concurrence versus temperature and coexistence of phases with different values of magnetic entanglement, were observed.

  19. Quantum correlation dynamics in a two-qubit Heisenberg XYZ model with decoherence

    NASA Astrophysics Data System (ADS)

    Yang, Guo-Hui; Zhang, Bing-Bing; Li, Lei

    2015-06-01

    Quantum correlation dynamics in an anisotropic Heisenberg XYZ model under decoherence is investigated by making use of concurrence C and quantum discord (QD). Firstly, we show that both the concurrence and QD exhibit oscillation with time whereas a remarkable difference between them is presented: there is an “entanglement intermittently sudden death” phenomenon in the concurrence but not in the QD, which is valid for all the initial states of this system. Also, the interval time of entanglement sudden death is found to be strongly dependent on the initial states, the inhomogeneous magnetic field b and the anisotropic parameter Δ. Then, it implies that the steady concurrence and QD can be obtained in the long-time limit, which means that the environmental decoherence cannot entirely destroy the quantum correlation, the variation of the uniform magnetic field B and the anisotropic parameter can change the magnitude of the steady concurrence and QD evidently whereas the parameter b cannot. In addition, based on the analysis of the steady concurrence and QD with t →∞, we give the reason why the magnitude of the steady concurrence and QD is so complicated with the change of the parameters B and Δ, whereas the parameter b is independent of the steady concurrence and QD. Project supported by the Natural Science Foundation for Young Scientists of Shanxi Province, China (Grant No. 2012021003-3) and the Special Funds of the National Natural Science Foundation of China (Grant No. 11247247).

  20. Pairing Symmetry of Heavy Fermion Superconductivity in the Two-Dimensional Kondo—Heisenberg Lattice Model

    NASA Astrophysics Data System (ADS)

    Liu, Yu; Zhang, Guang-Ming; Yu, Lu

    2014-08-01

    In the two-dimensional Kondo—Heisenberg lattice model away from half-filled, the local antiferromagnetic exchange coupling can provide the pairing mechanism of quasiparticles via the Kondo screening effect, leading to the heavy fermion superconductivity. We find that the pairing symmetry strongly depends on the Fermi surface (FS) structure in the normal metallic state. When JH/JK is very small, the FS is a small hole-like circle around the corner of the Brillouin zone, and the s-wave pairing symmetry has a lower ground state energy. For the intermediate coupling values of JH/JK, the extended s-wave pairing symmetry gives the favored ground state. However, when JH/JK is larger than a critical value, the FS transforms into four small hole pockets crossing the boundary of the magnetic Brillouin zone, and the d-wave pairing symmetry becomes more favorable. In that regime, the resulting superconducting state is characterized by either a nodal d-wave or nodeless d-wave state, depending on the conduction electron filling factor as well. A continuous phase transition exists between these two states. This result may be related to the phase transition of the nodal d-wave state to a fully gapped state, which has recently been observed in Yb-doped CeCoIn5.

  1. Dynamical structure factors and excitation modes of the bilayer Heisenberg model

    NASA Astrophysics Data System (ADS)

    Lohöfer, M.; Coletta, T.; Joshi, D. G.; Assaad, F. F.; Vojta, M.; Wessel, S.; Mila, F.

    2015-12-01

    Using quantum Monte Carlo simulations along with higher-order spin-wave theory, bond-operator and strong-coupling expansions, we analyze the dynamical spin structure factor of the spin-half Heisenberg model on the square-lattice bilayer. We identify distinct contributions from the low-energy Goldstone modes in the magnetically ordered phase and the gapped triplon modes in the quantum disordered phase. In the antisymmetric (with respect to layer inversion) channel, the dynamical spin structure factor exhibits a continuous evolution of spectral features across the quantum phase transition, connecting the two types of modes. Instead, in the symmetric channel, we find a depletion of the spectral weight when moving from the ordered to the disordered phase. While the dynamical spin structure factor does not exhibit a well-defined distinct contribution from the amplitude (or Higgs) mode in the ordered phase, we identify an only marginally damped amplitude mode in the dynamical singlet structure factor, obtained from interlayer bond correlations, in the vicinity of the quantum critical point. These findings provide quantitative information in direct relation to possible neutron or light scattering experiments in a fundamental two-dimensional quantum-critical spin system.

  2. Investigations of the Quantum Correlation in Two-Qubit Heisenberg XYZ Model with Decoherence

    NASA Astrophysics Data System (ADS)

    Guo-Hui, Yang

    2017-03-01

    Quantum correlation dynamics in an anisotropic Heisenberg XYZ model under decoherence is investigated with the use of concurrence C and quantum discord (QD). With the Werner state as the initial state, we discuss the influence of mixture degree r on the dynamics. There are some difference between the time evolution behaviors of these two correlation measures with different value of r. For 0 ≤ r ≤ 1/3, there exists quantum discord but no entanglement; For 1/3< r<1, there is a "entanglement sudden death and birth" phenomenon in the concurrence but not in the QD; For r=1, there is one interesting thing that the concurrence decays from 1 to a minimum value close to 0 but the QD vanish. In addition, we have investigated the influence of different parameters on the two correlation measures. It has been found that, the concurrence and QD both exhibit osillatory behaviors with the time evolution, which is independent on the magnetic field B and the coupling coefficient J z . However, the Dzyaloshinskii-Moriya interaction (D) and coupling coefficient J have strong influence on concurrence and QD. With the increasing of the D or J, the frequency of the oscillation getting larger. When time is fixed, with the increasing of D or J, the concurrence and QD change periodically.

  3. Zero-temperature phase diagram of the classical Kane-Mele-Heisenberg model

    NASA Astrophysics Data System (ADS)

    Zare, Mohammad H.; Fazileh, Farhad; Shahbazi, Farhad

    2013-06-01

    The classical phase diagram of the Kane-Mele-Heisenberg model is obtained using three complementary methods: Luttinger-Tisza, variational minimization, and the iterative minimization method. Six distinct phases were obtained in the space of the couplings. Three phases are commensurate with long-range ordering: planar Néel states in horizontal plane (phase I), planar states in the plane vertical to the horizontal plane (phase VI), and collinear states normal to the horizontal plane (phase II). However, the other three are infinitely degenerate due to the frustrating competition between the couplings, and they are characterized by a manifold of incommensurate wave vectors. These phases are planar helical states in a horizontal plane (phase III), planar helical states in a vertical plane (phase IV), and non-coplanar states (phase V). Employing the linear spin-wave analysis, it is found that the quantum fluctuations select a set of symmetrically equivalent states in phase III through the quantum order-by-disorder mechanism. Based on some heuristic arguments, it is argued that the same scenario may also occur in the other two frustrated phases VI and V.

  4. The completeness problem in the impurity Anderson model

    NASA Astrophysics Data System (ADS)

    Lobo, T.; Figueira, M. S.; Franco, R.; Silva-Valencia, J.; Foglio, M. E.

    2007-09-01

    With the recent development of the nanoscopic technology, the impurity Anderson model (AIM) was experimentally realized in quantum dot devices, and there is renewed interest in the study of the Kondo physics of the AIM. Several Green's functions approximations by the equation of motion method (EOM), that incorporates the Kondo effect through a digamma function, have been presented in the literature as an adequate tool to describe, at least qualitatively, the Kondo effect. However, these approximations present several drawbacks: they are no longer valid as the temperature decreases below the Kondo temperature, because the logarithmic divergence of the digamma function makes the spectral density at the chemical potential to vanish, and the Friedel sum rule and the completeness in the occupation numbers are not fulfilled. In this work we present a critical discussion comparing the results of digamma approximations GF with the atomic approach, recently developed by some of us, that satisfy the completeness and the Friedel sum rule. We present results for the density of states, the Friedel sum rule and the completeness.

  5. Toward understanding and modeling of impurity gettering in silicon

    SciTech Connect

    Tan, Teh Y.; Gafiteanu, R.; Goesele, U.M.

    1995-08-01

    Gettering of harmful impurities away from the device active regions has already become an integral part of manufacturing integrated circuits (IC) using Czochralski (CZ) Si wafers, and is experiencing an increasing importance in Si solar cell fabrications for improving the cell efficiency. Gettering consists of (1) the creation of suitable gettering sites; and (2) the gettering processes of contaminants. Requirements for successful gettering differ between the IC and solar cell cases, because ICs are monolithic devices situated at the Si wafer surfaces while solar cells are bulk devices, and because the Si substrate materials used are different. For IC fabrications, the method used is that of intrinsic or internal gettering (IG) which utilizes oxygen precipitates and their associated defects in the CZ Si wafer bulk as gettering sites. Because of the bulk nature of IG sites, the scheme cannot be used also for solar cells. Only some kind of extrinsic or external gettering (EG) schemes with gettering sites located at the wafer surface regions can be used for solar cells. The gettering of the harmful contaminants, usually metals, to the gettering region involves the metal dissolution from precipitated state, the metal atom diffusion to and the stabilization at the gettering sites. A mathematical model of the gettering process is presented.

  6. Monte Carlo simulations of intragrain spin effects in a quasi-2D Heisenberg model with uniaxial anisotropy.

    PubMed

    Leblanc, M D; Whitehead, J P; Plumer, M L

    2013-05-15

    A combination of Metropolis and modified Wolff cluster algorithms is used to examine the impact of uniaxial single-ion anisotropy on the phase transition to ferromagnetic order of Heisenberg macrospins on a 2D square lattice. This forms the basis of a model for granular perpendicular recording media where macrospins represent the magnetic moment of grains. The focus of this work is on the interplay between anisotropy D, intragrain exchange J' and intergrain exchange J on the ordering temperature T(C) and extends our previous reported analysis of the granular Ising model. The role of intragrain degrees of freedom in heat assisted magnetic recording is discussed.

  7. Monte Carlo simulations of intragrain spin effects in a quasi-2D Heisenberg model with uniaxial anisotropy

    NASA Astrophysics Data System (ADS)

    Leblanc, M. D.; Whitehead, J. P.; Plumer, M. L.

    2013-05-01

    A combination of Metropolis and modified Wolff cluster algorithms is used to examine the impact of uniaxial single-ion anisotropy on the phase transition to ferromagnetic order of Heisenberg macrospins on a 2D square lattice. This forms the basis of a model for granular perpendicular recording media where macrospins represent the magnetic moment of grains. The focus of this work is on the interplay between anisotropy D, intragrain exchange J‧ and intergrain exchange J on the ordering temperature TC and extends our previous reported analysis of the granular Ising model. The role of intragrain degrees of freedom in heat assisted magnetic recording is discussed.

  8. Comparison between spin restricted and unrestricted post-Hartree—Fock calculations of effective exchange integrals in Ising and Heisenberg models

    NASA Astrophysics Data System (ADS)

    Yamaguchi, K.; Okumura, M.; Mori, W.; Maki, J.; Takada, K.; Noro, T.; Tanaka, K.

    1993-07-01

    Spin-restricted and unrestricted post-Hartree—Fock calculations were carried out for clusters of triplet methylene and nitroxide radicals. The UHF-based methods such as UMP and QCISD followed by approximate spin projection provide reasonable energy differences between the high-and low-spin states of these species. They are close to the corresponding values from spin-restricted multi-reference (MR) approaches such as CASSCF and second-order (SO) CI. Implications of SOCI and MRSDCI results are discussed in relation to the size inconsistency erros involved in ab initio calculations of weak interaction energies, such as the effective exchange integrals in Ising and Heisenberg models.

  9. Presence or absence of order by disorder in a highly frustrated region of the spin-1/2 Ising-Heisenberg model on triangulated Husimi lattices.

    PubMed

    Strečka, Jozef; Ekiz, Cesur

    2015-05-01

    The geometrically frustrated spin-1/2 Ising-Heisenberg model on triangulated Husimi lattices is exactly solved by combining the generalized star-triangle transformation with the method of exact recursion relations. The ground-state and finite-temperature phase diagrams are rigorously calculated along with both sublattice magnetizations of the Ising and Heisenberg spins. It is evidenced that the Ising-Heisenberg model on triangulated Husimi lattices with two or three interconnected triangles-in-triangles units displays in a highly frustrated region a quantum disorder irrespective of temperature, whereas the same model on triangulated Husimi lattices with a greater connectivity of triangles-in-triangles units exhibits at low enough temperatures an outstanding quantum order due to the order-by-disorder mechanism. The quantum reduction of both sublattice magnetizations in the peculiar quantum ordered state gradually diminishes upon increasing the coordination number of the underlying Husimi lattice.

  10. Kinetic model of phase separation in binary mixtures with hard mobile impurities.

    PubMed

    Ginzburg, V V; Peng, G; Qiu, F; Jasnow, D; Balazs, A C

    1999-10-01

    We develop a mean-field rate-equation model for the kinetics of phase separation in binary mixtures with hard mobile impurities. For impurities preferentially wet by one of the components, the phase separation is arrested in the late stage. The "steady-state" domain size depends strongly on both the particle diffusion constant and the particle concentration. We compare theoretical results with the simulation data and find good qualitative agreement.

  11. Classification of magnons in rotated ferromagnetic Heisenberg model and their competing responses in transverse fields

    NASA Astrophysics Data System (ADS)

    Sun, Fadi; Ye, Jinwu; Liu, Wu-Ming

    2016-07-01

    In this paper, we study the rotated ferromagnetic Heisenberg model (RFHM) in two different transverse fields, hx and hz, which can be intuitively visualized as studying spin-orbit coupling (SOC) effects in two-dimensional (2D) Ising or anisotropic X Y model in a transverse field. At a special SOC class, it was found in our previous work [Phys. Rev. A 92, 043609 (2015), 10.1103/PhysRevA.92.043609] that the RFHM at a zero field owns an exact spin-orbit coupled ground state called the Y -x state. It supports not only the commensurate magnons (called C -C0 and C -Cπ ), but also the incommensurate magnons (called C-IC). These magnons are nonrelativistic, not embedded in the exact ground state, so need to be thermally excited or generated by various external probes. Their dramatic response under a longitudinal hy field was recently worked out by Sun et al. [arXiv:1502.05338]. Here we find they respond very differently under the two transverse fields. Any hx (hz) introduces quantum fluctuations to the ground state and changes the collinear Y -x state to a canted coplanar Y X -x (Y Z -x ) state. The C -C0,C -Cπ , and C-IC magnons become relativistic and sneak into the quantum ground state. We determine the competing boundaries among the C -C0,C -Cπ , and C-IC magnons, especially the detailed dispersions of the C-IC magnons inside the canted phases, which can be mapped out by the transverse spin structure factors. As hx (hz) increases further, the C -C0 magnons always win the competition and emerge as the seeds to drive a transition from the Y X -x (or Y Z -x ) to the ferromagnetic along the X (orZ ) direction called the X -FM (or Z -FM) phase. We show that the transition is in the 3D Ising universality class and it becomes the 3D X Y transition at the two Abelian points. We evaluate these magnons' contributions to magnetization and specific heat at low temperatures which can be measured by various established experimental techniques. The nature of the finite

  12. Magnetic properties, Lyapunov exponent and superstability of the spin-{1}/{2} Ising-Heisenberg model on a diamond chain

    NASA Astrophysics Data System (ADS)

    Ananikian, N.; Hovhannisyan, V.

    2013-05-01

    The exactly solvable spin-{1}/{2} Ising-Heisenberg model on a diamond chain has been considered. We have found the exact results for the magnetization using the recursion relation method. The existence of the magnetization plateau has been observed at one third of the saturation magnetization in the antiferromagnetic case. Some ground-state properties of the model are examined. At low temperatures, the system has two ferrimagnetic (FRI1 and FRI2) phases and one paramagnetic (PRM) phase. Lyapunov exponents for the various values of the exchange parameters and temperatures have been analyzed. It has also been shown that the maximal Lyapunov exponent exhibits plateau. Lyapunov exponents exhibit different behavior for two ferrimagnetic phases. We have found the existence of the supercritical point for the multi-dimensional rational mapping of the spin-{1}/{2} Ising-Heisenberg model on a diamond chain for the first time in the absence of the external magnetic field and T→0 in the antiferromagnetic case.

  13. Modified Heisenberg model for the zig-zag structure in multiferroic RMn{sub 2}O{sub 5}

    SciTech Connect

    Bahoosh, Safa Golrokh; Wesselinowa, Julia M.; Trimper, Steffen

    2015-08-28

    The class of RMn{sub 2}O{sub 5} (R = Ho, Tb, Y, Eu) compounds offers multiferroic properties where the refined magnetic zig-zag order breaks the inversion symmetry. Varying the temperature, the system undergoes a magnetic and a subsequent ferroelectric phase transition where the ferroelectricity is magnetically induced. We propose a modified anisotropic Heisenberg model that can be used as a tractable analytical model studying the properties of those antiferromagnetic zig-zag spin chains. Based on a finite temperature Green's function method, it is shown that the polarization is induced solely by different exchange couplings of the two different Mn{sup 4+} and Mn{sup 3+} magnetic ions. We calculate the excitation energy of the spin system for finite temperatures, which for its part determines the temperature dependent magnetization and polarization. The ferroelectric phase transition is manifested as a kink in the excitation energy. The variation of the polarization by an external magnetic field depends strongly on the direction of that field. Whereas, the polarization in b-direction increases with an external magnetic field as well in b-direction it can be switched for strong fields in a-direction. The results based on that modified Heisenberg model are in qualitative agreement with experimental data.

  14. Model for the catalytic oxidation of CO, including gas-phase impurities and CO desorption.

    PubMed

    Buendía, G M; Rikvold, P A

    2013-07-01

    We present results of kinetic Monte Carlo simulations of a modified Ziff-Gulari-Barshad model for the reaction CO+O → CO(2) on a catalytic surface. Our model includes impurities in the gas phase, CO desorption, and a modification known to eliminate the unphysical O poisoned phase. The impurities can adsorb and desorb on the surface, but otherwise remain inert. In a previous work that did not include CO desorption [Buendía and Rikvold, Phys. Rev. E 85, 031143 (2012)], we found that the impurities have very distinctive effects on the phase diagram and greatly diminish the reactivity of the system. If the impurities do not desorb, once the system reaches a stationary state, the CO(2) production disappears. When the impurities are allowed to desorb, there are regions where the CO(2) reaction window reappears, although greatly reduced. Following experimental evidence that indicates that temperature effects are crucial in many catalytic processes, here we further analyze these effects by including a CO desorption rate. We find that the CO desorption has the effect to smooth the transition between the reactive and the CO rich phase, and most importantly it can counteract the negative effects of the presence of impurities by widening the reactive window such that now the system remains catalytically active in the whole range of CO pressures.

  15. Model analysis of magnetic susceptibility of Sr2IrO4 : A two-dimensional Jeff=1/2 Heisenberg system with competing interlayer couplings

    NASA Astrophysics Data System (ADS)

    Takayama, Tomohiro; Matsumoto, Akiyo; Jackeli, George; Takagi, Hidenori

    2016-12-01

    We report the analysis of magnetic susceptibility χ (T ) of Sr2IrO4 single crystal in the paramagnetic phase. We formulate the theoretical susceptibility based on isotropic Heisenberg antiferromagnetism incorporating the Dzyaloshinsky-Moriya interaction exactly, and include the interlayer couplings in a mean-field approximation. χ (T ) above TN was found to be well described by the model, indicating the predominant Heisenberg exchange consistent with the microscopic theory. The analysis points to a competition of nearest and next-nearest-neighbor interlayer couplings, which results in the up-up-down-down configuration of the in-plane canting moments identified by the diffraction experiments.

  16. Anomalous spin excitation spectrum of the Heisenberg model in a magnetic field.

    PubMed

    Syljuåsen, Olav F; Lee, Patrick A

    2002-05-20

    Making the assumption that high-energy fermions exist in the two dimensional spin- 1/2 Heisenberg antiferromagnet, we present predictions based on the pi-flux ansatz for the dynamic structure factor when the antiferromagnet is subject to a uniform magnetic field. The main result is the presence of gapped excitations in a momentum region near (pi,pi) with energy lower than that at (pi,pi). This is qualitatively different from spin-wave theory predictions and may be tested by experiments or by quantum Monte Carlo.

  17. Spontaneous plaquette dimerization in the J1-J2 heisenberg model

    PubMed

    Capriotti; Sorella

    2000-04-03

    We investigate the nonmagnetic phase of the spin-half frustrated Heisenberg antiferromagnet on the square lattice using exact diagonalization (up to 36 sites) and quantum Monte Carlo techniques (up to 144 sites). The spin gap and the susceptibilities for the most important crystal symmetry breaking operators are computed. A genuine and somehow unexpected "plaquette resonating valence bond," with spontaneously broken translation symmetry and no broken rotation symmetry, comes out from our numerical simulations as the most plausible ground state for J(2)/J(1) approximately 0.5.

  18. Interlayer-interaction dependence of latent heat in the Heisenberg model on a stacked triangular lattice with competing interactions.

    PubMed

    Tamura, Ryo; Tanaka, Shu

    2013-11-01

    We study the phase transition behavior of a frustrated Heisenberg model on a stacked triangular lattice by Monte Carlo simulations. The model has three types of interactions: the ferromagnetic nearest-neighbor interaction J(1) and antiferromagnetic third nearest-neighbor interaction J(3) in each triangular layer and the ferromagnetic interlayer interaction J([perpendicular]). Frustration comes from the intralayer interactions J(1) and J(3). We focus on the case that the order parameter space is SO(3)×C(3). We find that the model exhibits a first-order phase transition with breaking of the SO(3) and C(3) symmetries at finite temperature. We also discover that the transition temperature increases but the latent heat decreases as J([perpendicular])/J(1) increases, which is opposite to the behavior observed in typical unfrustrated three-dimensional systems.

  19. Modelling and experiments for the convecto-diffusive removal of impurities from the solidification front

    NASA Astrophysics Data System (ADS)

    Altenberend, J.; Delannoy, Y.; Nehari, A.; Chichignoud, G.; Zaidat, K.

    2017-01-01

    During crystal growth, the fluid flow plays an important role on the quantity and distribution of impurities in the crystal. This study examines with modelling and experiments the removal of impurities from the solidification front for the case where a turbulent fluid flow increases the effective diffusivity. The theoretical model is based on the properties of turbulent boundary layers. It predicts a transition between the diffusive regime (no segregation) and the convective regime (efficient segregation) when the stirring velocity is higher than a threshold depending on the solidification rate. Efficient segregation is generally obtained when the stirring velocity is 105 times higher than the solidification rate. Silicon solidification experiments in a Taylor-Couette flow showed that concentrations in the crystal are close to the thermodynamic minimum for stirring velocities above the threshold. This result shows that the turbulent fluid flow efficiently removes impurities from the solidification front and validates the theoretical model.

  20. Dynamical critical behavior of the Ziff-Gulari-Barshad model with quenched impurities

    NASA Astrophysics Data System (ADS)

    de Andrade, M. F.; Figueiredo, W.

    2016-08-01

    The simplest model to explain the CO oxidation in some catalytic processes is the Ziff-Gulari-Barshad (ZGB) model. It predicts a continuous phase transition between an active phase and an absorbing phase composed of O atoms. By employing Monte Carlo simulations we investigate the dynamical critical behavior of the model as a function of the concentration of fixed impurities over the catalytic surface. By means of an epidemic analysis we calculate the critical exponents related to the survival probability Ps (t), the number of empty sites nv (t), and the mean square displacement R2 (t). We show that the critical exponents depend on the concentration of impurities over the lattice, even for small values of this quantity. We also show that the exponents do not belong to the Directed Percolation universality class and are in agreement with the Harris criterion since the quenched impurities behave as a weak disorder in the system.

  1. Low-energy physics of three-orbital impurity model with Kanamori interaction

    NASA Astrophysics Data System (ADS)

    Horvat, Alen; Žitko, Rok; Mravlje, Jernej

    2016-10-01

    We discuss the low-energy physics of the three-orbital Anderson impurity model with the Coulomb interaction term of the Kanamori form which has orbital SO(3) and spin SU(2) symmetry and describes systems with partially occupied t2 g shells. We focus on the case with two electrons in the impurity that is relevant to Hund's metals. Using the Schrieffer-Wolff transformation we derive an effective Kondo model with couplings between the bulk and impurity electrons expressed in terms of spin, orbital, and orbital quadrupole operators. The bare spin-spin Kondo interaction is much smaller than the orbit-orbit and spin-orbital couplings or is even ferromagnetic. Furthermore, the perturbative scaling equations indicate faster renormalization of the couplings related to orbital degrees of freedom compared to spin degrees of freedom. Both mechanisms lead to a slow screening of the local spin moment. The model thus behaves similarly to the related quantum impurity problem with a larger SU(3) orbital symmetry (Dworin-Narath interaction) where this was first observed. We find that the two problems actually describe the same low-energy physics since the SU(3) symmetry is dynamically established through the renormalization of the splittings between the orbital and quadrupole coupling constants to zero. The perturbative renormalization group results are corroborated with the numerical-renormalization group (NRG) calculations. The dependence of spin Kondo temperatures and orbital Kondo temperatures as a function of interaction parameters, the hybridization, and the impurity occupancy is calculated and discussed.

  2. Electronic structure of vitamin B12 within the framework of the Haldane-Anderson impurity model

    NASA Astrophysics Data System (ADS)

    Kandemir, Zafer; Mayda, Selma; Bulut, Nejat

    2015-03-01

    We study the electronic structure of vitamin B12 (cyanocobalamine C63H88CoN14O14P) by using the framework of the multi-orbital single-impurity Haldane-Anderson model of a transition-metal impurity in a semiconductor host. Here, our purpose is to understand the many-body effects originating from the transition-metal impurity. In this approach, the cobalt 3 d orbitals are treated as the impurity states placed in a semiconductor host which consists of the rest of the molecule. The parameters of the resulting effective Haldane-Anderson model are obtained within the Hartree-Fock approximation for the electronic structure of the molecule. The quantum Monte Carlo technique is then used to calculate the one-electron and magnetic correlation functions of this effective Haldane-Anderson model for vitamin B12. We find that new states form inside the semiconductor gap due to the on-site Coulomb interaction at the impurity 3 d orbitals and that these states become the highest occupied molecular orbitals. In addition, we present results on the charge distribution and spin correlations around the Co atom. We compare the results of this approach with those obtained by the density-functional theory calculations.

  3. Electronic structure and correlations of vitamin B12 studied within the Haldane-Anderson impurity model

    NASA Astrophysics Data System (ADS)

    Kandemir, Zafer; Mayda, Selma; Bulut, Nejat

    2016-04-01

    We study the electronic structure and correlations of vitamin B12 (cyanocobalamine) by using the framework of the multi-orbital single-impurity Haldane-Anderson model of a transition-metal impurity in a semiconductor host. The parameters of the effective Haldane-Anderson model are obtained within the Hartree-Fock (HF) approximation. The quantum Monte Carlo (QMC) technique is then used to calculate the one-electron and magnetic correlation functions of this effective model. We observe that new states form inside the semiconductor gap found by HF due to the intra-orbital Coulomb interaction at the impurity 3d orbitals. In particular, the lowest unoccupied states correspond to an impurity bound state, which consists of states from mainly the CN axial ligand and the corrin ring as well as the Co eg-like orbitals. We also observe that the Co (3d) orbitals can develop antiferromagnetic correlations with the surrounding atoms depending on the filling of the impurity bound states. In addition, we make comparisons of the HF+QMC data with the density functional theory calculations. We also discuss the photoabsorption spectrum of cyanocobalamine.

  4. Berry phase in Heisenberg representation

    NASA Technical Reports Server (NTRS)

    Andreev, V. A.; Klimov, Andrei B.; Lerner, Peter B.

    1994-01-01

    We define the Berry phase for the Heisenberg operators. This definition is motivated by the calculation of the phase shifts by different techniques. These techniques are: the solution of the Heisenberg equations of motion, the solution of the Schrodinger equation in coherent-state representation, and the direct computation of the evolution operator. Our definition of the Berry phase in the Heisenberg representation is consistent with the underlying supersymmetry of the model in the following sense. The structural blocks of the Hamiltonians of supersymmetrical quantum mechanics ('superpairs') are connected by transformations which conserve the similarity in structure of the energy levels of superpairs. These transformations include transformation of phase of the creation-annihilation operators, which are generated by adiabatic cyclic evolution of the parameters of the system.

  5. Chiral spin liquid and quantum criticality in extended S =1/2 Heisenberg models on the triangular lattice

    NASA Astrophysics Data System (ADS)

    Wietek, Alexander; Läuchli, Andreas M.

    2017-01-01

    We investigate the J1-J2 Heisenberg model on the triangular lattice with an additional scalar chirality term and show that a chiral spin liquid is stabilized in a sizable region of the phase diagram. This topological phase is situated in between a coplanar 120∘ Néel ordered and a noncoplanar tetrahedrally ordered phase. Furthermore we discuss the nature of the spin-disordered intermediate phase in the J1-J2 model. We compare the ground states from exact diagonalization with a Dirac spin liquid wave function and propose a scenario where this wave function describes the quantum critical point between the 120∘ magnetically ordered phase and a putative Z2 spin liquid.

  6. The magnetic properties of one-dimensional spin-1 ferromagnetic Heisenberg model in a magnetic field within Callen approximation

    NASA Astrophysics Data System (ADS)

    Liu, Ming-Wei; Chen, Yuan; Song, Chuang-Chuang; Wu, You; Ding, Hai-Ling

    2011-03-01

    The effect of magnetic field h on the magnetic properties of the one-dimensional spin-1 ferromagnetic Heisenberg model is studied by the double-time Green's function method. The magnetization and susceptibility are obtained within the Callen approximation. The zero-field susceptibility is as a decreasing function of the temperature T. The magnetization m increases in the whole field region, but the susceptibility maximum χ(Tm) decreases. The position Tm of the susceptibility maximum is both solved analytically and fits well to be a power law Tm∼hγ at low fields and to be linear increasing at high fields. The height χ(Tm) decreases as a power law χ(Tm)∼h with h increasing. The exponents (γ,β) obtained in our results agree with the other theoretical results. Our results are roughly in agreement with the results obtained in the experiment of Ni(OH)(NO3)H2O.

  7. Hubbard Model for Atomic Impurities Bound by the Vortex Lattice of a Rotating Bose-Einstein Condensate

    NASA Astrophysics Data System (ADS)

    Johnson, T. H.; Yuan, Y.; Bao, W.; Clark, S. R.; Foot, C.; Jaksch, D.

    2016-06-01

    We investigate cold bosonic impurity atoms trapped in a vortex lattice formed by condensed bosons of another species. We describe the dynamics of the impurities by a bosonic Hubbard model containing occupation-dependent parameters to capture the effects of strong impurity-impurity interactions. These include both a repulsive direct interaction and an attractive effective interaction mediated by the Bose-Einstein condensate. The occupation dependence of these two competing interactions drastically affects the Hubbard model phase diagram, including causing the disappearance of some Mott lobes.

  8. Hubbard Model for Atomic Impurities Bound by the Vortex Lattice of a Rotating Bose-Einstein Condensate.

    PubMed

    Johnson, T H; Yuan, Y; Bao, W; Clark, S R; Foot, C; Jaksch, D

    2016-06-17

    We investigate cold bosonic impurity atoms trapped in a vortex lattice formed by condensed bosons of another species. We describe the dynamics of the impurities by a bosonic Hubbard model containing occupation-dependent parameters to capture the effects of strong impurity-impurity interactions. These include both a repulsive direct interaction and an attractive effective interaction mediated by the Bose-Einstein condensate. The occupation dependence of these two competing interactions drastically affects the Hubbard model phase diagram, including causing the disappearance of some Mott lobes.

  9. Geometric Quantum Discord in the Heisenberg XX Model with Three-Spin Interactions

    NASA Astrophysics Data System (ADS)

    Xie, Yu-Xia; Liu, Jing; Sun, Yu-Hang

    2017-02-01

    Quantum discord is a resource for quantum information processing tasks, and seeking flexible ways to control it is of practical significance. We investigate the trace distance, Bures distance, and Hellinger distance geometric quantum discords (GQDs) for thermal states of the Heisenberg XX chain with three-spin interactions. The results show that both the XZX + YZY and XZY - YZX types of three-spin interactions can be used to enhance evidently the GQDs for the boundary spins of the chain. The optimal strengths of three-spin interactions for which the maximum enhancement of the GQDs are achieved are strongly dependent on the GQD measures we adopted and the number of spins in the chain.

  10. Frustrated honeycomb-lattice bilayer quantum antiferromagnet in a magnetic field: Unconventional phase transitions in a two-dimensional isotropic Heisenberg model

    NASA Astrophysics Data System (ADS)

    Krokhmalskii, Taras; Baliha, Vasyl; Derzhko, Oleg; Schulenburg, Jörg; Richter, Johannes

    2017-03-01

    We consider the spin-1/2 antiferromagnetic Heisenberg model on a bilayer honeycomb lattice including interlayer frustration in the presence of an external magnetic field. In the vicinity of the saturation field, we map the low-energy states of this quantum system onto the spatial configurations of hard hexagons on a honeycomb lattice. As a result, we can construct effective classical models (lattice-gas as well as Ising models) on the honeycomb lattice to calculate the properties of the frustrated quantum Heisenberg spin system in the low-temperature regime. We perform classical Monte Carlo simulations for a hard-hexagon model and adopt known results for an Ising model to discuss the finite-temperature order-disorder phase transition that is driven by a magnetic field at low temperatures. We also discuss an effective-model description around the ideal frustration case and find indications for a spin-flop-like transition in the considered isotropic spin model.

  11. Experimental observations and model calculations of impurity radiation in a plasma gun compact torus experiment

    SciTech Connect

    Goldenbaum, G.C.; Granneman, E.H.A.; Hartman, C.W.; Prono, D.S.; Taska, J.; Turner, W.C.

    1982-08-10

    Several types of radiation measurements were performed on the Beta II compact forms experiment. Among these are time integrated spectra ranging in wavelength from the vuv to the uv, time resolved bolometer measurements of radiation from the x-ray to the infrared, and time and wavelength resolved measurements of certain spectral lines. It is difficult to relate any one of these measurements to plasma parameters of interest such as temperature, density, or impurity content. In this report we compare the results of these, and other measurements with two simple models of the power balance in the plasma in order to estimate the effect of carbon and oxygen impurities on plasma lifetime.

  12. Critical behavior of the site diluted quantum anisotropic Heisenberg model in two dimensions

    NASA Astrophysics Data System (ADS)

    Lima, L. S.; Pires, A. S. T.; Costa, B. V.

    2015-11-01

    In this work we use the Self Consistent Harmonic Approximation and Quantum Monte Carlo technique to study the Quantum XY on a two dimensional square lattice in the presence of nonmagnetic impurities. In particular we discuss how site disorder changes the Berezinskii-Kosterlitz-Thouless transition temperature, TBKT. This temperature is determined as a function of the nonmagnetic density. Our results are consistent with an anomalous behavior of TBKT at a concentration close to the site percolation threshold. We interpret the results as due to a competition between the confining of vortices and quantum fluctuations, or due to finite size effects.

  13. A Cartesian quasi-classical model to nonequilibrium quantum transport: the Anderson impurity model.

    PubMed

    Li, Bin; Levy, Tal J; Swenson, David W H; Rabani, Eran; Miller, William H

    2013-03-14

    We apply the recently proposed quasi-classical approach for a second quantized many-electron Hamiltonian in Cartesian coordinates [B. Li and W. H. Miller, J. Chem. Phys. 137, 154107 (2012)] to correlated nonequilibrium quantum transport. The approach provides accurate results for the resonant level model for a wide range of temperatures, bias, and gate voltages, correcting the flaws of our recently proposed mapping using action-angle variables. When electron-electron interactions are included, a Gaussian function scheme is required to map the two-electron integrals, leading to quantitative results for the Anderson impurity model. In particular, we show that the current mapping is capable of capturing quantitatively the Coulomb blockade effect and the temperature dependence of the current below and above the blockade.

  14. Characterization and validation of an in silico toxicology model to predict the mutagenic potential of drug impurities*

    SciTech Connect

    Valerio, Luis G.; Cross, Kevin P.

    2012-05-01

    Control and minimization of human exposure to potential genotoxic impurities found in drug substances and products is an important part of preclinical safety assessments of new drug products. The FDA's 2008 draft guidance on genotoxic and carcinogenic impurities in drug substances and products allows use of computational quantitative structure–activity relationships (QSAR) to identify structural alerts for known and expected impurities present at levels below qualified thresholds. This study provides the information necessary to establish the practical use of a new in silico toxicology model for predicting Salmonella t. mutagenicity (Ames assay outcome) of drug impurities and other chemicals. We describe the model's chemical content and toxicity fingerprint in terms of compound space, molecular and structural toxicophores, and have rigorously tested its predictive power using both cross-validation and external validation experiments, as well as case studies. Consistent with desired regulatory use, the model performs with high sensitivity (81%) and high negative predictivity (81%) based on external validation with 2368 compounds foreign to the model and having known mutagenicity. A database of drug impurities was created from proprietary FDA submissions and the public literature which found significant overlap between the structural features of drug impurities and training set chemicals in the QSAR model. Overall, the model's predictive performance was found to be acceptable for screening drug impurities for Salmonella mutagenicity. -- Highlights: ► We characterize a new in silico model to predict mutagenicity of drug impurities. ► The model predicts Salmonella mutagenicity and will be useful for safety assessment. ► We examine toxicity fingerprints and toxicophores of this Ames assay model. ► We compare these attributes to those found in drug impurities known to FDA/CDER. ► We validate the model and find it has a desired predictive performance.

  15. Characterization and validation of an in silico toxicology model to predict the mutagenic potential of drug impurities.

    PubMed

    Valerio, Luis G; Cross, Kevin P

    2012-05-01

    Control and minimization of human exposure to potential genotoxic impurities found in drug substances and products is an important part of preclinical safety assessments of new drug products. The FDA's 2008 draft guidance on genotoxic and carcinogenic impurities in drug substances and products allows use of computational quantitative structure-activity relationships (QSAR) to identify structural alerts for known and expected impurities present at levels below qualified thresholds. This study provides the information necessary to establish the practical use of a new in silico toxicology model for predicting Salmonella t. mutagenicity (Ames assay outcome) of drug impurities and other chemicals. We describe the model's chemical content and toxicity fingerprint in terms of compound space, molecular and structural toxicophores, and have rigorously tested its predictive power using both cross-validation and external validation experiments, as well as case studies. Consistent with desired regulatory use, the model performs with high sensitivity (81%) and high negative predictivity (81%) based on external validation with 2368 compounds foreign to the model and having known mutagenicity. A database of drug impurities was created from proprietary FDA submissions and the public literature which found significant overlap between the structural features of drug impurities and training set chemicals in the QSAR model. Overall, the model's predictive performance was found to be acceptable for screening drug impurities for Salmonella mutagenicity.

  16. Strong anisotropy within a Heisenberg model in the Jeff=1/2 insulating state of Sr2Ir0.8Ru0.2O4

    NASA Astrophysics Data System (ADS)

    Calder, S.; Kim, J. W.; Taylor, A. E.; Upton, M. H.; Casa, D.; Cao, Guixin; Mandrus, D.; Lumsden, M. D.; Christianson, A. D.

    2016-12-01

    The dispersive magnetic excitations in Sr2IrO4 have previously been well described within an isospin-1/2 Heisenberg model on a square lattice that revealed parallels with La2CuO4 . Here we investigate the inelastic spectra of Sr2Ir0.8Ru0.2O4 with resonant inelastic x-ray scattering (RIXS) at the Ir L3 edge. The results are well described using linear spin-wave theory within a similar Heisenberg model applicable to Sr2IrO4 ; however, the disorder induced by the substitution of 20 %Ir4 + ions for Ru4 + removes longer range exchange interactions. A large spin gap (40 meV) is measured indicating strong anisotropy from spin-orbit coupling that is manifest due to the altered magnetic structure in Sr2Ir0.8Ru0.2O4 with c -axis aligned moments compared to the basal plane moments in the parent. Collectively the results indicate the robustness of a Heisenberg model description even when the magnetic structure is altered and the Jeff=1 /2 moments are diluted.

  17. Unconventional quantum ordered and disordered states in the highly frustrated spin-(1)/(2) Ising-Heisenberg model on triangles-in-triangles lattices

    NASA Astrophysics Data System (ADS)

    Čisárová, Jana; Strečka, Jozef

    2013-01-01

    The spin-(1)/(2) Ising-Heisenberg model on two geometrically related triangles-in-triangles lattices is exactly solved through the generalized star-triangle transformation, which establishes a rigorous mapping correspondence with the effective spin-(1)/(2) Ising model on a triangular lattice. Basic thermodynamic quantities were exactly calculated within this rigorous mapping method along with the ground-state and finite-temperature phase diagrams. Apart from the classical ferromagnetic phase, both investigated models exhibit several unconventional quantum ordered and disordered ground states. A mutual competition between two ferromagnetic interactions of basically different character generically leads to the emergence of a quantum ferromagnetic phase, in which a symmetric quantum superposition of three up-up-down states of the Heisenberg trimers accompanies a perfect alignment of all Ising spins. In the highly frustrated regime, we have either found the disordered quantum paramagnetic phase with a substantial residual entropy or a similar but spontaneously ordered phase with a nontrivial criticality at finite temperatures. The latter quantum ground state exhibits a striking coexistence of imperfect spontaneous order with partial disorder, which is evidenced by a quantum reduction of the spontaneous magnetization of Heisenberg spins that indirectly causes a small reduction of the spontaneous magnetization of otherwise classical Ising spins.

  18. Strong anisotropy within a Heisenberg model in the Jeff=12 insulating state of Sr2Ir0.8Ru0.2O4

    DOE PAGES

    Calder, Stuart A.; Kim, J. W.; Taylor, Alice E.; ...

    2016-12-28

    The dispersive magnetic excitations in Sr2IrO4 have previously been well described within an isospin-1/2 Heisenberg model on a square lattice that revealed parallels with La2CuO4. In this paper, we investigate the inelastic spectra of Sr2Ir0.8Ru0.2O4 with resonant inelastic x-ray scattering (RIXS) at the Ir L3 edge. The results are well described using linear spin-wave theory within a similar Heisenberg model applicable to Sr2IrO4; however, the disorder induced by the substitution of 20% Ir4+ ions for Ru4+ removes longer range exchange interactions. A large spin gap (40 meV) is measured indicating strong anisotropy from spin-orbit coupling that is manifest due tomore » the altered magnetic structure in Sr2Ir0.8Ru0.2O4 with c-axis aligned moments compared to the basal plane moments in the parent. Finally, collectively the results indicate the robustness of a Heisenberg model description even when the magnetic structure is altered and the Jeff = 1/2 moments are diluted.« less

  19. Compass impurity model of Tb substitution in Sr2IrO4

    NASA Astrophysics Data System (ADS)

    Zhang, Long; Wang, Fa; Lee, Dung-Hai

    2016-10-01

    We show that upon Tb substitution the interaction between the magnetic moments on the impurity Tb4 + ion and its surrounding Ir4 + ions is described by a "compass" model, i.e., an Ising-like interaction favoring the magnetic moments across each bond to align along the bond direction. Such an interaction nucleates quenched magnetic vortices near the impurities and drives a reentrant transition out of the antiferromagnetic ordered phase at low temperatures, hence quickly suppressing the Néel temperature, consistent with the experiment [J. C. Wang et al., Phys. Rev. B 92, 214411 (2015), 10.1103/PhysRevB.92.214411]. As a by-product, we propose that the compass model can be realized in ordered double perovskites composed of spin-orbital-coupled d5 ions and half-closed-shell f7 ions.

  20. Topological defects of Néel order and Kondo singlet formation for Kondo-Heisenberg model on a honeycomb lattice

    NASA Astrophysics Data System (ADS)

    Si, Qimiao; Goswami, Pallab

    2014-03-01

    Heavy fermion systems represent a prototypical setting to study magnetic quantum phase transitions. In this context, we study the spin one-half Kondo-Heisenberg model on a honeycomb lattice at half filling. The problem is approached from the Kondo destroyed, antiferromagnetically ordered insulating phase. We describe the local moments in terms of a coarse grained quantum non-linear sigma model, and show that the skyrmion defects of the antiferromagnetic order parameter host a number of competing order parameters. In addition to the spin Peierls, charge and current density wave order parameters, we identify for the first time Kondo singlets as the competing dual orders of the antiferromagnetism, which can be related to each other via generalized chiral transformations of the underlying fermions. We also show that the conduction electrons acquire a Berry phase through their coupling to the hedgehog configurations of the Néel order, which cancels the Berry phase of the local moments. Our results demonstrate the competition between the Kondo-singlet formation and spin-Peierls order when the antiferromagnetic order is suppressed, thereby shedding new light on the global phase diagram of heavy fermion systems at zero temperature. NSF.

  1. Classical O(N) Heisenberg model: Extended high-temperature series for two, three, and four dimensions

    NASA Astrophysics Data System (ADS)

    Butera, P.; Comi, M.; Marchesini, G.

    1990-06-01

    We present simple tables of integers from which it is possible to reconstruct the high-temperature series coefficients through β14 for the susceptibility, for the second correlation moment, and for the second field derivative of the susceptibility of the O(N) classical Heisenberg model on a simple (hyper)cubic lattice in dimension d=2, 3, and 4 and for any N. To construct the tables we have used the recent extension of the high-temperature series by M. Luscher and P. Weisz and some analytic properties in N that we have derived from the Schwinger-Dyson equations of the O(N) model. We also present a numerical study of these series in the d=2 case. The main results are: (a) the extended series give further support to the Cardy-Hamber-Nienhuis exact formulas for the critical exponents when -2=3 there are no indications of any critical point at finite β (c) the series are consistent with the low-temperature asymptotic forms predicted by the perturbative renormalization group.

  2. EuCo2P2: A Model Molecular-Field Helical Heisenberg Antiferromagnet

    SciTech Connect

    Sangeetha, N. S.; Cuervo-Reyes, Eduardo; Pandey, Abhishek; Johnston, D. C.

    2016-07-19

    The metallic compound EuCo2P2 with the body-centered tetragonal ThCr2Si2 structure containing Eu spins-7/2 was previously shown from single-crystal neutron diffraction measurements to exhibit a helical antiferromagnetic (AFM) structure below TN=66.5 K with the helix axis along the c axis and with the ordered moments aligned within the ab plane. Here we report crystallography, electrical resistivity, heat capacity, magnetization, and magnetic susceptibility measurements on single crystals of this compound. We demonstrate that EuCo2P2 is a model molecular-field helical Heisenberg antiferromagnet from comparisons of the anisotropic magnetic susceptibility χ, high-field magnetization, and magnetic heat capacity of EuCo2P2 single crystals at temperature T≤TN with the predictions of our recent formulation of molecular-field theory. Values of the Heisenberg exchange interactions between the Eu spins are derived from the data. The low-T magnetic heat capacity ~T3 arising from spin-wave excitations with no anisotropy gap is calculated and found to be comparable to the lattice heat capacity. The density of states at the Fermi energy of EuCo2P2 and the related compound BaCo2P2 are found from the heat capacity data to be large, 10 and 16 states/eV per formula unit for EuCo2P2 and BaCo2P2, respectively. These values are enhanced by a factor of ~2.5 above those found from DFT electronic structure calculations for the two compounds. Additionally, the calculations also find ferromagnetic Eu–Eu exchange interactions within the ab plane and AFM interactions between Eu spins in nearest- and next-nearest planes, in agreement with the MFT analysis of χab(T≤TN).

  3. Non-Fermi-liquid behavior in quantum impurity models with superconducting channels

    NASA Astrophysics Data System (ADS)

    Žitko, Rok; Fabrizio, Michele

    2017-02-01

    We study how the non-Fermi-liquid nature of the overscreened multichannel Kondo impurity model affects the response to a BCS pairing term that, in the absence of the impurity, opens a gap Δ . We find that the low-energy spectrum in the limit Δ →0 actually does not correspond to the spectrum strictly at Δ =0 . In particular, in the two-channel Kondo model, the Δ →0 ground state is an orbitally degenerate spin singlet, while it is an orbital singlet with a residual spin degeneracy at Δ =0 . In addition, there are fractionalized spin-1/2 subgap excitations whose energy in units of Δ tends toward a finite and universal value when Δ →0 , as if the universality of the anomalous power-law exponents that characterize the overscreened Kondo effect turned into universal energy ratios when the scale invariance is broken by Δ ≠0 . This intriguing phenomenon can be explained by the renormalization flow toward the overscreened fixed point and the gap cutting off the orthogonality catastrophe singularities. We also find other non-Fermi-liquid features at finite Δ : the local density of states lacks coherence peaks, the states in the continuum above the gap are unconventional, and the boundary entropy is a nonmonotonic function of temperature. The persistent subgap excitations are characteristic of the non-Fermi-liquid fixed point of the model, and thus depend on the impurity spin and the number of screening channels.

  4. Impurity gettering

    SciTech Connect

    Picraux, S.T.

    1995-06-01

    Transition metal impurities are well known to cause detrimental effects when present in the active regions of Si devices. Their presence degrades minority carrier lifetime, provides recombination-generation centers, increases junction leakage current and reduces gate oxide integrity. Thus, gettering processes are used to reduce the available metal impurities from the active region of microelectronic circuits. Gettering processes are usually divided into intrinsic (or internal) and extrinsic (or external) categories. Intrinsic refers to processing the Si wafer in a way to make available internal gettering sites, whereas extrinsic implies externally introduced gettering sites. Special concerns have been raised for intrinsic gettering. Not only will the formation of the precipitated oxide and denuded zone be difficult to achieve with the lower thermal budgets, but another inherent limit may set in. In this or any process which relies on the precipitation of metal silicides the impurity concentration can only be reduced as low as the solid solubility limit. However, the solubilities of transition metals relative to silicide formation are typically found to be {approx_gt}10{sup 12}/cm{sup 3} at temperatures of 800 C and above, and thus inadequate to getter to the needed concentration levels. It is thus anticipated that future microelectronic device processing will require one or more of the following advances in gettering technology: (1) new and more effective gettering mechanisms; (2) quantitative models of gettering to allow process optimization at low process thermal budgets and metal impurity concentrations, and/or (3) development of front side gettering methods to allow for more efficient gettering close to device regions. These trend-driven needs provide a driving force for qualitatively new approaches to gettering and provide possible new opportunities for the use of ion implantation in microelectronics processing.

  5. Heat capacity and monogamy relations in the mixed-three-spin XXX Heisenberg model at low temperatures

    NASA Astrophysics Data System (ADS)

    Zad, Hamid Arian; Movahhedian, Hossein

    2016-08-01

    Heat capacity of a mixed-three-spin (1/2,1,1/2) antiferromagnetic XXX Heisenberg chain is precisely investigated by use of the partition function of the system for which, spins (1,1/2) have coupling constant J1 and spins (1/2,1/2) have coupling constant J2. We verify tripartite entanglement for the model by means of the convex roof extended negativity (CREN) and concurrence as functions of temperature T, homogeneous magnetic field B and the coupling constants J1 and J2. As shown in our previous work, [H. A. Zad, Chin. Phys. B 25 (2016) 030303.] the temperature, the magnetic field and the coupling constants dependences of the heat capacity for such spin system have different behaviors for the entangled and separable states, hence, we did some useful comparisons between this quantity and negativities of its organized bipartite (sub)systems at entangled and separable states. Here, we compare the heat capacity of the mixed-three-spin (1/2,1,1/2) system with the CREN and the tripartite concurrence (as measures of the tripartite entanglement) at low temperature. Ground state phase transitions, and also, transition from ground state to some excited states are explained in detail for this system at zero temperature. Finally, we investigate the heat capacity behavior around those critical points in which these quantum phase transitions occur.

  6. Thermodynamic properties of the 2D frustrated Heisenberg model for the entire J1 -J2 circle

    NASA Astrophysics Data System (ADS)

    Mikheyenkov, A. V.; Shvartsberg, A. V.; Valiulin, V. E.; Barabanov, A. F.

    2016-12-01

    Using the spherically symmetric self-consistent Green's function method, we consider thermodynamic properties of the S = 1 / 2J1 -J2 Heisenberg model on the 2D square lattice. We calculate the temperature dependence of the spin-spin correlation functions cr = < S0z Srz >, the gaps in the spin excitation spectrum, the energy E and the heat capacity CV for the whole J1-J2-circle, i.e. for arbitrary φ, J1 = cos (φ), J2 = sin (φ). Due to low dimension there is no long-range order at T ≠ 0, but the short-range holds the memory of the parent zero-temperature ordered phase (antiferromagnetic, stripe or ferromagnetic). E(φ) and CV(φ) demonstrate extrema "above" the long-range ordered phases and in the regions of rapid short-range rearranging. Tracts of cr(φ) lines have several nodes leading to nonmonotonic cr(T) dependence. For any fixed φ the heat capacity CV(T) always has maximum, tending to zero at T → 0, in the narrow vicinity of φ = 155 ° it exhibits an additional frustration-induced low-temperature maximum. We have also found the nonmonotonic behaviour of the spin gaps at φ = 270 ° ± 0 and exponentially small antiferromagnetic gap up to (T ≲ 0.5) for φ ≳ 270 °.

  7. Investigation of Quantum Correlations for A S = 1/2 Ising-Heisenberg Model on a Symmetrical Diamond Chain

    NASA Astrophysics Data System (ADS)

    Faizi, E.; Eftekhari, H.

    2014-10-01

    We consider quantum correlations for a S = 1/2 Ising-Heisenberg model of a symmetrical diamond chain. First, we compare concurrence, quantum discord and 1-norm geometric quantum discord of an ideal diamond chain (Jm = 0) in the absence of magnetic field. The results show no simple ordering relations between these quantum correlations, so that quantum discord may be smaller or larger than the 1-norm geometric quantum discord, this observation contradicts the previous result provided by F. M. Paula [1]. Symmetrical behaviour of quantum correlation versus ferromagnetic and anti-ferromagnetic coupling constant J is considerable. The effect of external magnetic field B and temperature dependence is also considered. Furthermore, we study quantum discord and geometric measure of quantum discord with the effect of next nearest neighbour interaction between nodal Ising sites for a generalized diamond chain (Jm ≠ 0), and we observe coexistence of phases with different values of magnetic field for quantum correlations. Moreover, entanglement sudden death occurs while quantum discord, 1-norm geometric quantum discord and geometric measure of quantum discord are immune from sudden death.

  8. Phase transitions in a frustrated biquadratic Heisenberg model with coupled orbital degrees of freedom for iron-based superconductors

    NASA Astrophysics Data System (ADS)

    Zhuo, W. Z.; Qin, M. H.; Dong, S.; Li, X. G.; Liu, J.-M.

    2016-03-01

    In this paper, we study a biquadratic Heisenberg model with coupled orbital degrees of freedom by using a Monte Carlo simulation to investigate the phase transitions in iron-based superconductors. The antiferroquadrupolar state, which may be related to the magnetism of FeSe [R. Yu and Q. Si, Phys. Rev. Lett. 115, 116401 (2015), 10.1103/PhysRevLett.115.116401], is stabilized by the anisotropic biquadratic interaction induced by a ferro-orbital-ordered state. It is revealed that the orbital and nematic transitions occur at the same temperature for all the cases, supporting the mechanism of the orbital-driven nematicity as revealed in most recent experiments [S. H. Baek, D. V. Efremov, J. M. Ok, J. S. Kim, J. van den Brink, and B. Büchner, Nat. Mater. 14, 210 (2015), 10.1038/nmat4138]. In addition, it is suggested that the orbital interaction may lead to the separation of the structural and magnetic phase transitions, as observed in many families of iron pnictides.

  9. Multiple magnetization plateaus and magnetic structures in the S =1/2 Heisenberg model on the checkerboard lattice

    NASA Astrophysics Data System (ADS)

    Morita, Katsuhiro; Shibata, Naokazu

    2016-10-01

    We study the ground state of the S =1/2 Heisenberg model on the checkerboard lattice in a magnetic field by the density matrix renormalization group method with the sine-square deformation. We obtain magnetization plateaus at M /Msat=0 ,1/4 ,3/8 ,1/2 , and 3/4 , where Msat is the saturated magnetization. The obtained 3/4 plateau state is consistent with the exact result, and the 1/2 plateau is found to have a four-spin resonating loop structure similar to the six-spin loop structure of the 1/3 plateau of the kagome lattice. Different four-spin loop structures are obtained in the 1/4 and 3/8 plateaus but no corresponding states exist in the kagome lattice. The 3/8 plateau has a unique magnetic structure of three types of four-spin local quantum states in a 4 √{2 }×2 √{2 } magnetic unit cell with a 16-fold degeneracy.

  10. Non-equilibrium STLS approach to transport properties of single impurity Anderson model

    NASA Astrophysics Data System (ADS)

    Rezai, Raheleh; Ebrahimi, Farshad

    2014-04-01

    In this work, using the non-equilibrium Keldysh formalism, we study the effects of the electron-electron interaction and the electron-spin correlation on the non-equilibrium Kondo effect and the transport properties of the symmetric single impurity Anderson model (SIAM) at zero temperature by generalizing the self-consistent method of Singwi, Tosi, Land, and Sjolander (STLS) for a single-band tight-binding model with Hubbard type interaction to out of equilibrium steady-states. We at first determine in a self-consistent manner the non-equilibrium spin correlation function, the effective Hubbard interaction, and the double-occupancy at the impurity site. Then, using the non-equilibrium STLS spin polarization function in the non-equilibrium formalism of the iterative perturbation theory (IPT) of Yosida and Yamada, and Horvatic and Zlatic, we compute the spectral density, the current-voltage characteristics and the differential conductance as functions of the applied bias and the strength of on-site Hubbard interaction. We compare our spectral densities at zero bias with the results of numerical renormalization group (NRG) and depict the effects of the electron-electron interaction and electron-spin correlation at the impurity site on the aforementioned properties by comparing our numerical result with the order U2 IPT. Finally, we show that the obtained numerical results on the differential conductance have a quadratic universal scaling behavior and the resulting Kondo temperature shows an exponential behavior.

  11. Heisenberg's First Paper

    ERIC Educational Resources Information Center

    Cassidy, David C.

    1978-01-01

    Describes some of the discussion, correspondances and assumptions of Heisenberg. Includes clarifying and defending his explanation of the anomalous Zeeman Effect to the Quantum Physicists of his time. (GA)

  12. Local moment approach as a quantum impurity solver for the Hubbard model

    NASA Astrophysics Data System (ADS)

    Barman, Himadri

    2016-07-01

    The local moment approach (LMA) has presented itself as a powerful semianalytical quantum impurity solver (QIS) in the context of the dynamical mean-field theory (DMFT) for the periodic Anderson model and it correctly captures the low-energy Kondo scale for the single impurity model, having excellent agreement with the Bethe ansatz and numerical renormalization group (NRG) results. However, the most common correlated lattice model, the Hubbard model, has not been explored well within the LMA+DMFT framework beyond the insulating phase. Here in our work, within the framework we complete the filling-interaction phase diagram of the single band Hubbard model at zero temperature. Our formalism is generic to any particle filling and can be extended to finite temperature. We contrast our results with another QIS, namely the iterated perturbation theory (IPT) and show that the second spectral moment sum rule improves better as the Hubbard interaction strength grows stronger in LMA, whereas it severely breaks down after the Mott transition in IPT. For the metallic case, the Fermi liquid (FL) scaling agreement with the NRG spectral density supports the fact that the FL scale emerges from the inherent Kondo physics of the impurity model. We also show that, in the metallic phase, the FL scaling of the spectral density leads to universality which extends to infinite frequency range at infinite correlation strength (strong coupling). At large interaction strength, the off half-filling spectral density forms a pseudogap near the Fermi level and filling-controlled Mott transition occurs as one approaches the half-filling. As a response property, we finally study the zero temperature optical conductivity and find universal features such as absorption peak position governed by the FL scale and a doping independent crossing point, often dubbed the isosbestic point in experiments.

  13. Machine learning for many-body physics: The case of the Anderson impurity model

    NASA Astrophysics Data System (ADS)

    Arsenault, Louis-François; Lopez-Bezanilla, Alejandro; von Lilienfeld, O. Anatole; Millis, Andrew J.

    2014-10-01

    Machine learning methods are applied to finding the Green's function of the Anderson impurity model, a basic model system of quantum many-body condensed-matter physics. Different methods of parametrizing the Green's function are investigated; a representation in terms of Legendre polynomials is found to be superior due to its limited number of coefficients and its applicability to state of the art methods of solution. The dependence of the errors on the size of the training set is determined. The results indicate that a machine learning approach to dynamical mean-field theory may be feasible.

  14. Néel to spin-Peierls transition in a quasi-one-dimensional Heisenberg model coupled to bond phonons

    NASA Astrophysics Data System (ADS)

    Pillay, Jason Cornelius; Wierschem, Keola; Sengupta, Pinaki

    2013-08-01

    The zero and finite temperature spin-Peierls transitions in a quasi-one-dimensional spin-(1)/(2) Heisenberg model coupled to adiabatic bond phonons is investigated using the stochastic series expansion (SSE) quantum Monte Carlo (QMC) method. The quantum phase transition from a gapless Néel state to a spin-gapped Peierls state is studied in the parameter space spanned by spatial anisotropy, interchain coupling strength, and spin-lattice coupling strength. It is found that for any finite interchain coupling, the transition to a dimerized Peierls ground state only occurs when the spin-lattice coupling exceeds a finite, nonzero critical value. This is in contrast to the pure 1D model (zero interchain coupling), where adiabatic/classical phonons lead to a dimerized ground state for any nonzero spin-phonon interaction. The phase diagram in the parameter space shows that for a strong interchain coupling, the relation between the interchain coupling and the critical value of the spin-phonon interaction is linear whereas for weak interchain coupling, this behavior is found to have a natural logarithmlike relation. No region was found to have a long range magnetic order and dimerization occurring simultaneously. Instead, the Néel state order vanishes simultaneously with the setting in of the spin-Peierls state. For the thermal phase transition, a continuous heat capacity with a peak at the critical temperature Tc shows a second order phase transition. The variation of the equilibrium bond length distortion δeq with temperature showed a power law relation which decayed to zero as the temperature was increased to Tc, indicating a continuous transition from the dimerized phase to a paramagnetic phase with uniform bond length and zero antiferromagnetic susceptibility.

  15. Antiferromagnetic Heisenberg model on the icosahedron: influence of connectivity and the transition from the classical to the quantum limit.

    PubMed

    Konstantinidis, N P

    2015-02-25

    The antiferromagnetic Heisenberg model on the icosahedron presents unconventional properties at the classical and quantum level, which originate in the frustrated nature of the interactions between the spins. Here we examine the importance of the connectivity of the icosahedron for the appearance of a magnetization discontinuity as a function of an external field which separates two families of lowest energy configurations. We also investigate the transition from the classical to the quantum limit. The influence of connectivity on the magnetic properties is revealed by considering the cluster as being made up of a closed strip of a triangular lattice with two additional spins attached. The classical magnetization discontinuity is shown to evolve continuously from the discontinuity effected by these two spins when they are uncoupled to the cluster. In the second part the transition from the classical to the quantum limit is examined by focusing on the low energy spectrum, taking fully into account the spatial and the spin symmetry of the model in the characterization of the states. A symmetry analysis of the highly degenerate lowest energy classical manifold identifies as its direct fingerprint the low energy quantum states for spin magnitude as low as s = 1, with the latter following a tower of states behavior which relates to the icosahedron having a structure reminiscent of a depleted triangular lattice. The classical character of the AHM for small s is also detected on the ground state energy and correlation functions. On the other hand the classical magnetization discontinuity in a field eventually disappears for small s, after a weak reentrant behavior.

  16. Hydrodynamic Modeling of Particle and Angular Momentum Transport in Rotating Tokamak Plasmas with Impurities

    NASA Astrophysics Data System (ADS)

    Zanino, R.

    1992-02-01

    We have developed a 1 + 1 D time dependent code for the description of ion-impurity transport in a rotating tokamak plasma, using a pseudo-spectral discretization in the poloidal angle θ and a staggered finite difference mesh in the minor radius r. The plasma is assumed to have a constant uniform temperature T, to be in the high collisionality (Pfirsch-Schlüter) regime, and to contain electrons " e," fuel ions " i," and a single impurity species " Z" of charge eZ, where e is the proton charge. We are particularly interested in the case when: (1) flow velocities in the toroidal (symmetry) direction φ are in the range typical of neutral beam injection experiments, i.e., vthZ < Vφi, Z ⪅ vthi, ( vthj √2 T/ mj is the thermal speed, mj is the mass); (2) the relative concentration of impurities in the plasma, {ṅz}/{ṅi}, is significant and comparable to that observed in present tokamaks, i.e., √m e/m i ≪ ṅzZ 2/ ṅi ≈ 1 in order of magnitude. The model fluid equations are obtained via a moment approach, and an expansion in powers of the small ordering parameter δpi = ( mivthi/ eBθ) ((1/ ṅ | ∂ ṅi/∂r| ≪ 1 ( B is the magnetic field) is then employed. The equations at each order in δpi up to the second are solved, and the characteristic features of the results presented: to lowest order, outboard impurity peaking on each magnetic surface appears due to centrifugal forces; to first order, radial gradients driven ion-impurity friction gives rise to up-down asymmetries in the poloidal profiles; to second order, the radial profiles of density and rotation frequency evolve to steady state under the action of particle and angular momentum sources. The evolution of the poloidal profiles is decoupled from the evolution of the radial ones, thanks to the fact that the corresponding time scales belong to different orders in δpi: an algorithm is proposed to treat the 2D problem, alternating the solution of 1D problems.

  17. Atomistic modeling of an impurity element and a metal-impurity system: pure P and Fe-P system.

    PubMed

    Ko, Won-Seok; Kim, Nack J; Lee, Byeong-Joo

    2012-06-06

    An interatomic potential for pure phosphorus, an element that has van der Waals, covalent and metallic bonding character, simultaneously, has been developed for the purpose of application to metal-phosphorus systems. As a simplification, the van der Waals interaction, which is less important in metal-phosphorus systems, was omitted in the parameterization process and potential formulation. On the basis of the second-nearest-neighbor modified embedded-atom method (2NN MEAM) interatomic potential formalism applicable to both covalent and metallic materials, a potential that can describe various fundamental physical properties of a wide range of allotropic or transformed crystalline structures of pure phosphorus could be developed. The potential was then extended to the Fe-P binary system describing various physical properties of intermetallic compounds, bcc and liquid alloys, and also the segregation tendency of phosphorus on grain boundaries of bcc iron, in good agreement with experimental information. The suitability of the present potential and the parameterization process for atomic scale investigations about the effects of various non-metallic impurity elements on metal properties is demonstrated.

  18. Ionic screening of charged impurities in electrolytically gated graphene: A partially linearized Poisson-Boltzmann model.

    PubMed

    Sharma, P; Mišković, Z L

    2015-10-07

    We present a model describing the electrostatic interactions across a structure that consists of a single layer of graphene with large area, lying above an oxide substrate of finite thickness, with its surface exposed to a thick layer of liquid electrolyte containing salt ions. Our goal is to analyze the co-operative screening of the potential fluctuation in a doped graphene due to randomness in the positions of fixed charged impurities in the oxide by the charge carriers in graphene and by the mobile ions in the diffuse layer of the electrolyte. In order to account for a possibly large potential drop in the diffuse later that may arise in an electrolytically gated graphene, we use a partially linearized Poisson-Boltzmann (PB) model of the electrolyte, in which we solve a fully nonlinear PB equation for the surface average of the potential in one dimension, whereas the lateral fluctuations of the potential in graphene are tackled by linearizing the PB equation about the average potential. In this way, we are able to describe the regime of equilibrium doping of graphene to large densities for arbitrary values of the ion concentration without restrictions to the potential drop in the electrolyte. We evaluate the electrostatic Green's function for the partially linearized PB model, which is used to express the screening contributions of the graphene layer and the nearby electrolyte by means of an effective dielectric function. We find that, while the screened potential of a single charged impurity at large in-graphene distances exhibits a strong dependence on the ion concentration in the electrolyte and on the doping density in graphene, in the case of a spatially correlated two-dimensional ensemble of impurities, this dependence is largely suppressed in the autocovariance of the fluctuating potential.

  19. Remarks towards the spectrum of the Heisenberg spin chain type models

    NASA Astrophysics Data System (ADS)

    Burdík, Č.; Fuksa, J.; Isaev, A. P.; Krivonos, S. O.; Navrátil, O.

    2015-05-01

    The integrable close and open chain models can be formulated in terms of generators of the Hecke algebras. In this review paper, we describe in detail the Bethe ansatz for the XXX and the XXZ integrable close chain models. We find the Bethe vectors for two-component and inhomogeneous models. We also find the Bethe vectors for the fermionic realization of the integrable XXX and XXZ close chain models by means of the algebraic and coordinate Bethe ansatz. Special modification of the XXZ closed spin chain model ("small polaron model") is considered. Finally, we discuss some questions relating to the general open Hecke chain models.

  20. Kondo physics of the Anderson impurity model by distributional exact diagonalization

    NASA Astrophysics Data System (ADS)

    Motahari, S.; Requist, R.; Jacob, D.

    2016-12-01

    The distributional exact diagonalization (DED) scheme is applied to the description of Kondo physics in the Anderson impurity model. DED maps Anderson's problem of an interacting impurity level coupled to an infinite bath onto an ensemble of finite Anderson models, each of which can be solved by exact diagonalization. An approximation to the self-energy of the original infinite model is then obtained from the ensemble-averaged self-energy. Using Friedel's sum rule, we show that the particle number constraint, a central ingredient of the DED scheme, ultimately imposes Fermi liquid behavior on the ensemble-averaged self-energy, and thus is essential for the description of Kondo physics within DED. Using the numerical renormalization group (NRG) method as a benchmark, we show that DED yields excellent spectra, both inside and outside the Kondo regime for a moderate number of bath sites. Only for very strong correlations (U /Γ ≫10 ) does the number of bath sites needed to achieve good quantitative agreement become too large to be computationally feasible.

  1. Three-sublattice ordering of the SU(3) Heisenberg model of three-flavor fermions on the square and cubic lattices.

    PubMed

    Tóth, Tamás A; Läuchli, Andreas M; Mila, Frédéric; Penc, Karlo

    2010-12-31

    Combining a semiclassical analysis with exact diagonalizations, we show that the ground state of the SU(3) Heisenberg model on the square lattice develops three-sublattice long-range order. This surprising pattern for a bipartite lattice with only nearest-neighbor interactions is shown to be the consequence of a subtle quantum order-by-disorder mechanism. By contrast, thermal fluctuations favor two-sublattice configurations via entropic selection. These results are shown to extend to the cubic lattice, and experimental implications for the Mott-insulating states of three-flavor fermionic atoms in optical lattices are discussed.

  2. Pattern selection in a boundary-layer model of dendritic growth in the presence of impurities

    NASA Technical Reports Server (NTRS)

    Karma, A.; Kotliar, B. G.

    1985-01-01

    Presently analyzed, in the context of a boundary-layer model, is the problem of pattern selection in dendritic growth in a situation where impurities are present in the undercooled liquid. It is found that the tip-velocity selection criterion that has been proposed recently for the geometrical model and the boundary-layer model of a pure substance can be extended, in a nontrivial way, to this more complex situation where two coupled diffusion fields (temperature and solute) determine the interface dynamics. This model predicts a sharp enhancement of tip velocity in good qualitative agreement with experiment. This agreement is consistent with the conjecture that a solvability condition can be used to determine the operating point of the dendrite in the full nonlocal problem.

  3. Novel local symmetries and chiral-symmetry-broken phases in S = 1/2 triangular-lattice Heisenberg model

    NASA Technical Reports Server (NTRS)

    Baskaran, G.

    1989-01-01

    Using a nonmean-field approach the triangular-lattice S = 1/2 Heisenberg antiferromagnet with nearest- and next-nearest-neighbor couplings is shown undergo an Ising-type phase transition into a chiral-symmetry-broken phase (Kalmeyer-Laughlin-like state) at small T. Removal of next-nearest-neighbor coupling introduces a local Z2 symmetry, thereby suppressing any finite-T chiral order.

  4. Competitive heterogeneous nucleation onto a microscopic impurity in a Potts model

    NASA Astrophysics Data System (ADS)

    Asuquo, Cletus C.; McArthur, Danielle; Bowles, Richard K.

    2016-08-01

    Many metastable systems can nucleate to multiple competing stable or intermediate metastable states. In this work, a Potts model, subject to external fields, is used to study the competitive nucleation of two phases attempting to grow on a microscopic impurity. Monte Carlo simulations are used to calculate the free energy surfaces for the system under different conditions, where the relative stability of the phases is adjusted by changing the interaction parameters, and the nucleation rates obtained using multicomponent transition state theory (TST) are compared with the rates measured using the survival probability method. We find that the two methods predict similar nucleation rates when the free energy barrier used in the transition state theory is defined as the work required to form a critical embryo from the metastable phase. An analysis of the free energy surfaces also reveals that the competition between the nucleating phases leads to an effective drying of the impurity which slows down the nucleation rate compared to the single phase case.

  5. Decay of a nonlinear impurity in a structured continuum from a nonlinear Fano-Anderson model

    SciTech Connect

    Longhi, Stefano

    2007-05-01

    The decay dynamics of a nonlinear impurity mode embedded in a linear structured continuum is theoretically investigated in the framework of a nonlinear Fano-Anderson model. A gradient flow dynamics for the survival probability is derived in the Van Hove ({lambda}{sup 2}t) limit by a multiple-scale asymptotic analysis, and the role of nonlinearity on the decay law is discussed. In particular, it is shown that the existence of bound states embedded in the continuum acts as transient trapping states which slow down the decay. The dynamical behavior predicted in the {lambda}{sup 2}t limit is studied in detail for a simple tight-binding one-dimensional lattice model, which may describe electron or photon transport in condensed matter or photonic systems. Numerical simulations of the underlying equations confirm, in particular, the trapping effect in the decay process due to bound states embedded in the continuum.

  6. Measurements and modeling of impurity source distributions from the Tore Supra outboard pump limiter

    SciTech Connect

    Klepper, C.C.; Hogan, J.T.; Isler, R.C.; Tobin, S.J.; Guilhem, D.; Hess, W.R.; Monier-Garbet, P.

    1994-08-01

    An experiment has been carried out to study impurity generation processes on an inertial limiter on Tore Supra. It is part of a plan to assemble a more detailed integrated picture of impurity generation at the inner wall, the outboard and vertical pump limiters, and the heating and current drive antennas. A system has been implemented to permit quantitative measurement of impurity sources from the outboard limiter in Tore Supra. Data are presented for a representative case in which the limiter is isolated as much as possible from connection with other Tore Supra plasma-facing components. The data are compared with results from the Monte-Carlo SOL impurity transport code BBQ, in an attempt to identify the mechanism for impurity release. Evidence of chemical sputtering as an important impurity source is seen.

  7. Measurements and modeling of impurity source distributions from the Tore Supra outboard pump limiter

    SciTech Connect

    Klepper, C.C.; Hogan, J.T.; Tobin, S.J.; Isler, R.C.; Guilhem, D.; Hess, W.R.; Monier-Garbet, P.

    1994-09-01

    An experiment has been carried out to study impurity generation processes on an inertial limiter on Tore Supra. It is part of a plan to assemble a more detailed integrated picture of impurity generation at the inner wall, the outboard and vertical pump limiters, and the heating and current drive antennas. A system has been implemented to permit quantitative measurement of impurity sources from the outboard limiter in Tore Supra. Data are presented for a representative case in which the limiter is isolated as much as possible from connection with other Tore Supra plasma-facing components. The data are compared with results from the Monte-Carlo SOL impurity transport code BBQ, in an attempt to identify the mechanism for impurity release. Evidence of chemical sputtering as an important impurity source is seen.

  8. The effects of mixedness and entanglement on the properties of the entropic uncertainty in Heisenberg model with Dzyaloshinski-Moriya interaction

    NASA Astrophysics Data System (ADS)

    Zheng, Xiao; Zhang, Guo-Feng

    2017-01-01

    The effects of mixedness and entanglement on the lower bound and tightness of the entropic uncertainty in the Heisenberg model with Dzyaloshinski-Moriya (DM) interaction have been investigated. It is found that the mixedness can reflect the essence of the entropic uncertainty better than the entanglement. Meanwhile, the uncertainty of measurement results will be reduced by the entanglement and improved by the mixedness. The entanglement can destroy the tightness of the uncertainty, while the tightness will be improved with the increase in the mixedness. In addition, the tightness of the uncertainty in Heisenberg model can be expressed as a function of the magnetic properties, the strength of the DM interaction as well as the mixedness of the state and the functional form has no relationship with temperature. What's more, the entropic uncertain inequality becomes uncertain equality when the mixedness of the system reaches the minimum value. For a given mixedness, the tightness will be reduced with the increase in the strength of DM interaction at the antiferromagnetic case while the situation is just the opposite for the ferromagnetic case.

  9. Non-equilibrium STLS approach to transport properties of single impurity Anderson model

    SciTech Connect

    Rezai, Raheleh Ebrahimi, Farshad

    2014-04-15

    In this work, using the non-equilibrium Keldysh formalism, we study the effects of the electron–electron interaction and the electron-spin correlation on the non-equilibrium Kondo effect and the transport properties of the symmetric single impurity Anderson model (SIAM) at zero temperature by generalizing the self-consistent method of Singwi, Tosi, Land, and Sjolander (STLS) for a single-band tight-binding model with Hubbard type interaction to out of equilibrium steady-states. We at first determine in a self-consistent manner the non-equilibrium spin correlation function, the effective Hubbard interaction, and the double-occupancy at the impurity site. Then, using the non-equilibrium STLS spin polarization function in the non-equilibrium formalism of the iterative perturbation theory (IPT) of Yosida and Yamada, and Horvatic and Zlatic, we compute the spectral density, the current–voltage characteristics and the differential conductance as functions of the applied bias and the strength of on-site Hubbard interaction. We compare our spectral densities at zero bias with the results of numerical renormalization group (NRG) and depict the effects of the electron–electron interaction and electron-spin correlation at the impurity site on the aforementioned properties by comparing our numerical result with the order U{sup 2} IPT. Finally, we show that the obtained numerical results on the differential conductance have a quadratic universal scaling behavior and the resulting Kondo temperature shows an exponential behavior. -- Highlights: •We introduce for the first time the non-equilibrium method of STLS for Hubbard type models. •We determine the transport properties of SIAM using the non-equilibrium STLS method. •We compare our results with order-U2 IPT and NRG. •We show that non-equilibrium STLS, contrary to the GW and self-consistent RPA, produces the two Hubbard peaks in DOS. •We show that the method keeps the universal scaling behavior and correct

  10. Impact of the neoclassical distribution function on turbulent impurity and momentum fluxes: fluid model and gyrokinetic simulations

    NASA Astrophysics Data System (ADS)

    Manas, P.; Hornsby, W. A.; Angioni, C.; Camenen, Y.; Peeters, A. G.

    2017-03-01

    The impact of the neoclassical background on turbulent impurity transport is investigated by means of gyrokinetic simulations supported by fluid equations. The latter are derived, using a Laguerre polynomials expansion of the first order neoclassical distribution function, and analytical expressions of the turbulent momentum flux and impurity transport coefficients are assessed. Comparisons of gyrokinetic simulations including this neoclassical background (coupling between the codes GKW and NEO) and the fluid model are used to identify the main mechanisms behind the modification of the turbulent transport channels and benchmark the numerical implementation. These mechanisms include a modification of the parallel dynamics of the main ions and direct contributions stemming from the asymmetry in the parallel velocity space of the neoclassical distribution function. The latter which is found dominant for turbulent impurity transport, increases with increasing collisionality, R/{L}{Ti}, R/{L}n, impurity mass, safety factor and aspect ratio. These contributions to momentum and impurity fluxes are also found to depend on the directions of the toroidal magnetic field and plasma current.

  11. Submonolayer epitaxy with impurities

    NASA Astrophysics Data System (ADS)

    Kotrla, Miroslav; Krug, Joachim; Smilauer, Pavel

    2000-03-01

    The effect of impurities on epitaxial growth in the submonolayer regime is studied using kinetic Monte Carlo simulations of a two-species solid-on-solid growth model. Both species are mobile, and attractive interactions among adatoms and between adatoms and impurities are incorporated. Impurities can be codeposited with the growing material or predeposited prior to growth. The activated exchange of impurities and adatoms is identified as the key kinetic process in the formation a growth morphology in which the impurities decorate the island edges. The dependence of the island density N on flux F and coverage θ is studied in detail. The impurities strongly increase the island density without appreciably changing the exponent \\chi in the power law relation N ~ F^\\chi, apart from a saturation of the flux dependence at large F and small θ. Within the present model, even completely decorated island edges do not provide efficient barriers to the attachment of adatoms, and therefore the mechanism for the increase of \\chi proposed by D. Kandel [Phys. Rev. Lett. 78, 499 (1997)] is not operative. A simple analytic theory taking into account only the dependence of the adatom diffusion constant on impurity coverage is shown to provide semi-quantitative agreement with many features observed in the simulations.

  12. The Heisenberg-Weyl algebra on the circle and a related quantum mechanical model for hindered rotation.

    PubMed

    Kouri, Donald J; Markovich, Thomas; Maxwell, Nicholas; Bodmann, Bernhard G

    2009-07-02

    We discuss a periodic variant of the Heisenberg-Weyl algebra, associated with the group of translations and modulations on the circle. Our study of uncertainty minimizers leads to a periodic version of canonical coherent states. Unlike the canonical, Cartesian case, there are states for which the uncertainty product associated with the generators of the algebra vanishes. Next, we explore the supersymmetric (SUSY) quantum mechanical setting for the uncertainty-minimizing states and interpret them as leading to a family of "hindered rotors". Finally, we present a standard quantum mechanical treatment of one of these hindered rotor systems, including numerically generated eigenstates and energies.

  13. Free Energy of the Three-Dimensional Spin-12 Quantum Heisenberg Model to O[T6

    NASA Astrophysics Data System (ADS)

    Chang, Chih-chun

    2001-11-01

    By applying the Friedberg-Lee-Ren's theorem (Ann. Phys. (N.Y.) 228, 52 (1993)) to the spin-12 three-dimensional isotropic quantum Heisenberg system, we obtain the low-temperature expansion of the free energy through a field theoretical calculation done in the equivalent lattice boson system. We reproduced Dyson's result and also extended it from T5 to T6. Nevertheless, because of the peculiar property of the spin operator being neither bosonic nor fermionic, the extension is not easy to obtain by other method.

  14. Variational Monte Carlo method in the presence of spin-orbit interaction and its application to Kitaev and Kitaev-Heisenberg models

    NASA Astrophysics Data System (ADS)

    Kurita, Moyuru; Yamaji, Youhei; Morita, Satoshi; Imada, Masatoshi

    2015-07-01

    We propose an accurate variational Monte Carlo method applicable in the presence of the strong spin-orbit interactions. The algorithm is applicable even in a wider class of Hamiltonians that do not have the spin-rotational symmetry. Our variational wave functions consist of generalized Pfaffian-Slater wave functions that involve mixtures of singlet and triplet Cooper pairs, Jastrow-Gutzwiller-type projections, and quantum number projections. The generalized wave functions allow describing states including a wide class of symmetry-broken states, ranging from magnetic and/or charge ordered states to superconducting states and their fluctuations, on equal footing without any ad hoc ansatz for variational wave functions. We detail our optimization scheme for the generalized Pfaffian-Slater wave functions with complex-number variational parameters. Generalized quantum number projections are also introduced, which imposes the conservation of not only the momentum quantum number but also Wilson loops. As a demonstration of the capability of the present variational Monte Carlo method, the accuracy and efficiency is tested for the Kitaev and Kitaev-Heisenberg models, which lack the SU(2) spin-rotational symmetry except at the Heisenberg limit. The Kitaev model serves as a critical benchmark of the present method: The exact ground state of the model is a typical gapless quantum spin liquid far beyond the reach of simple mean-field wave functions. The newly introduced quantum number projections precisely reproduce the ground state degeneracy of the Kitaev spin liquids, in addition to their ground state energy. An application to a closely related itinerant model described by a multiorbital Hubbard model with the spin-orbit interaction also shows promising benchmark results. The strong-coupling limit of the multiorbital Hubbard model is indeed described by the Kitaev model. Our framework offers accurate solutions for the systems where strong electron correlation and spin

  15. Refined computational modeling of SOFCs degradation due to trace impurities in coal syngas

    NASA Astrophysics Data System (ADS)

    Sezer, Hayri

    The Solid Oxide Fuel Cell (SOFC) is a good alternative for clean and efficient power generation. These cells can be operated directly on a wide variety of fuels including biogas, hydrocarbon fuels and synthesized coal gas (syngas), which is a promising avenue for utilization of coal with much less environmental impact. One of the challenges in this technology is poisoning of SOFC anodes by trace impurities contained in coal syngas. One such impurity, phosphine is known to cause catastrophic failure of SOFC anode even at <10ppm concentrations. Fuel impurity degradation patterns can vary by different operating conditions such as humidity, applied current, temperature and anode thickness. In the present study, more detailed models are developed to predict the typical degradation behaviors observed in SOFC anode due to phosphine by extension of an in-house one-dimensional computational code. This model is first used to predict the effect of steam concentration on phosphine induced degradation in anode supported SOFCs. The model is refined based on the experimental observation, which indicate that the phosphine degradation is less severe in the absence of steam. Simulations results showed good agreement with experimental data. Then, a sensitivity analysis, using dual numbers automatic differentiation (DNAD) is performed to investigate the influence of empirical model parameters on model outputs, electrical potential, ohmic and polarization losses. Further, the refined one-dimensional model is extended to a three-dimensional model to study the phosphine induced performance degradation in relatively large planar cells operating on hydrogen fuel. The empirical model parameters are calibrated using button cell experiments and sensitivity analysis as a guide. These parameters are then used in planar cell simulations. The results from the three dimensional model show that the contaminant coverage of nickel and fuel distribution inside the anode is highly non-uniform. These

  16. Model development for deactivation of bisphenol-A adduct particles during crystallization under the influence of impurity

    NASA Astrophysics Data System (ADS)

    Alamdari, Abdolmohammad; Nourafkan, Ehsan; Jahanmiri, Abdolhosein

    2010-07-01

    A deactivation mechanism was developed to present the influence of 4-tert-butylphenol as a sample impurity on the bisphenol-A (BPA) adduct particles during the crystallization process. 4-tert-butylphenol is an organic sample impurity generally present in the reaction mixture of the industrial production of BPA. Kinetic parameters of growth, nucleation, agglomeration, and deactivation were estimated using the technique of model fitting to experimental data. The population and mass balances were used to model the adductive crystallization of BPA. Experiments were carried out in several plastic bottles as crystallizers in a rotating bath. Liquid and solid phase information during the course of experiments was provided using the methods of gas chromatography, sieve analysis, and scanning electron microscopy. The impurity influence on the solution thermodynamics was investigated by measuring the width of metastable zone in the presence and in the absence of 4-tert-butylphenol. Consistency of the model predictions of size distributions with the experimental data beyond the range where the parameters were optimized revealed the validity of the model and the accuracy of the parameter values. The results showed that traces of impurity would reduce the BPA solubility, widen the metastability zone, increase agglomeration, and deactivate the growth and nucleation sites on the crystals.

  17. Edge and impurity response in two-dimensional quantum antiferromagnets

    NASA Astrophysics Data System (ADS)

    Metlitski, Max A.; Sachdev, Subir

    2008-11-01

    Motivated by recent Monte Carlo simulations of Höglund and Sandvik (arXiv:0808.0408), we study edge response in square lattice quantum antiferromagnets. We use the O(3) nonlinear σ model to compute the decay asymptotics of the staggered magnetization, energy density, and local magnetic susceptibility away from the edge. We find that the total edge susceptibility is negative and diverges logarithmically as the temperature T→0 . We confirm the predictions of the continuum theory by performing a 1/S expansion of the microscopic Heisenberg model with the edge. We propose a qualitative explanation of the edge dimerization seen in Monte Carlo simulations by a theory of valence-bond-solid correlations in the Néel state. We also discuss the extension of the latter theory to the response of a single nonmagnetic impurity, and its connection to the theory of the deconfined critical point.

  18. Triple point temperature of neon isotopes: Dependence on nitrogen impurity and sealed-cell model

    SciTech Connect

    Pavese, F.; Steur, P. P. M.; Giraudi, D.

    2013-09-11

    This paper illustrates a study conducted at INRIM, to further check how some quantities influence the value of the triple point temperature of the neon high-purity isotopes {sup 20}Ne and {sup 22}Ne. The influence of nitrogen as a chemical impurity in neon is critical with regard to the present best total uncertainty achieved in the measurement of these triple points, but only one determination is available in the literature. Checks are reported, performed on two different samples of {sup 22}Ne known to contain a N{sub 2} amount of 157⋅10{sup −6}, using two different models of sealed cells. The model of the cell can, in principle, have some effects on the shape of the melting plateau or on the triple point temperature observed for the sample sealed in it. This can be due to cell thermal parameters, or because the INRIM cell element mod. c contains many copper wires closely packed, which can, in principle, constrain the interface and induce a premelting-like effect. The reported results on a cell mod. Bter show no evident effect from the cell model and provide a value for the effect of N{sub 2} in Ne liquidus point of 8.6(1.9) μK ppm N{sub 2}{sup −1}, only slightly different from the literature datum.

  19. On the accuracy of analytical models of impurity segregation during directional melt crystallization and their applicability for quantitative calculations

    NASA Astrophysics Data System (ADS)

    Voloshin, A. E.; Prostomolotov, A. I.; Verezub, N. A.

    2016-11-01

    The paper deals with the analysis of the accuracy of some one-dimensional (1D) analytical models of the axial distribution of impurities in the crystal grown from a melt. The models proposed by Burton-Prim-Slichter, Ostrogorsky-Muller and Garandet with co-authors are considered, these models are compared to the results of a two-dimensional (2D) numerical simulation. Stationary solutions as well as solutions for the initial transient regime obtained using these models are considered. The sources of errors are analyzed, a conclusion is made about the applicability of 1D analytical models for quantitative estimates of impurity incorporation into the crystal sample as well as for the solution of the inverse problems.

  20. Thermal entangled quantum Otto engine based on the two qubits Heisenberg model with Dzyaloshinskii-Moriya interaction in an external magnetic field

    NASA Astrophysics Data System (ADS)

    Wang, Hao; Wu, Guoxing; Chen, Daojiong

    2012-07-01

    Based on the isotropic two spin-1/2 qubits Heisenberg model with Dzyaloshinskii-Moriya interaction in a constant external magnetic field, we have constructed the entangled quantum Otto engine. Expressions for the basic thermodynamic quantities, i.e. the amount of heat exchange, the net work output and the efficiency, are derived. The influence of thermal entanglement on these basic thermodynamic quantities is investigated. Moreover, some intriguing features and their qualitative explanations in zero and finite magnetic field are given. The validity of the second law of thermodynamics is confirmed in the system. The results obtained here have general significance and will be useful in increasing understanding of the performance of an entangled quantum engine.

  1. Antiferroquadrupolar and Ising-nematic orders of a frustrated bilinear-biquadratic Heisenberg model and implications for the magnetism of FeSe.

    PubMed

    Yu, Rong; Si, Qimiao

    2015-09-11

    Motivated by the properties of the iron chalcogenides, we study the phase diagram of a generalized Heisenberg model with frustrated bilinear-biquadratic interactions on a square lattice. We identify zero-temperature phases with antiferroquadrupolar and Ising-nematic orders. The effects of quantum fluctuations and interlayer couplings are analyzed. We propose the Ising-nematic order as underlying the structural phase transition observed in the normal state of FeSe, and discuss the role of the Goldstone modes of the antiferroquadrupolar order for the dipolar magnetic fluctuations in this system. Our results provide a considerably broadened perspective on the overall magnetic phase diagram of the iron chalcogenides and pnictides, and are amenable to tests by new experiments.

  2. Stabilization of the chiral phase of the SU (6 m ) Heisenberg model on the honeycomb lattice with m particles per site for m larger than 1

    NASA Astrophysics Data System (ADS)

    Dufour, Jérôme; Mila, Frédéric

    2016-09-01

    We show that, when N is a multiple of 6 (N =6 m , where m is an integer), the SU (N) Heisenberg model on the honeycomb lattice with m particles per site has a clear tendency toward chiral order as soon as m ≥2 . This conclusion has been reached by a systematic variational Monte Carlo investigation of Gutzwiller projected wave functions as a function of m between the case of one particle per site (m =1 ), for which the ground state has recently been shown to be in a plaquette singlet state, and the m →∞ limit, where a mean-field approach has established that the ground state has chiral order. This demonstrates that the chiral phase can indeed be stabilized for not too large values of m , opening the way to its experimental realizations in other lattices.

  3. Antiferroquadrupolar and Ising-Nematic Orders of a Frustrated Bilinear-Biquadratic Heisenberg Model and Implications for the Magnetism of FeSe

    NASA Astrophysics Data System (ADS)

    Yu, Rong; Si, Qimiao

    2015-09-01

    Motivated by the properties of the iron chalcogenides, we study the phase diagram of a generalized Heisenberg model with frustrated bilinear-biquadratic interactions on a square lattice. We identify zero-temperature phases with antiferroquadrupolar and Ising-nematic orders. The effects of quantum fluctuations and interlayer couplings are analyzed. We propose the Ising-nematic order as underlying the structural phase transition observed in the normal state of FeSe, and discuss the role of the Goldstone modes of the antiferroquadrupolar order for the dipolar magnetic fluctuations in this system. Our results provide a considerably broadened perspective on the overall magnetic phase diagram of the iron chalcogenides and pnictides, and are amenable to tests by new experiments.

  4. Evidence for deconfined quantum criticality in a two-dimensional Heisenberg model with four-spin interactions.

    PubMed

    Sandvik, Anders W

    2007-06-01

    Using ground-state projector quantum Monte Carlo simulations in the valence-bond basis, it is demonstrated that nonfrustrating four-spin interactions can destroy the Néel order of the two-dimensional S=1/2 Heisenberg antiferromagnet and drive it into a valence-bond solid (VBS) phase. Results for spin and dimer correlations are consistent with a single continuous transition, and all data exhibit finite-size scaling with a single set of exponents, z=1, nu=0.78+/-0.03, and eta=0.26+/-0.03. The unusually large eta and an emergent U(1) symmetry, detected using VBS order parameter histograms, provide strong evidence for a deconfined quantum critical point.

  5. Finite-Temperature Crossover Phenomenon in the S = 1/2 Antiferromagnetic Heisenberg Model on the Kagome Lattice

    NASA Astrophysics Data System (ADS)

    Shimokawa, Tokuro; Kawamura, Hikaru

    2016-11-01

    Thermal properties of the S = 1/2 kagome Heisenberg antiferromagnet at low temperatures are investigated by means of the Hams-de Raedt method for clusters of up to 36 sites possessing a full symmetry of the lattice. The specific heat exhibits, in addition to the double peaks, the third and the fourth peaks at lower temperatures. With decreasing the temperature, the type of the magnetic short-range order (SRO) changes around the third-peak temperature from the √{3} × √{3} to the q = 0 states, suggesting that the third peak of the specific heat is associated with a crossover phenomenon between the spin-liquid states with distinct magnetic SRO. Experimental implications are discussed.

  6. Fast imaging measurements and modeling of neutral and impurity density on C-2U

    NASA Astrophysics Data System (ADS)

    Granstedt, Erik; Deng, B.; Dettrick, S.; Gupta, D. K.; Osin, D.; Roche, T.; Zhai, K.; TAE Team

    2016-10-01

    The C-2U device employed neutral beam injection and end-biasing to sustain an advanced beam-driven Field-Reversed Configuration plasma for 5+ ms, beyond characteristic transport time-scales. Three high-speed, filtered cameras observed visible light emission from neutral hydrogen and impurities, as well as deuterium pellet ablation and compact-toroid injection which were used for auxiliary particle fueling. Careful vacuum practices and titanium gettering successfully reduced neutral recycling from the confinement vessel wall. As a result, a large fraction of the remaining neutrals originate from charge-exchange between the neutral beams and plasma ions. Measured H/D- α emission is used with DEGAS2 neutral particle modeling to reconstruct the strongly non-axissymmetric neutral distribution. This is then used in fast-ion modeling to more accurately estimate their charge-exchange loss rate. Oxygen emission due to electron-impact excitation and charge-exchange recombination has also been measured using fast imaging. Reconstructed emissivity of O4+ is localized on the outboard side of the core plasma near the estimated location of the separatrix inferred by external magnetic measurements. Tri Alpha Energy.

  7. Quantum phase transition, universality, and scaling behaviors in the spin-1/2 Heisenberg model with ferromagnetic and antiferromagnetic competing interactions on a honeycomb lattice

    NASA Astrophysics Data System (ADS)

    Huang, Yi-Zhen; Xi, Bin; Chen, Xi; Li, Wei; Wang, Zheng-Chuan; Su, Gang

    2016-06-01

    The quantum phase transition, scaling behaviors, and thermodynamics in the spin-1/2 quantum Heisenberg model with antiferromagnetic coupling J >0 in the armchair direction and ferromagnetic interaction J'<0 in the zigzag direction on a honeycomb lattice are systematically studied using the continuous-time quantum Monte Carlo method. By calculating the Binder ratio Q2 and spin stiffness ρ in two directions for various coupling ratios α =J'/J under different lattice sizes, we found that a quantum phase transition from the dimerized phase to the stripe phase occurs at the quantum critical point αc=-0.93 . Through the finite-size scaling analysis on Q2, ρx, and ρy, we determined the critical exponent related to the correlation length ν to be 0.7212(8), implying that this transition falls into a classical Heisenberg O(3) universality. A zero magnetization plateau is observed in the dimerized phase, whose width decreases with increasing α . A phase diagram in the coupling ratio α -magnetic field h plane is obtained, where four phases, including dimerized, stripe, canted stripe, and polarized, are identified. It is also unveiled that the temperature dependence of the specific heat C (T ) for different α 's intersects precisely at one point, similar to that of liquid 3He under different pressures and several magnetic compounds under various magnetic fields. The scaling behaviors of Q2, ρ , and C (T ) are carefully analyzed. The susceptibility is compared with the experimental data to give the magnetic parameters of both compounds.

  8. Quantum phase transition, universality, and scaling behaviors in the spin-1/2 Heisenberg model with ferromagnetic and antiferromagnetic competing interactions on a honeycomb lattice.

    PubMed

    Huang, Yi-Zhen; Xi, Bin; Chen, Xi; Li, Wei; Wang, Zheng-Chuan; Su, Gang

    2016-06-01

    The quantum phase transition, scaling behaviors, and thermodynamics in the spin-1/2 quantum Heisenberg model with antiferromagnetic coupling J>0 in the armchair direction and ferromagnetic interaction J^{'}<0 in the zigzag direction on a honeycomb lattice are systematically studied using the continuous-time quantum Monte Carlo method. By calculating the Binder ratio Q_{2} and spin stiffness ρ in two directions for various coupling ratios α=J^{'}/J under different lattice sizes, we found that a quantum phase transition from the dimerized phase to the stripe phase occurs at the quantum critical point α_{c}=-0.93. Through the finite-size scaling analysis on Q_{2}, ρ_{x}, and ρ_{y}, we determined the critical exponent related to the correlation length ν to be 0.7212(8), implying that this transition falls into a classical Heisenberg O(3) universality. A zero magnetization plateau is observed in the dimerized phase, whose width decreases with increasing α. A phase diagram in the coupling ratio α-magnetic field h plane is obtained, where four phases, including dimerized, stripe, canted stripe, and polarized, are identified. It is also unveiled that the temperature dependence of the specific heat C(T) for different α's intersects precisely at one point, similar to that of liquid ^{3}He under different pressures and several magnetic compounds under various magnetic fields. The scaling behaviors of Q_{2}, ρ, and C(T) are carefully analyzed. The susceptibility is compared with the experimental data to give the magnetic parameters of both compounds.

  9. Effects of correlated hybridization in the single-impurity Anderson model

    NASA Astrophysics Data System (ADS)

    Líbero, Valter; Veiga, Rodrigo

    2013-03-01

    The development of new materials often dependents on the theoretical foundations which study the microscopic matter, i.e., the way atoms interact and create distinct configurations. Among the interesting materials, those with partially filled d or f orbitals immersed in nonmagnetic metals have been described by the Anderson model, which takes into account Coulomb correlation (U) when a local level (energy Ed) is doubled occupied, and an electronic hybridization between local levels and conduction band states. In addition, here we include a correlated hybridization term, which depends on the local-level occupation number involved. This term breaks particle-hole symmetry (even when U + 2Ed = 0), enhances charge fluctuations on local levels and as a consequence strongly modifies the crossover between the Hamiltonian fixed-points, even suppressing one or other. We exemplify these behaviors showing data obtained from the Numerical Renormalization Group (NRG) computation for the impurity temperature-dependent specific heat, entropy and magnetic susceptibility. The interleaving procedure is used to recover the continuum spectrum after the NRG-logarithmic discretization of the conduction band. Fundação de Amparo à Pesquisa do Estado de São Paulo - FAPESP.

  10. Fermi-liquid theory for the single-impurity Anderson model

    NASA Astrophysics Data System (ADS)

    Mora, Christophe; Moca, Cǎtǎlin Paşcu; von Delft, Jan; Zaránd, Gergely

    2015-08-01

    We generalize Nozières' Fermi-liquid theory for the low-energy behavior of the Kondo model to that of the single-impurity Anderson model. In addition to the electrons' phase shift at the Fermi energy, the low-energy Fermi-liquid theory is characterized by four Fermi-liquid parameters: the two given by Nozières that enter to first order in the excitation energy, and two additional ones that enter to second order and are needed away from particle-hole symmetry. We express all four parameters in terms of zero-temperature physical observables, namely the local charge and spin susceptibilities and their derivatives with respect to the local level position. We determine these in terms of the bare parameters of the Anderson model using Bethe ansatz and numerical renormalization group (NRG) calculations. Our low-energy Fermi-liquid theory applies throughout the crossover from the strong-coupling Kondo regime via the mixed-valence regime to the empty-orbital regime. From the Fermi-liquid theory, we determine the conductance through a quantum dot symmetrically coupled to two leads in the regime of small magnetic field, low temperature, and small bias voltage, and compute the coefficients of the ˜B2 , ˜T2 , and ˜V2 terms exactly in terms of the Fermi-liquid parameters. The coefficients of T2, V2, and B2 are found to change sign during the Kondo to empty-orbital crossover. The crossover becomes universal in the limit that the local interaction is much larger than the level width. For completeness, we also compute the shot noise and discuss the resulting Fano factor.

  11. The Consultancy Activity on In Silico Models for Genotoxic Prediction of Pharmaceutical Impurities.

    PubMed

    Pavan, Manuela; Kovarich, Simona; Bassan, Arianna; Broccardo, Lorenza; Yang, Chihae; Fioravanzo, Elena

    2016-01-01

    The toxicological assessment of DNA-reactive/mutagenic or clastogenic impurities plays an important role in the regulatory process for pharmaceuticals; in this context, in silico structure-based approaches are applied as primary tools for the evaluation of the mutagenic potential of the drug impurities. The general recommendations regarding such use of in silico methods are provided in the recent ICH M7 guideline stating that computational (in silico) toxicology assessment should be performed using two (Q)SAR prediction methodologies complementing each other: a statistical-based method and an expert rule-based method.Based on our consultant experience, we describe here a framework for in silico assessment of mutagenic potential of drug impurities. Two main applications of in silico methods are presented: (1) support and optimization of drug synthesis processes by providing early indication of potential genotoxic impurities and (2) regulatory evaluation of genotoxic potential of impurities in compliance with the ICH M7 guideline. Some critical case studies are also discussed.

  12. GW approach to electron-electron interactions within the Anderson impurity model: Kondo correlated quantum transport through two coupled molecules

    NASA Astrophysics Data System (ADS)

    Aksu, H.; Goker, A.

    2017-03-01

    We invoke the nonequilibrium self-consistent GW method within the Anderson impurity model to investigate the dynamical effects occurring in a nanojunction comprised of two coupled molecules. Contrary to the previous single impurity model calculations based on the GW approximation, we observe that the density of states manages to capture both the Kondo resonance and the Breit-Wigner resonances associated with the HOMO and LUMO levels of the molecule. Moreover, the prominence of the Kondo resonance grows dramatically upon switching from the intermediate to the weak coupling regime involving large U / Γ values. The conductance is calculated as a function of the HOMO level and the applied bias across the molecular nanojunction. Calculated conductance curves deviate from the monotonic decay behaviour as a function of the bias when the half-filling condition is not met. The importance of the effect of the molecule-molecule coupling for the electron transport phenomena is also investigated.

  13. Heisenberg and the Interpretation of Quantum Mechanics

    NASA Astrophysics Data System (ADS)

    Camilleri, Kristian

    2009-02-01

    Preface; 1. Introduction; Part I. The Emergence of Quantum Mechanics: 2. Quantum mechanics and the principle of observability; 3. The problem of interpretation; Part II. The Heisenberg-Bohr Dialogue: 4. The wave-particle duality; 5. Indeterminacy and the limits of classical concepts: the turning point in Heisenberg's thought; 6. Heisenberg and Bohr: divergent viewpoints of complementarity; Part III. Heisenberg's Epistemology and Ontology of Quantum Mechanics: 7. The transformation of Kantian philosophy; 8. The linguistic turn in Heisenberg's thought; Conclusion; References; Index.

  14. Heisenberg and the Interpretation of Quantum Mechanics

    NASA Astrophysics Data System (ADS)

    Camilleri, Kristian

    2011-09-01

    Preface; 1. Introduction; Part I. The Emergence of Quantum Mechanics: 2. Quantum mechanics and the principle of observability; 3. The problem of interpretation; Part II. The Heisenberg-Bohr Dialogue: 4. The wave-particle duality; 5. Indeterminacy and the limits of classical concepts: the turning point in Heisenberg's thought; 6. Heisenberg and Bohr: divergent viewpoints of complementarity; Part III. Heisenberg's Epistemology and Ontology of Quantum Mechanics: 7. The transformation of Kantian philosophy; 8. The linguistic turn in Heisenberg's thought; Conclusion; References; Index.

  15. EMC3-EIRENE modelling of edge impurity transport in the stochastic layer of the large helical device compared with extreme ultraviolet emission measurements

    NASA Astrophysics Data System (ADS)

    Dai, Shuyu; Kobayashi, M.; Kawamura, G.; Morita, S.; Zhang, H. M.; Oishi, T.; Feng, Y.; Wang, D. Z.; Suzuki, Y.; the LHD Experimental Group

    2016-06-01

    The transport properties and line emissions of carbon impurity in the stochastic layer of the Large Helical Device have been investigated with the 3D edge transport code EMC3-EIRENE. A parameter study has been performed to examine the sensitivity of the simulation results on each transport term in the impurity transport model and the impurity source characteristics, i.e. the source amount and the location. The modelling has revealed that in order to reproduce the experimental results of the emission distribution, the impurity perpendicular transport coefficient (D imp) and the first wall source play important roles, while changes to the ion thermal and the friction forces are rather irrelevant. The detailed study of flux tube tracing and magnetic field structure in the edge stochastic layer, in relation to impurity transport, has shown that the deeper penetration of impurity into the higher plasma density region due to the enhanced D imp and the first wall source is responsible for the change of emission pattern as well as the intensity. The analysis indicates that D imp might be larger than that of background plasma by a few factors and also that there probably exists a substantial amount of first wall impurity source.

  16. A novel QSAR model of Salmonella mutagenicity and its application in the safety assessment of drug impurities

    SciTech Connect

    Valencia, Antoni; Prous, Josep; Mora, Oscar; Sadrieh, Nakissa; Valerio, Luis G.

    2013-12-15

    As indicated in ICH M7 draft guidance, in silico predictive tools including statistically-based QSARs and expert analysis may be used as a computational assessment for bacterial mutagenicity for the qualification of impurities in pharmaceuticals. To address this need, we developed and validated a QSAR model to predict Salmonella t. mutagenicity (Ames assay outcome) of pharmaceutical impurities using Prous Institute's Symmetry℠, a new in silico solution for drug discovery and toxicity screening, and the Mold2 molecular descriptor package (FDA/NCTR). Data was sourced from public benchmark databases with known Ames assay mutagenicity outcomes for 7300 chemicals (57% mutagens). Of these data, 90% was used to train the model and the remaining 10% was set aside as a holdout set for validation. The model's applicability to drug impurities was tested using a FDA/CDER database of 951 structures, of which 94% were found within the model's applicability domain. The predictive performance of the model is acceptable for supporting regulatory decision-making with 84 ± 1% sensitivity, 81 ± 1% specificity, 83 ± 1% concordance and 79 ± 1% negative predictivity based on internal cross-validation, while the holdout dataset yielded 83% sensitivity, 77% specificity, 80% concordance and 78% negative predictivity. Given the importance of having confidence in negative predictions, an additional external validation of the model was also carried out, using marketed drugs known to be Ames-negative, and obtained 98% coverage and 81% specificity. Additionally, Ames mutagenicity data from FDA/CFSAN was used to create another data set of 1535 chemicals for external validation of the model, yielding 98% coverage, 73% sensitivity, 86% specificity, 81% concordance and 84% negative predictivity. - Highlights: • A new in silico QSAR model to predict Ames mutagenicity is described. • The model is extensively validated with chemicals from the FDA and the public domain. • Validation tests

  17. A novel QSAR model of Salmonella mutagenicity and its application in the safety assessment of drug impurities.

    PubMed

    Valencia, Antoni; Prous, Josep; Mora, Oscar; Sadrieh, Nakissa; Valerio, Luis G

    2013-12-15

    As indicated in ICH M7 draft guidance, in silico predictive tools including statistically-based QSARs and expert analysis may be used as a computational assessment for bacterial mutagenicity for the qualification of impurities in pharmaceuticals. To address this need, we developed and validated a QSAR model to predict Salmonella t. mutagenicity (Ames assay outcome) of pharmaceutical impurities using Prous Institute's Symmetry(SM), a new in silico solution for drug discovery and toxicity screening, and the Mold2 molecular descriptor package (FDA/NCTR). Data was sourced from public benchmark databases with known Ames assay mutagenicity outcomes for 7300 chemicals (57% mutagens). Of these data, 90% was used to train the model and the remaining 10% was set aside as a holdout set for validation. The model's applicability to drug impurities was tested using a FDA/CDER database of 951 structures, of which 94% were found within the model's applicability domain. The predictive performance of the model is acceptable for supporting regulatory decision-making with 84±1% sensitivity, 81±1% specificity, 83±1% concordance and 79±1% negative predictivity based on internal cross-validation, while the holdout dataset yielded 83% sensitivity, 77% specificity, 80% concordance and 78% negative predictivity. Given the importance of having confidence in negative predictions, an additional external validation of the model was also carried out, using marketed drugs known to be Ames-negative, and obtained 98% coverage and 81% specificity. Additionally, Ames mutagenicity data from FDA/CFSAN was used to create another data set of 1535 chemicals for external validation of the model, yielding 98% coverage, 73% sensitivity, 86% specificity, 81% concordance and 84% negative predictivity.

  18. Topological defects of Néel order and Kondo singlet formation for the Kondo-Heisenberg model on a honeycomb lattice

    NASA Astrophysics Data System (ADS)

    Goswami, Pallab; Si, Qimiao

    2014-01-01

    Heavy-fermion systems represent a prototypical setting to study magnetic quantum phase transitions. A particular focus has been on the physics of Kondo destruction, which captures quantum criticality beyond the Landau framework of order-parameter fluctuations. In this context, we study the spin one-half Kondo-Heisenberg model on a honeycomb lattice at half filling. The problem is approached from the Kondo-destroyed, antiferromagnetically ordered insulating phase. We describe the local moments in terms of a coarse grained quantum nonlinear sigma model, and show that the skyrmion defects of the antiferromagnetic order parameter host a number of competing order parameters. In addition to the spin Peierls, charge and current density wave order parameters, we identify for the first time Kondo singlets as the competing orders of the antiferromagnetism. We show that the antiferromagnetism and various competing singlet orders can be related to each other via generalized chiral transformations of the underlying fermions. We also show that the conduction electrons acquire a Berry phase through their coupling to the hedgehog configurations of the Néel order, which cancels the Berry phase of the local moments. Our results demonstrate the competition between the Kondo singlet formation and spin-Peierls order when the antiferromagnetic order is suppressed, thereby shedding new light on the global phase diagram of heavy-fermion systems at zero temperature.

  19. Variational wave functions for the S =1/2 Heisenberg model on the anisotropic triangular lattice: Spin liquids and spiral orders

    NASA Astrophysics Data System (ADS)

    Ghorbani, Elaheh; Tocchio, Luca F.; Becca, Federico

    2016-02-01

    By using variational wave functions and quantum Monte Carlo techniques, we investigate the complete phase diagram of the Heisenberg model on the anisotropic triangular lattice, where two out of three bonds have superexchange couplings J and the third one has instead J'. This model interpolates between the square lattice and the isotropic triangular one, for J'/J ≤1 , and between the isotropic triangular lattice and a set of decoupled chains, for J /J'≤1 . We consider all the fully symmetric spin liquids that can be constructed with the fermionic projective-symmetry group classification (Zhou and Wen, arXiv:cond-mat/0210662) and we compare them with the spiral magnetic orders that can be accommodated on finite clusters. Our results show that, for J'/J ≤1 , the phase diagram is dominated by magnetic orderings, even though a spin-liquid state may be possible in a small parameter window, i.e., 0.7 ≲J'/J ≲0.8 . In contrast, for J /J'≤1 , a large spin-liquid region appears close to the limit of decoupled chains, i.e., for J /J'≲0.6 , while magnetically ordered phases with spiral order are stabilized close to the isotropic point.

  20. Heisenberg Model Analysis on Inelastic Powder Neutron Scattering Data Using Pure and K doped BaMn2 As2 samples

    NASA Astrophysics Data System (ADS)

    Ramazanoglu, Mehmet; Sapkota, A.; Pandey, A.; Johnston, D.; Goldman, Alan; Kreyssig, A.; Abernathy, D.; Niedziela, J.; Stone, M.; McQueeney, R. J.

    Low temperature powder inelastic neutron scattering measurements (INS) were performed on powders of Ba(1-x)KxMn2As2 with x=0(BMA),0.125 and 0.25. BMA is a G type antiferromagnet (AFM) which has local magnetic modulations bridging between the pnictide and cuprate superconductors. Hole doping (K) introduces more metallic behavior. The magnetic contribution to the intensities were retrieved by subtracting the estimated phonon background obtained at high momentum transfers from the raw. The resultant estimated magnetic intensities were analyzed by using damped harmonic oscillator model. The K doping effects create a broadening in the magnetic peak profiles consistent with expected weak FM fluctuations. We also analyzed the INS data using a powder integration routine which is based on J1-J2-Jz Heisenberg Model. The Monte Carlo integration technique is used to obtain the powder-averaged S(Q,E) for a series of Js. The representative values (with lowest chi-squared) obtained for BMA are in agreement with previous results. The values obtained for K doped samples were found in the close proximity to the parent ones. Overall we conclude that the original AFM structure seen in BMA retained its character even in the K doped samples with minimal differences. Work at Ames Laboratory is supported by USDOE under Contract No. DE-AC02-07CH11358 and Work at ITU is supported by TUBITAK 2232.

  1. Multicritical point in a diluted bilayer Heisenberg quantum antiferromagnet.

    PubMed

    Sandvik, Anders W

    2002-10-21

    The S=1/2 Heisenberg bilayer antiferromagnet with randomly removed interlayer dimers is studied using quantum Monte Carlo simulations. A zero-temperature multicritical point (p(*),g(*)) at the classical percolation density p=p(*) and interlayer coupling g(*) approximately equal 0.16 is demonstrated. The quantum critical exponents of the percolating cluster are determined using finite-size scaling. It is argued that the associated finite-temperature quantum critical regime extends to zero interlayer coupling and could be relevant for antiferromagnetic cuprates doped with nonmagnetic impurities.

  2. Dynamical impurity problems

    SciTech Connect

    Emery, V.J.; Kivelson, S.A.

    1993-12-31

    In the past few years there has been a resurgence of interest in dynamical impurity problems, as a result of developments in the theory of correlated electron systems. The general dynamical impurity problem is a set of conduction electrons interacting with an impurity which has internal degrees of freedom. The simplest and earliest example, the Kondo problem, has attracted interest since the mid-sixties not only because of its physical importance but also as an example of a model displaying logarithmic divergences order by order in perturbation theory. It provided one of the earliest applications of the renormalization group method, which is designed to deal with just such a situation. As we shall see, the antiferromagnetic Kondo model is controlled by a strong-coupling fixed point, and the essence of the renormalization group solution is to carry out the global renormalization numerically starting from the original (weak-coupling) Hamiltonian. In these lectures, we shall describe an alternative route in which we identify an exactly solvable model which renormalizes to the same fixed point as the original dynamical impurity problem. This approach is akin to determining the critical behavior at a second order phase transition point by solving any model in a given universality class.

  3. Microscopic Origin of Heisenberg and Non-Heisenberg Exchange Interactions in Ferromagnetic bcc Fe.

    PubMed

    Kvashnin, Y O; Cardias, R; Szilva, A; Di Marco, I; Katsnelson, M I; Lichtenstein, A I; Nordström, L; Klautau, A B; Eriksson, O

    2016-05-27

    By means of first principles calculations, we investigate the nature of exchange coupling in ferromagnetic bcc Fe on a microscopic level. Analyzing the basic electronic structure reveals a drastic difference between the 3d orbitals of E_{g} and T_{2g} symmetries. The latter ones define the shape of the Fermi surface, while the former ones form weakly interacting impurity levels. We demonstrate that, as a result of this, in Fe the T_{2g} orbitals participate in exchange interactions, which are only weakly dependent on the configuration of the spin moments and thus can be classified as Heisenberg-like. These couplings are shown to be driven by Fermi surface nesting. In contrast, for the E_{g} states, the Heisenberg picture breaks down since the corresponding contribution to the exchange interactions is shown to strongly depend on the reference state they are extracted from. Our analysis of the nearest-neighbor coupling indicates that the interactions among E_{g} states are mainly proportional to the corresponding hopping integral and thus can be attributed to be of double-exchange origin. By making a comparison to other magnetic transition metals, we put the results of bcc Fe into context and argue that iron has a unique behavior when it comes to magnetic exchange interactions.

  4. Determination of Cefoperazone Sodium in Presence of Related Impurities by Linear Support Vector Regression and Partial Least Squares Chemometric Models

    PubMed Central

    Naguib, Ibrahim A.; Abdelaleem, Eglal A.; Zaazaa, Hala E.; Hussein, Essraa A.

    2015-01-01

    A comparison between partial least squares regression and support vector regression chemometric models is introduced in this study. The two models are implemented to analyze cefoperazone sodium in presence of its reported impurities, 7-aminocephalosporanic acid and 5-mercapto-1-methyl-tetrazole, in pure powders and in pharmaceutical formulations through processing UV spectroscopic data. For best results, a 3-factor 4-level experimental design was used, resulting in a training set of 16 mixtures containing different ratios of interfering moieties. For method validation, an independent test set consisting of 9 mixtures was used to test predictive ability of established models. The introduced results show the capability of the two proposed models to analyze cefoperazone in presence of its impurities 7-aminocephalosporanic acid and 5-mercapto-1-methyl-tetrazole with high trueness and selectivity (101.87 ± 0.708 and 101.43 ± 0.536 for PLSR and linear SVR, resp.). Analysis results of drug products were statistically compared to a reported HPLC method showing no significant difference in trueness and precision, indicating the capability of the suggested multivariate calibration models to be reliable and adequate for routine quality control analysis of drug product. SVR offers more accurate results with lower prediction error compared to PLSR model; however, PLSR is easy to handle and fast to optimize. PMID:26664764

  5. Qualitative breakdown of the noncrossing approximation for the symmetric one-channel Anderson impurity model at all temperatures

    NASA Astrophysics Data System (ADS)

    Sposetti, C. N.; Manuel, L. O.; Roura-Bas, P.

    2016-08-01

    The Anderson impurity model is studied by means of the self-consistent hybridization expansions in its noncrossing (NCA) and one-crossing (OCA) approximations. We have found that for the one-channel spin-1 /2 particle-hole symmetric Anderson model, the NCA results are qualitatively wrong for any temperature, even when the approximation gives the exact threshold exponents of the ionic states. Actually, the NCA solution describes an overscreened Kondo effect, because it is the same as for the two-channel infinite-U single-level Anderson model. We explicitly show that the NCA is unable to distinguish between these two very different physical systems, independently of temperature. Using the impurity entropy as an example, we show that the low-temperature values of the NCA entropy for the symmetric case yield the limit Simp(T =0 ) →ln√{2 }, which corresponds to the zero temperature entropy of the overscreened Kondo model. Similar pathologies are predicted for any other thermodynamic property. On the other hand, we have found that the OCA approach lifts the artificial mapping between the models and restores correct properties of the ground state, for instance, a vanishing entropy at low enough temperatures Simp(T =0 ) →0 . Our results indicate that the very well known NCA should be used with caution close to the symmetric point of the Anderson model.

  6. Impurities in silicon solar cells

    NASA Technical Reports Server (NTRS)

    Hopkins, R. H.

    1985-01-01

    Metallic impurities, both singly and in combinations, affect the performance of silicon solar cells. Czochralski silicon web crystals were grown with controlled additions of secondary impurities. The primary electrical dopants were boron and phosphorus. The silicon test ingots were grown under controlled and carefully monitored conditions from high-purity charge and dopant material to minimize unintentional contamination. Following growth, each crystal was characterized by chemical, microstructural, electrical, and solar cell tests to provide a detailed and internally consistent description of the relationships between silicon impurity concentration and solar cell performance. Deep-level spectroscopy measurements were used to measure impurity concentrations at levels below the detectability of other techniques and to study thermally-induced changes in impurity activity. For the majority of contaminants, impurity-induced performance loss is due to a reduction of the base diffusion length. From these observations, a semi-empirical model which predicts cell performance as a function of metal impurity concentration was formulated. The model was then used successfully to predict the behavior of solar cells bearing as many as 11 different impurities.

  7. Numerical evidence for a chiral spin liquid in the XXZ antiferromagnetic Heisenberg model on the kagome lattice at m =2/3 magnetization

    NASA Astrophysics Data System (ADS)

    Kumar, Krishna; Changlani, Hitesh J.; Clark, Bryan K.; Fradkin, Eduardo

    2016-10-01

    We perform an exact-diagonalization study of the spin-1/2 XXZ Heisenberg antiferromagnet on the kagome lattice at finite magnetization m =2/3 with an emphasis on the X Y point (Jz=0 ) and in the presence of a small chiral term. Recent analytic work by Kumar et al. [K. Kumar, K. Sun, and E. Fradkin, Phys. Rev. B 90, 174409 (2014), 10.1103/PhysRevB.90.174409] on the same model, using a newly developed flux attachment transformation, predicts a plateau at this value of the magnetization described by a chiral spin liquid (CSL) with a spin Hall conductance of σx y=1/2 . Such a state is topological in nature, has a ground-state degeneracy, and exhibits fractional excitations. We analyze the degeneracy structure in the low-energy manifold, identify the candidate topological states, and use them to compute the modular matrices and Chern numbers, all of which strongly agree with expected theoretical behavior for the σx y=1/2 CSL. In the limit of zero chirality, we find on most (not all) clusters that the topological invariants are still those of a CSL.

  8. Multiple Quantum Coherences (MQ) NMR and Entanglement Dynamics in the Mixed-Three-Spin XXX Heisenberg Model with Single-Ion Anisotropy

    NASA Astrophysics Data System (ADS)

    Arian Zad, Hamid

    2016-12-01

    We analytically investigate Multiple Quantum (MQ) NMR dynamics in a mixed-three-spin (1/2,1,1/2) system with XXX Heisenberg model at the front of an external homogeneous magnetic field B. A single-ion anisotropy property ζ is considered for the spin-1. The intensities dependence of MQ NMR coherences on their orders (zeroth and second orders) for two pairs of spins (1,1/2) and (1/2,1/2) of the favorite tripartite system are obtained. It is also investigated dynamics of the pairwise quantum entanglement for the bipartite (sub)systems (1,1/2) and (1/2,1/2) permanently coupled by, respectively, coupling constants J}1 and J}2, by means of concurrence and fidelity. Then, some straightforward comparisons are done between these quantities and the intensities of MQ NMR coherences and ultimately some interesting results are reported. We also show that the time evolution of MQ coherences based on the reduced density matrix of the pair spins (1,1/2) is closely connected with the dynamics of the pairwise entanglement. Finally, we prove that one can introduce MQ coherence of the zeroth order corresponds to the pair spins (1,1/2) as an entanglement witness at some special time intervals.

  9. The field-induced laws of thermodynamic properties in the two-dimensional spin-1 ferromagnetic Heisenberg model with the exchange and single-ion anisotropies

    NASA Astrophysics Data System (ADS)

    Pu, Qiurong; Chen, Yuan

    2013-02-01

    Green's function method is applied to investigate the two-dimensional spin-1 ferromagnetic Heisenberg model with the exchange and single-ion anisotropies. In the presence of the magnetic field, the effects of the anisotropies and field on the thermodynamic properties are obtained within the random phase approximation combining with Anderson-Callen approximation. The field-induced laws are found for the thermodynamic properties. Field dependences of heights of the susceptibility maximum and specific heat maximum fit well to power laws. The linear increase at high fields is shown for positions of the susceptibility maximum and specific heat maximum. A power law at low fields occurs for the position of the susceptibility maximum. At the positions of the maxima, the magnetization and internal energy display the power-law increase and linear decrease with the field, respectively. The exponents of the power laws are dependent of the anisotropies, as well as the slopes of the linear laws. Our results do not support the 2/3 power law which was obtained by the Landau theory.

  10. Bi-stability in single impurity Anderson model with strong electron-phonon interaction(polaron regime)

    NASA Astrophysics Data System (ADS)

    Eskandari-asl, Amir

    2016-09-01

    We consider a single impurity Anderson model (SIAM) in which the quantum dot(QD) is strongly coupled to a phonon bath in polaron regime. This coupling results in an effective e-e attraction. By computing the self energies using a current conserving approximation which is up to second order in this effective attraction, we show that if the interaction is strong enough, in non particle-hole (PH) symmetric case, the system would be bi-stable and we have hysteresis loop in the I-V characteristic. Moreover, the system shows negative differential conductance in some bias voltage intervals.

  11. Coexistence of twisted and untwisted crystals: An impurity/structural order model with implications for agate patterns

    USGS Publications Warehouse

    Comer, J.; Ortoleva, P.

    2007-01-01

    Coexistence of twisted and untwisted crystals is explained via a model that accounts for the coupling of the entropic and energetic effects of impurities and a supra-lattice-scale structural order parameter. It is shown that twisted impure crystals can be in equilibrium with untwisted purer ones. The model explains how coexistence can occur in agates and other systems under hydrostatic stress. The model implies that untwisted crystals grown under one set of conditions could undergo a phase separation that, when accompanied by an imposed compositional gradient, leads to commonly observed, alternating bands of twisted and untwisted crystals and, when occurring in the absence of an external gradient, mossy patterns of crystal texture can emerge. This phenomenon is not related to anisotropic applied stress. Rather coexistence is a consequence of a compositional segregation/twist phase transition. Since twist coexistence is a compositional equilibrium, it arises from the exchange between bulk phases; hence, the detailed nature of the atomic structure within an interface between twisted and untwisted zones is not relevant. The approach places crystal-twist phenomena within the theory of order/disorder phase transitions.

  12. Lindblad-driven discretized leads for nonequilibrium steady-state transport in quantum impurity models: Recovering the continuum limit

    NASA Astrophysics Data System (ADS)

    Schwarz, F.; Goldstein, M.; Dorda, A.; Arrigoni, E.; Weichselbaum, A.; von Delft, J.

    2016-10-01

    The description of interacting quantum impurity models in steady-state nonequilibrium is an open challenge for computational many-particle methods: the numerical requirement of using a finite number of lead levels and the physical requirement of describing a truly open quantum system are seemingly incompatible. One possibility to bridge this gap is the use of Lindblad-driven discretized leads (LDDL): one couples auxiliary continuous reservoirs to the discretized lead levels and represents these additional reservoirs by Lindblad terms in the Liouville equation. For quadratic models governed by Lindbladian dynamics, we present an elementary approach for obtaining correlation functions analytically. In a second part, we use this approach to explicitly discuss the conditions under which the continuum limit of the LDDL approach recovers the correct representation of thermal reservoirs. As an analytically solvable example, the nonequilibrium resonant level model is studied in greater detail. Lastly, we present ideas towards a numerical evaluation of the suggested Lindblad equation for interacting impurities based on matrix product states. In particular, we present a reformulation of the Lindblad equation, which has the useful property that the leads can be mapped onto a chain where both the Hamiltonian dynamics and the Lindblad driving are local at the same time. Moreover, we discuss the possibility to combine the Lindblad approach with a logarithmic discretization needed for the exploration of exponentially small energy scales.

  13. Computational Modeling of Uranium Corrosion and the role of Impurities(Fe, Cr, Al, C and Si)

    SciTech Connect

    Balasubramanian, K; Sikehaus, W; Balazs, B; Mclean II, W

    2005-10-31

    My talk will focus on our recent computational modeling results of uranium corrosion and the impact of impurities on uranium corrosion, which occurs primarily through hydriding Uranium hydriding is one of the most important processes that has received considerable attention over many years. Although significant number of experimental and modeling studies have been carried out concerning thermo chemistry, diffusion kinetics and mechanisms of U-hydriding, very little is known about the electronic structure and electronic features that govern the U-hydriding process. Our modeling efforts focus the electronic feature that controls the activation barrier and thus the rate of hydriding. Our recent efforts have been focused on the role of impurities such as Fe, Cr, Si, C, Al and so on. Moreover the role of impurities and the role of the product UH{sub 3} on hydriding rating have not been fully understood. Condon's diffusion model was found to be in excellent agreement with the experimental reaction rates. From the slopes of the Arrhenius plot the activation energy was calculated as 6.35 kcal/mole. Bloch and Mintz have discussed two models, one, which considers hydrogen diffusion through a protective UH{sub 3} product layer, and the second where hydride growth occurs at the hydride-metal interface. These authors obtained two-dimensional fits of experimental data to the pressure-temperature reactions. Powell et al. have studied U-hydriding in ultrahigh vacuum and obtained the linear rate data over a wide range of temperatures and pressures. They found reversible hydrogen sorption on the UH{sub 3} reaction product from kinetic effects at 21 C. This demonstrates restarting of the hydriding process in the presence of UH{sub 3} reaction product. DeMint and Leckey have shown that Si impurities dramatically accelerate the U-hydriding rates. We report our recent results of relativistic computations that vary from complete active space multi-configuration interaction (CAS

  14. Cohomology of Heisenberg Lie superalgebras

    NASA Astrophysics Data System (ADS)

    Bai, Wei; Liu, Wende

    2017-02-01

    Suppose the ground field to be algebraically closed and of characteristic different from 2 and 3. All Heisenberg Lie superalgebras consist of two super-versions of the Heisenberg Lie algebras, 𝔥2m,n and 𝔟𝔞n with m a non-negative integer and n a positive integer. The space of a "classical" Heisenberg Lie superalgebra 𝔥2m,n is the direct sum of a superspace with a non-degenerate anti-supersymmetric even bilinear form and a one-dimensional space of values of this form constituting the even center. The other super-analog of the Heisenberg Lie algebra, 𝔟𝔞n, is constructed by means of a non-degenerate anti-supersymmetric odd bilinear form with values in the one-dimensional odd center. In this paper, we study the cohomology of 𝔥2m,n and 𝔟𝔞n with coefficients in the trivial module by using the Hochschild-Serre spectral sequences relative to a suitable ideal. In the characteristic zero case, for any Heisenberg Lie superalgebra, we determine completely the Betti numbers and associative superalgebra structures for their cohomology. In the characteristic p > 3 case, we determine the associative superalgebra structure for the divided power cohomology of 𝔟𝔞n and we also make an attempt to determine the divided power cohomology of 𝔥2m,n by computing it in a low-dimensional case.

  15. Modeling of limiter heat loads and impurity transport in Wendelstein 7-X startup plasmas

    NASA Astrophysics Data System (ADS)

    Effenberg, Florian; Feng, Y.; Frerichs, H.; Schmitz, O.; Hoelbe, H.; Koenig, R.; Krychowiak, M.; Pedersen, T. S.; Bozhenkov, S.; Reiter, D.

    2015-11-01

    The quasi-isodynamic stellarator Wendelstein 7-X starts plasma operation in a limiter configuration. The field consists of closed magnetic flux surfaces avoiding magnetic islands in the plasma boundary. Because of the small size of the limiters and the absence of wall-protecting elements in this phase, limiter heat loads and impurity generation due to plasma surface interaction become a concern. These issues are studied with the 3D fluid plasma edge and kinetic neutral transport code EMC3-Eirene. It is shown that the 3D SOL consists of three separate helical magnetic flux bundles of different field line connection lengths. A density scan at input power of 4MW reveals a strong modulation of the plasma paramters with the connection length. The limiter peak heat fluxes drop from 14 MWm-2 down to 10 MWm-2 with raising the density from 1 ×1018m-3 to 1.9 ×1019m-3, accompanied by an increase of the heat flux channel widths λq. Radiative power losses can help to avoid thermal overloads of the limiters at the upper margin of the heating power. The power removal feasibility of the intrinsic carbon and other extrinsic light impurities via active gas injection is discussed as a preparation of this method for island divertor operation. Work supported in part by start up funds of the Department of Engineering Physics at the University of Wisconsin - Madison, USA and by the U.S. Department of Energy under grant DE-SC0013911.

  16. Superconducting pairing of interacting electrons: implications from the two-impurity Anderson model

    NASA Astrophysics Data System (ADS)

    Zhu, Lijun; Zhu, Jian-Xin

    2011-03-01

    We study the non-local superconducting pairing of two interacting Anderson impurities, which has an instability near the quantum critical point from the competition between the Kondo effect and an antiferromagnetic inter-impurity spin exchange interaction. As revealed by the dynamics over the whole energy range, the superconducting pairing fluctuations acquire considerable strength from an energy scale much higher than the characteristic spin fluctuation scale while the low energy behaviors follow those of the staggered spin susceptibility. We argue that the superconducting pairing might not need the spin fluctuations as the glue, but rather originated from the effective Coulomb interaction. On the other hand, critical spin fluctuations in the vicinity of quantum criticality are also crucial to a superconducting pairing instability, by preventing a Fermi liquid fixed point being reached to keep the superconducting pairing fluctuations finite at low energies. A superconducting order, to reduce the accumulated entropy carried by the critical degrees of freedom, may arise favorably from this instability. This work is supported by the U.S. DOE through the LANL/LDRD program.

  17. Discrete flavour symmetries from the Heisenberg group

    NASA Astrophysics Data System (ADS)

    Floratos, E. G.; Leontaris, G. K.

    2016-04-01

    Non-abelian discrete symmetries are of particular importance in model building. They are mainly invoked to explain the various fermion mass hierarchies and forbid dangerous superpotential terms. In string models they are usually associated to the geometry of the compactification manifold and more particularly to the magnetised branes in toroidal compactifications. Motivated by these facts, in this note we propose a unified framework to construct representations of finite discrete family groups based on the automorphisms of the discrete and finite Heisenberg group. We focus in particular, on the PSL2 (p) groups which contain the phenomenologically interesting cases.

  18. Renormalization group approach to the Fröhlich polaron model: application to impurity-BEC problem

    PubMed Central

    Grusdt, F.; Shchadilova, Y. E.; Rubtsov, A. N.; Demler, E.

    2015-01-01

    When a mobile impurity interacts with a many-body system, such as a phonon bath, a polaron is formed. Despite the importance of the polaron problem for a wide range of physical systems, a unified theoretical description valid for arbitrary coupling strengths is still lacking. Here we develop a renormalization group approach for analyzing a paradigmatic model of polarons, the so-called Fröhlich model, and apply it to a problem of impurity atoms immersed in a Bose-Einstein condensate of ultra cold atoms. Polaron energies obtained by our method are in excellent agreement with recent diagrammatic Monte Carlo calculations for a wide range of interaction strengths. They are found to be logarithmically divergent with the ultra-violet cut-off, but physically meaningful regularized polaron energies are also presented. Moreover, we calculate the effective mass of polarons and find a smooth crossover from weak to strong coupling regimes. Possible experimental tests of our results in current experiments with ultra cold atoms are discussed. PMID:26183614

  19. Sub-Heisenberg phase uncertainties

    NASA Astrophysics Data System (ADS)

    Pezzé, Luca

    2013-12-01

    Phase shift estimation with uncertainty below the Heisenberg limit, ΔϕHL∝1/N¯T, where N¯T is the total average number of particles employed, is a mirage of linear quantum interferometry. Recently, Rivas and Luis, [New J. Phys.NJOPFM1367-263010.1088/1367-2630/14/9/093052 14, 093052 (2012)] proposed a scheme to achieve a phase uncertainty Δϕ∝1/N¯Tk, with k an arbitrary exponent. This sparked an intense debate in the literature which, ultimately, does not exclude the possibility to overcome ΔϕHL at specific phase values. Our numerical analysis of the Rivas and Luis proposal shows that sub-Heisenberg uncertainties are obtained only when the estimator is strongly biased. No violation of the Heisenberg limit is found after bias correction or when using a bias-free Bayesian analysis.

  20. Anisotropic local Fermi liquid effect in impurity model of UPt 3

    NASA Astrophysics Data System (ADS)

    Yotsuhashi, Satoshi; Miyake, Kazumasa; Kusunose, Hiroaki

    2002-03-01

    It is shown by the Wilson numerical renormalization group approach that anomalous local Fermi liquid, in which the static magnetic susceptibility remains uncorrelated value while the NMR relaxation rate is enhanced in proportional to the square of mass enhancement factor, appears in strongly correlated impurity with f2-crystalline-electric-field singlet configuration. The difference of the behaviors between static magnetic susceptibility and the NMR relaxation rate is explained by the difference of the local Fermi liquid effect, which arises from the anisotropy of the crystalline-electric-field effect in f2-configuration. As a result, the Korringa-Shiba relation is apparently broken in this situation. These behaviors well simulate the anomalous properties observed in UPt3 which exhibits unenhanced Knight shift and enhanced relaxation rate of NMR.

  1. Study of the initial transient in the one-dimensional analytical models of impurity segregation during melt crystallization in the presence of convection

    NASA Astrophysics Data System (ADS)

    Voloshin, A. E.

    2013-11-01

    The well-known one-dimensional Burton-Prim-Slichter and Ostrogorsky-Müller analytical models obtained for the stationary mass transfer regime describe in a simple form the dependence of the effective impurity segregation coefficient on the ratio of the crystal growth and convective flow rates. Solutions for the initial transient regime are found in both models. It is shown that the formulas obtained make it possible to determine both the crystal growth rate and the convective mixing intensity on the basis of the analysis of impurity segregation in crystal.

  2. Heisenberg and the critical mass

    NASA Astrophysics Data System (ADS)

    Bernstein, Jeremy

    2002-09-01

    An elementary treatment of the critical mass used in nuclear weapons is presented and applied to an analysis of the wartime activities of the German nuclear program. In particular, the work of Werner Heisenberg based on both wartime and postwar documents is discussed.

  3. Kinetics of local "magnetic" moment and non-stationary spin-polarized current in the single impurity Anderson-model

    NASA Astrophysics Data System (ADS)

    Maslova, N. S.; Mantsevich, V. N.; Arseyev, P. I.

    2017-02-01

    We perform theoretical investigation of the localized state dynamics in the presence of interaction with the reservoir and Coulomb correlations. We analyze kinetic equations for electron occupation numbers with different spins taking into account high order correlation functions for the localized electrons. We reveal that in the stationary state electron occupation numbers with the opposite spins always have the same value - the stationary state is a "paramagnetic" one. "Magnetic" properties can appear only in the non-stationary characteristics of the single-impurity Anderson model and in the dynamics of the localized electrons second order correlation functions. We found, that for deep energy levels and strong Coulomb correlations, relaxation time for initial "magnetic" state can be several orders larger than for "paramagnetic" one. So, long-living "magnetic" moment can exist in the system. We also found non-stationary spin polarized currents flowing in opposite directions for the different spins in the particular time interval.

  4. Studies on Valence Fluctuation and Orbital Occupancy in an Impurity Anderson Model with f2 Local-Singlet Ground State

    NASA Astrophysics Data System (ADS)

    Shiina, Ryousuke

    2017-03-01

    An interplay of valence fluctuation and orbital occupancy is studied for a two-orbital impurity Anderson model having f2 singlet ground and triplet excited states in the localized limit. Employing the numerical renormalization group method, we identify the existence of a quantum phase transition between the local-singlet and the Kondo-singlet states in a variation of the c-f hybridization, and clarify how it depends on the f2 singlet-triplet energy splitting. It is found that the transition takes place definitely at a finite strength of the hybridization even when the singlet-triplet splitting is infinitely large. It is also found that as the splitting becomes small, the occupancies of the singlet and triplet states display a drastic change in the vicinity of the transition point. The origin of these findings is discussed in view of the features of valence fluctuation from the local many-body singlet state.

  5. Analytical calculation of distributions of the electron density and the concentration of impurity ions in a thermal dusty plasma using the jellium model for condensed particles

    NASA Astrophysics Data System (ADS)

    Fairushin, I. I.; Dautov, I. G.; Kashapov, N. F.; Shamsutdinov, A. R.

    2017-01-01

    Self-consistent spatial distributions of the electron density in the entire volume of condensed-matter particles and the surrounding plasma, as well as distributions of the concentration of ions of easily ionized impurity atoms, are obtained using the jellium model to describe particles. It is established that electron emission from condensed particles in a thermal dusty plasma containing an impurity of an easily ionized element may weaken with an increase in temperature. The electron emission from particles is shown to increase with a decrease in their radius at a constant temperature. A plasma region with violated ionization equilibrium is found to form near the surface of condensed particles.

  6. A Functional Generalization of the Field-Theoretical Renormalization Group Approach for the Single-Impurity Anderson Model

    NASA Astrophysics Data System (ADS)

    Freire, Hermann; Corrêa, Eberth

    2012-02-01

    We apply a functional implementation of the field-theoretical renormalization group (RG) method up to two loops to the single-impurity Anderson model. To achieve this, we follow a RG strategy similar to that proposed by Vojta et al. (in Phys. Rev. Lett. 85:4940, 2000), which consists of defining a soft ultraviolet regulator in the space of Matsubara frequencies for the renormalized Green's function. Then we proceed to derive analytically and solve numerically integro-differential flow equations for the effective couplings and the quasiparticle weight of the present model, which fully treat the interplay of particle-particle and particle-hole parquet diagrams and the effect of the two-loop self-energy feedback into them. We show that our results correctly reproduce accurate numerical renormalization group data for weak to slightly moderate interactions. These results are in excellent agreement with other functional Wilsonian RG works available in the literature. Since the field-theoretical RG method turns out to be easier to implement at higher loops than the Wilsonian approach, higher-order calculations within the present approach could improve further the results for this model at stronger couplings. We argue that the present RG scheme could thus offer a possible alternative to other functional RG methods to describe electronic correlations within this model.

  7. Impurity-induced divertor plasma oscillations

    SciTech Connect

    Smirnov, R. D. Krasheninnikov, S. I.; Pigarov, A. Yu.; Kukushkin, A. S.; Rognlien, T. D.

    2016-01-15

    Two different oscillatory plasma regimes induced by seeding the plasma with high- and low-Z impurities are found for ITER-like divertor plasmas, using computer modeling with the DUSTT/UEDGE and SOLPS4.3 plasma-impurity transport codes. The oscillations are characterized by significant variations of the impurity-radiated power and of the peak heat load on the divertor targets. Qualitative analysis of the divertor plasma oscillations reveals different mechanisms driving the oscillations in the cases of high- and low-Z impurity seeding. The oscillations caused by the high-Z impurities are excited near the X-point by an impurity-related instability of the radiation-condensation type, accompanied by parallel impurity ion transport affected by the thermal and plasma friction forces. The driving mechanism of the oscillations induced by the low-Z impurities is related to the cross-field transport of the impurity atoms, causing alteration between the high and low plasma temperature regimes in the plasma recycling region near the divertor targets. The implications of the impurity-induced plasma oscillations for divertor operation in the next generation tokamaks are also discussed.

  8. Impurity-induced divertor plasma oscillations

    NASA Astrophysics Data System (ADS)

    Smirnov, R. D.; Kukushkin, A. S.; Krasheninnikov, S. I.; Pigarov, A. Yu.; Rognlien, T. D.

    2016-01-01

    Two different oscillatory plasma regimes induced by seeding the plasma with high- and low-Z impurities are found for ITER-like divertor plasmas, using computer modeling with the DUSTT/UEDGE and SOLPS4.3 plasma-impurity transport codes. The oscillations are characterized by significant variations of the impurity-radiated power and of the peak heat load on the divertor targets. Qualitative analysis of the divertor plasma oscillations reveals different mechanisms driving the oscillations in the cases of high- and low-Z impurity seeding. The oscillations caused by the high-Z impurities are excited near the X-point by an impurity-related instability of the radiation-condensation type, accompanied by parallel impurity ion transport affected by the thermal and plasma friction forces. The driving mechanism of the oscillations induced by the low-Z impurities is related to the cross-field transport of the impurity atoms, causing alteration between the high and low plasma temperature regimes in the plasma recycling region near the divertor targets. The implications of the impurity-induced plasma oscillations for divertor operation in the next generation tokamaks are also discussed.

  9. Impurity-induced divertor plasma oscillations

    SciTech Connect

    Smirnov, R. D.; Kukushkin, A. S.; Krasheninnikov, S. I.; Pigarov, A. Yu.; Rognlien, T. D.

    2016-01-07

    Two different oscillatory plasma regimes induced by seeding the plasma with high- and low-Z impurities are found for ITER-like divertor plasmas, using computer modeling with the DUSTT/UEDGE and SOLPS4.3 plasma-impurity transport codes. The oscillations are characterized by significant variations of the impurity-radiated power and of the peak heat load on the divertor targets. Qualitative analysis of the divertor plasma oscillations reveals different mechanisms driving the oscillations in the cases of high- and low-Z impurity seeding. The oscillations caused by the high-Z impurities are excited near the X-point by an impurity-related instability of the radiation-condensation type, accompanied by parallel impurity ion transport affected by the thermal and plasma friction forces. The driving mechanism of the oscillations induced by the low-Z impurities is related to the cross-field transport of the impurity atoms, causing alteration between the high and low plasma temperature regimes in the plasma recycling region near the divertor targets. As a result, the implications of the impurity-induced plasma oscillations for divertor operation in the next generation tokamaks are also discussed.

  10. Impurity-induced divertor plasma oscillations

    DOE PAGES

    Smirnov, R. D.; Kukushkin, A. S.; Krasheninnikov, S. I.; ...

    2016-01-07

    Two different oscillatory plasma regimes induced by seeding the plasma with high- and low-Z impurities are found for ITER-like divertor plasmas, using computer modeling with the DUSTT/UEDGE and SOLPS4.3 plasma-impurity transport codes. The oscillations are characterized by significant variations of the impurity-radiated power and of the peak heat load on the divertor targets. Qualitative analysis of the divertor plasma oscillations reveals different mechanisms driving the oscillations in the cases of high- and low-Z impurity seeding. The oscillations caused by the high-Z impurities are excited near the X-point by an impurity-related instability of the radiation-condensation type, accompanied by parallel impurity ionmore » transport affected by the thermal and plasma friction forces. The driving mechanism of the oscillations induced by the low-Z impurities is related to the cross-field transport of the impurity atoms, causing alteration between the high and low plasma temperature regimes in the plasma recycling region near the divertor targets. As a result, the implications of the impurity-induced plasma oscillations for divertor operation in the next generation tokamaks are also discussed.« less

  11. Investigation of the influence of quenched nonmagnetic impurities on phase transitions in the three-dimensional Potts model

    NASA Astrophysics Data System (ADS)

    Murtazaev, A. K.; Babaev, A. B.; Aznaurova, G. Ya.

    2008-04-01

    The influence of quenched nonmagnetic impurities on phase transitions in the three-dimensional Potts model with the number of spin states q = 3 is investigated using the Wolff single-cluster algorithm of the Monte Carlo method. The systems with linear sizes L = 20-44 at the spin concentrations p = 1.0, 0.9, 0.8, and 0.7 are analyzed. It is demonstrated with the use of the method of fourth-order Binder cumulants that the second-order phase transition occurs in the model under consideration at the spin concentrations p = 0.9, 0.8, and 0.7 and that the first-order phase transition is observed in the pure model ( p = 1.0). The static critical exponents α (heat capacity), γ (susceptibility), β (magnetization), and ν (correlation length) are calculated in the framework of the finite-size scaling theory. The problem regarding the universality classes of the critical behavior of weakly diluted systems is discussed.

  12. The GOddard SnoW Impurity Module (GOSWIM) for the NASA GEOS-5 Earth System Model: Preliminary Comparisons with Observations in Sapporo, Japan

    NASA Technical Reports Server (NTRS)

    Yasunari, Teppei J.; Lau, K.-M.; Mahanama, Sarith P. P.; Colarco, Peter R.; daSilva, Arlindo M.; Aoki, Teruo; Aoki, Kazuma; Murao, Naoto; Yamagata, Sadamu; Kodama, Yuji

    2014-01-01

    The snow darkening module evaluating dust, black carbon, and organic carbon depositions on mass and albedo has been developed for the NASA Goddard Earth Observing System, Version 5 (GEOS-5) Earth System Model, as the GOddard SnoW Impurity Module (GOSWIM). GOSWIM consists of the snow albedo scheme from a previous study (Yasunari et al. 2011) with updates and a newly developed mass concentration scheme, using aerosol depositions from the chemical transport model (GOCART) in GEOS-5. Compared to observations at Sapporo, the numerical experiments, forced by observation-based meteorology and aerosol depositions from GOES-5, better simulated the seasonal migration of snow depth, albedos, and impurities of dust, BC, and OC in the snow surface. However, the magnitude of the impurities is underestimated, compared to the sporadic snow impurity measurements. Increasing the deposition rates of dust and BC could explain the differences on the snow darkening effect between observation and simulation. Ignoring BC deposition can possibly lead to an extension of snow cover duration in Sapporo for four days. Comparing the off-line GOSWIM and the GEOS-5 global simulations, we found that determining better local precipitation and deposition rates of the aerosols are key factors in generating better GOSWIM snow darkening simulation in NASA GEOS-5.

  13. Chiral Kosterlitz-Thouless transition in the frustrated Heisenberg antiferromagnet on a pyrochlore slab.

    PubMed

    Kawamura, Hikaru; Arimori, Takuya

    2002-02-18

    Ordering of the geometrically frustrated two-dimensional Heisenberg antiferromagnet on a pyrochlore slab is studied by Monte Carlo simulations. In contrast to the kagomé Heisenberg antiferromagnet, the model exhibits locally noncoplanar spin structures at low temperatures, bearing nontrivial chiral degrees of freedom. Under certain conditions, the model exhibits a novel Kosterlitz-Thouless-type transition at a finite temperature associated with these chiral degrees of freedom.

  14. Preliminary Modelling of the Effect of Impurity in CO2 Streams on the Storage Capacity and the Plume Migration in Pohang Basin, Korea

    NASA Astrophysics Data System (ADS)

    Park, Yongchan; Choi, Byoungyoung; Shinn, Youngjae

    2015-04-01

    Captured CO2 streams contain various levels of impurities which vary depending on the combustion technology and CO2 sources such as a power plant and iron and steel production processes. Common impurities or contaminants are non-condensable gases like nitrogen, oxygen and hydrogen, and are also air pollutants like sulphur and nitrogen oxides. Specifically for geological storage, the non-condensable gases in CO2 streams are not favourable because they can decrease density of the injected CO2 stream and can affect buoyancy of the plume. However, separation of these impurities to obtain the CO2 purity higher than 99% would greatly increase the cost of capture. In 2010, the Korean Government announced a national framework to develop CCS, with the aim of developing two large scale integrated CCS projects by 2020. In order to achieve this goal, a small scale injection project into Pohang basin near shoreline has begun which is seeking the connection with a capture project, especially at a steel company. Any onshore sites that are suitable for the geological storage are not identified by this time so we turned to the shallow offshore Pohang basin where is close to a large-scale CO2 source. Currently, detailed site surveys are being undertaken and the collected data were used to establish a geological model of the basin. In this study, we performed preliminary modelling study on the effect of impurities on the geological storage using the geological model. Using a potential compositions of impurities in CO2 streams from the steel company, we firstly calculated density and viscosity of CO2 streams as a function of various pressure and temperature conditions with CMG-WINPROP and then investigated the effect of the non-condensable gases on storage capacity, injectivity and plume migrations with CMG-GEM. Further simulations to evaluate the areal and vertical sweep efficiencies by impurities were perform in a 2D vertical cross section as well as in a 3D simulation grid. Also

  15. Spin-current Seebeck effect in an interacting quantum dot: Atomic approximation for the Anderson impurity model

    NASA Astrophysics Data System (ADS)

    Ramos, E.; Silva-Valencia, J.; Franco, R.; Siqueira, E. C.; Figueira, M. S.

    2015-11-01

    We study the spin-current Seebeck effect through an immersed gate defined quantum dot, employing the U-finite atomic method for the single impurity Anderson model. Our description qualitatively confirms some of the results obtained by an earlier Hartree-Fock work, but as our calculation includes the Kondo effect, some new features will appear in the spin-current Seebeck effect S, which as a function of the gate voltage present an oscillatory shape. At intermediate temperatures, our results show a three zero structure and at low temperatures, our results are governed by the emergence of the Kondo peak in the transmittance, which defines the behavior of the shape of the S coefficient as a function of the parameters of the model. The oscillatory behavior obtained by the Hartree-Fock approximation reproduces the shape obtained by us in a non-interacting system (U=0). The S sign is sensitive to different polarization of the quantum dot, and as a consequence the device could be employed to experimentally detect the polarization states of the system. Our results also confirm that the large increase of S upon increasing U, obtained by the mean field approximation, is correct only for low temperatures. We also discuss the role of the Kondo peak in defining the behavior of the spin thermopower at low temperatures.

  16. Systems with Many Degrees of Freedom: from Mean - Theories of Non-Fermi Liquid Behavior in Impurity Models to Implied Binomial Trees for Modeling Financial Markets

    NASA Astrophysics Data System (ADS)

    Barle, Stanko

    In this dissertation, two dynamical systems with many degrees of freedom are analyzed. One is the system of highly correlated electrons in the two-impurity Kondo problem. The other deals with building a realistic model of diffusion underlying financial markets. The simplest mean-field theory capable of mimicking the non-Fermi liquid behavior of the critical point in the two-impurity Kondo problem is presented. In this approach Landau's adiabaticity assumption--of a one-to-one correspondence between the low-energy excitations of the interacting and noninteracting systems--is violated through the presence of decoupled local degrees of freedom. These do not couple directly to external fields but appear indirectly in the physical properties leading, for example, to the log(T, omega) behavior of the staggered magnetic susceptibility. Also, as observed previously, the correlation function <{bf S}_1 cdot{bf S}_2> = -1/4 is a consequence of the equal weights of the singlet and triplet impurity configurations at the critical point. In the second problem, a numerical model is developed to describe the diffusion of prices in the market. Implied binomial (or multinomial) trees are constructed to enable practical pricing of derivative securities in consistency with the existing market. The method developed here is capable of accounting for both the strike price and term structure of the implied volatility. It includes the correct treatment of interest rate and dividends which proves robust even if these quantities are unusually large. The method is explained both as a set of individual innovations and, from a different prospective, as a consequence of a single plausible transformation from the tree of spot prices to the tree of futures prices.

  17. Conjugacy classes in discrete Heisenberg groups

    SciTech Connect

    Budylin, R Ya

    2014-08-01

    We study an extension of a discrete Heisenberg group coming from the theory of loop groups and find invariants of conjugacy classes in this group. In some cases, including the case of the integer Heisenberg group, we make these invariants more explicit. Bibliography: 4 titles.

  18. Integrability of Nonholonomic Heisenberg Type Systems

    NASA Astrophysics Data System (ADS)

    Grigoryev, Yury A.; Sozonov, Alexey P.; Tsiganov, Andrey V.

    2016-11-01

    We show that some modern geometric methods of Hamiltonian dynamics can be directly applied to the nonholonomic Heisenberg type systems. As an example we present characteristic Killing tensors, compatible Poisson brackets, Lax matrices and classical r-matrices for the conformally Hamiltonian vector fields obtained in a process of reduction of Hamiltonian vector fields by a nonholonomic constraint associated with the Heisenberg system.

  19. Renormalization group flow of the Luttinger-Ward functional: Conserving approximations and application to the Anderson impurity model

    NASA Astrophysics Data System (ADS)

    Rentrop, J. F.; Meden, V.; Jakobs, S. G.

    2016-05-01

    We study the renormalization group flow of the Luttinger-Ward functional and of its two-particle-irreducible vertex functions, given a cutoff in the two-particle interaction. We derive a conserving approximation to the flow and relate it to the fluctuation exchange approximation as well as to nonconserving approximations introduced in an earlier publication [J. F. Rentrop, S. G. Jakobs, and V. Meden, J. Phys. A: Math. Theor. 48, 145002 (2015), 10.1088/1751-8113/48/14/145002]. We apply the different approximate flow equations to the single-impurity Anderson model in thermal equilibrium at vanishing temperature. Numerical results for the effective mass, the spin susceptibility, the charge susceptibility, and the linear conductance reflect the similarity of the methods to the fluctuation exchange approximation. We find the majority of the approximations to deviate stronger from the exact results than one-particle-irreducible functional renormalization group schemes. However, we identify a simple static two-particle-irreducible flow scheme which performs remarkably well and produces an exponential Kondo-like scale in the renormalized level position.

  20. Holes in Heisenberg antiferromagnets

    NASA Astrophysics Data System (ADS)

    Chen, Yang

    1990-05-01

    In this Brief Report we show that a recent model proposed by Shankar [Phys. Rev. Lett. 63, 203 (1989)], describing the motion of holes in quantum antiferromagnets is equivalent to the Schwinger model [Phys. Rev. 128, 2425 (1962)] in 1+1 dimensions. Some exact results are deduced. In addition to the superconducting long-range order found by Shankar, it is shown that there is a 2pF hole density wave existing with the superconducting pairing instability.

  1. Evidence for a bicritical point in the XXZ Heisenberg antiferromagnet on a simple cubic lattice.

    PubMed

    Selke, Walter

    2011-04-01

    The classical Heisenberg antiferromagnet with uniaxial exchange anisotropy (XXZ model) in a field on a simple cubic lattice is studied with the help of extensive Monte Carlo simulations. We analyze, in particular, various staggered susceptibilities and Binder cumulants and present clear evidence for the triple point of the antiferromagnetic, spin-flop, and paramagnetic phases being a bicritical point with Heisenberg symmetry. Results are compared to previous predictions applying various theoretical approaches.

  2. Theory of disordered Heisenberg ferromagnets

    NASA Technical Reports Server (NTRS)

    Stubbs, R. M.

    1973-01-01

    A Green's function technique is used to calculate the magnetic properties of Heisenberg ferromagnets in which the exchange interactions deviate randomly in strength from the mean interaction. Systems of sc, bcc, and fcc topologies and of general spin values are treated. Disorder produces marked effects in the density of spin wave states, in the form of enhancement of the low-energy density and extension of the energy band to higher values. The spontaneous magnetization and the Curie temperature decrease with increasing disorder. The effects of disorder are shown to be more pronounced in the ferromagnetic than in the paramagnetic phase.

  3. Spin dynamics simulations for a nanoscale Heisenberg antiferromagnet

    NASA Astrophysics Data System (ADS)

    Hou, Zhuofei; Landau, D. P.; Brown, G.; Stocks, G. M.

    2010-03-01

    Thermoinduced magnetization(TiM) is a novel response which was predicted to occur in nanoscale antiferromagnetic materials. Extensive Monte Carlo simulations footnotetextG. Brown, A. Janotti, M. Eisenbach, and G. M. Stocks, Phys.Rev.B 72, 140405(2005) have shown that TiM is an intrinsic property of the antiferromagnetic classical Heisenberg model below the Neel temperature. To obtain a fundamental understanding of TiM, spin dynamics(SD) simulations are performed to study the spin wave behavior, which seems to be the cause of TiM. A classical Heisenberg model with an antiferromagnetic nearest-neighbor exchange interaction and uniaxial single-site anisotropy is studied. Simple-cubic lattices with free boundary conditions are used. We employed the fast spin dynamics algorithms with fourth-order Suzuki-Trotter decompositions of the exponential operator. Additional small excitation peaks due to surface effects are found in transverse S(q,w).

  4. Spin pseudogap in the S =1/2 chain material Sr2CuO3 with impurities

    NASA Astrophysics Data System (ADS)

    Simutis, G.; Gvasaliya, S.; Beesetty, N. S.; Yoshida, T.; Robert, J.; Petit, S.; Kolesnikov, A. I.; Stone, M. B.; Bourdarot, F.; Walker, H. C.; Adroja, D. T.; Sobolev, O.; Hess, C.; Masuda, T.; Revcolevschi, A.; Büchner, B.; Zheludev, A.

    2017-02-01

    The low-energy magnetic excitation spectrum of the Heisenberg antiferromagnetic S =1 /2 chain system Sr2CuO3 with Ni and Ca impurities is studied by neutron spectroscopy. In all cases, a defect-induced spectral pseudogap is observed and shown to scale proportionately to the number of scattering centers in the spin chains.

  5. Did Heisenberg Spit at Max Born?

    NASA Astrophysics Data System (ADS)

    Lustig, Harry

    2005-04-01

    In his 1985 book ``The Griffin,'' Arnold Kramish quotes an unnamed ``associate'' of Max Born that when Heisenberg ''was . . . a professor in Göttingen and when the Borns went to visit him, they were met with anti-Jewish sneers and obscenities, and in the end Heisenberg spat on the floor at Max Born's feet!". Kramish, in his own words, states that Heisenberg spat at Born and that the incident took place in 1933. Paul Lawrence Rose places the incident in 1953 and, on the basis of a fuller account from Kramish than the one published, identifies the associate as Born's secretary at Edinburgh University. One may be critical of Heisenberg's character and his behavior under the Nazis, and still be highly skeptical of the Kramish-Rose allegation. The life-long friendship between Born and Heisenberg and the respect which they displayed for each other before, during, and after the Nazi regime, has hardly been challenged by anyone. No known biography of Heisenberg mentions the alleged episode, and none of his obituaries alludes to it. There is no reference to it in Born's autobiography. None of the historians of science, German and American, whom I have consulted credit it. Although it is difficult to prove a negative, it is highly unlikely that Heisenberg spit at Born or on the floor on which they stood.

  6. Incorporation of impurity to a tetragonal lysozyme crystal

    NASA Astrophysics Data System (ADS)

    Kurihara, Kazuo; Miyashita, Satoru; Sazaki, Gen; Nakada, Toshitaka; Durbin, Stephen D.; Komatsu, Hiroshi; Ohba, Tetsuhiko; Ohki, Kazuo

    1999-01-01

    Concentration of a phosphor-labeled impurity (ovalbumin) incorporated into protein (hen egg white lysozyme) crystals during growth was measured by fluorescence.This technique enabled us to measure the local impurity concentration in a crystal quantitatively. Impurity concentration increased with growth rate, which could not be explained by two conventional models (equilibrium adsorption model and Burton-Prim-Slichter model); a modified model is proposed. Impurity concentration also increased with the pH of the solution. This result is discussed considering the electrostatic interaction between the impurity and the crystallizing species.

  7. In Vivo Effect of Innate Immune Response Modulating Impurities on the Skin Milieu Using a Macaque Model: Impact on Product Immunogenicity.

    PubMed

    Haile, Lydia A; Puig, Montserrat; Polumuri, Swamy K; Ascher, Jill; Verthelyi, Daniela

    2017-03-01

    Unwanted immune responses to therapeutic proteins can severely impact their safety and efficacy. Studies show that the presence of trace amounts of host cells and process-related impurities that stimulate pattern recognition receptors (PRR) can cause local inflammation and enhance product immunogenicity. Here we used purified PRR agonists as model impurities to assess the minimal level of individual innate immune response modulating impurities (IIRMIs) that could activate a local immune response. We show that levels of endotoxin as low as 10 pg (0.01 EU), 1 ng for polyinosinic:polycytidylic acid (PolyI:C), 100 ng for synthetic diacylated liopprotein, thiazoloquinolone compound, or muramyl dipeptide, 1 μg for flagellin or β-glucan, or 5 μg for CpG-oligodeoxynucleotide increased expression of genes linked to innate immune activation and inflammatory processes in the skin of rhesus macaques. Furthermore, spiking studies using rasburicase as a model therapeutic showed that the levels of PRR agonists that induced detectable gene upregulation in the skin were associated with increased immunogenicity for rasburicase. This study underscores the need for testing multiple IIRMIs in biologics, strengthening the connection between the local mRNA induction in skin, innate immune activation, and antibody development in primates, and provides an indication of the levels of IIRMI in therapeutic products that could impact product immunogenicity.

  8. 100 Years Werner Heisenberg: Works and Impact

    NASA Astrophysics Data System (ADS)

    Papenfuß, Dietrich; Lüst, Dieter; Schleich, Wolfgang P.

    2003-09-01

    Over 40 renowned scientists from all around the world discuss the work and influence of Werner Heisenberg. The papers result from the symposium held by the Alexander von Humboldt-Stiftung on the occasion of the 100th anniversary of Heisenberg's birth, one of the most important physicists of the 20th century and cofounder of modern-day quantum mechanics. Taking atomic and laser physics as their starting point, the scientists illustrate the impact of Heisenberg's theories on astroparticle physics, high-energy physics and string theory right up to processing quantum information.

  9. Evaluation of host inflammatory responses of β-tricalcium phosphate bioceramics caused by calcium pyrophosphate impurity using a subcutaneous model.

    PubMed

    Lin, Kaili; Yuan, Wei; Wang, Lu; Lu, Jianxi; Chen, Lei; Wang, Zhen; Chang, Jiang

    2011-11-01

    Implantation of synthetic materials into body elicits inflammatory host responses that limit medical device integration and biological performance. Since the effective use of biomaterials in vivo requires good biocompatibility and bio-functionality, it is vital that we assess the inflammatory reactions provoked by various implanted biomaterials. In chemical precipitation of β-tricalcium phosphate [β-Ca₃(PO₄)₂, β-TCP], the impurity of calcium pyrophosphate (Ca₂P₂O₇, CPP) will easily appear if the preparation conditions are not well controlled. To test the influences of CCP-impurity on the biocompatibility of the material, four groups of β-TCP ceramic samples doped with 0.5-10 wt % of CCP impurity, and pure β-TCP and CCP samples were fabricated and implanted in rat subcutaneous site for one, two, and four weeks. The host tissue responses to the ceramics were evaluated by histomorphometric analysis, and the results were compared with pure β-TCPbioceramics. The results show that the CPP impurity can elicit and stimulate the inflammatory responses at the tissue/implant interface. Moreover, with the increase of CPP doping amount, the inflammation increases apparently. However, the pure β-TCP bioceramics only present slight post-implantation inflammatory responses. The influence of the CPP doping on the inflammatory responses is mainly related to a microparticles release because of an insufficient sintering of β-TCP by CPP doping. The microparticle release could be at the origin of local inflammation and cell/tissue damages. Therefore, to obtain perfect biocompatibility and high quality β-TCP bioceramics, it is important to avoid and control the CPP impurity in the preparation of β-TCP powders and bioceramics.

  10. Heisenberg picture approach to the stability of quantum Markov systems

    SciTech Connect

    Pan, Yu E-mail: zibo.miao@anu.edu.au; Miao, Zibo E-mail: zibo.miao@anu.edu.au; Amini, Hadis; Gough, John; Ugrinovskii, Valery; James, Matthew R.

    2014-06-15

    Quantum Markovian systems, modeled as unitary dilations in the quantum stochastic calculus of Hudson and Parthasarathy, have become standard in current quantum technological applications. This paper investigates the stability theory of such systems. Lyapunov-type conditions in the Heisenberg picture are derived in order to stabilize the evolution of system operators as well as the underlying dynamics of the quantum states. In particular, using the quantum Markov semigroup associated with this quantum stochastic differential equation, we derive sufficient conditions for the existence and stability of a unique and faithful invariant quantum state. Furthermore, this paper proves the quantum invariance principle, which extends the LaSalle invariance principle to quantum systems in the Heisenberg picture. These results are formulated in terms of algebraic constraints suitable for engineering quantum systems that are used in coherent feedback networks.

  11. Space Group Symmetry Fractionalization in a Chiral Kagome Heisenberg Antiferromagnet.

    PubMed

    Zaletel, Michael P; Zhu, Zhenyue; Lu, Yuan-Ming; Vishwanath, Ashvin; White, Steven R

    2016-05-13

    The anyonic excitations of a spin liquid can feature fractional quantum numbers under space group symmetries. Detecting these fractional quantum numbers, which are analogs of the fractional charge of Laughlin quasiparticles, may prove easier than the direct observation of anyonic braiding and statistics. Motivated by the recent numerical discovery of spin-liquid phases in the kagome Heisenberg antiferromagnet, we theoretically predict the pattern of space group symmetry fractionalization in the kagome lattice SO(3)-symmetric chiral spin liquid. We provide a method to detect these fractional quantum numbers in finite-size numerics which is simple to implement in the density matrix renormalization group. Applying these developments to the chiral spin liquid phase of a kagome Heisenberg model, we find perfect agreement between our theoretical prediction and numerical observations.

  12. Werner Heisenberg (1901-1976)

    NASA Astrophysics Data System (ADS)

    Yang, Chen Ning

    2013-05-01

    Werner Heisenberg was one of the greatest physicists of all times. When he started out as a young research worker, the world of physics was in a very confused and frustrating state, which Abraham Pais has described1 as: It was the spring of hope, it was the winter of despair using Charles Dickens' words in A Tale of Two Cities. People were playing a guessing game: There were from time to time great triumphs in proposing, through sheer intuition, make-shift schemes that amazingly explained some regularities in spectral physics, leading to joy. But invariably such successes would be followed by further work which reveal the inconsistency or inadequacy of the new scheme, leading to despair...

  13. The effect of impurities on linear and nonlinear absorption coefficient and refractive index of the spherical quantum dot four-level M-model the phenomenon of electromagnetically induced transparency

    NASA Astrophysics Data System (ADS)

    Damiri, H.; Askari, H. R.

    2017-01-01

    In this paper, the effect of impurities on the phenomenon of electromagnetically induced transparency in a spherical quantum dot with parabolic potential is examined. It is assumed that spherical quantum dot has configuration four levels model M. First, consider the polarization Z for light; rotating wave approximation approach, rotating coordinate system, as well as the density matrix approach, we examine the phenomenon of electromagnetically induced transparency in spherical quantum dot. Finally, with regard to impurities of the disorder, we review electromagnetically induced transparency and Changes resulting from the presence of impurities.

  14. Adiabatic limits on Riemannian Heisenberg manifolds

    SciTech Connect

    Yakovlev, A A

    2008-02-28

    An asymptotic formula is obtained for the distribution function of the spectrum of the Laplace operator, in the adiabatic limit for the foliation defined by the orbits of an invariant flow on a compact Riemannian Heisenberg manifold. Bibliography: 21 titles.

  15. Scaling beyond CMOS: Turing-Heisenberg Rapprochement

    NASA Astrophysics Data System (ADS)

    Zhirnov, Victor V.; Cavin, Ralph K., III

    2010-09-01

    The primary objective of this study is to explore the connection of the device physics in the Boltzmann-Heisenberg limits and the parameters of the digital circuits implemented from these devices. We offer an abstraction of a Minimal Turing Machine built from the limiting devices and circuits, thus Turing-Heisenberg Rapprochement. The analysis suggests a possible limit to computational performance similar to the Carnot efficiency limit for heat engines.

  16. Triaxially deformed relativistic point-coupling model for Λ hypernuclei: A quantitative analysis of the hyperon impurity effect on nuclear collective properties

    NASA Astrophysics Data System (ADS)

    Xue, W. X.; Yao, J. M.; Hagino, K.; Li, Z. P.; Mei, H.; Tanimura, Y.

    2015-02-01

    Background: The impurity effect of hyperons on atomic nuclei has received a renewed interest in nuclear physics since the first experimental observation of appreciable reduction of E 2 transition strength in low-lying states of the hypernucleus Λ7Li . Many more data on low-lying states of Λ hypernuclei will be measured soon for s d -shell nuclei, providing good opportunities to study the Λ impurity effect on nuclear low-energy excitations. Purpose: We carry out a quantitative analysis of the Λ hyperon impurity effect on the low-lying states of s d -shell nuclei at the beyond-mean-field level based on a relativistic point-coupling energy density functional (EDF), considering that the Λ hyperon is injected into the lowest positive-parity (Λs) and negative-parity (Λp) states. Method: We adopt a triaxially deformed relativistic mean-field (RMF) approach for hypernuclei and calculate the Λ binding energies of hypernuclei as well as the potential-energy surfaces (PESs) in the (β ,γ ) deformation plane. We also calculate the PESs for the Λ hypernuclei with good quantum numbers by using a microscopic particle rotor model (PRM) with the same relativistic EDF. The triaxially deformed RMF approach is further applied in order to determine the parameters of a five-dimensional collective Hamiltonian (5DCH) for the collective excitations of triaxially deformed core nuclei. Taking 25,27Mg Λ and Si31Λ as examples, we analyze the impurity effects of Λs and Λp on the low-lying states of the core nuclei. Results: We show that Λs increases the excitation energy of the 21+ state and decreases the E 2 transition strength from this state to the ground state by 12 %to17 % . On the other hand, Λp tends to develop pronounced energy minima with larger deformation, although it modifies the collective parameters in such a way that the collectivity of the core nucleus can be either increased or decreased. Conclusions: The quadrupole deformation significantly affects the

  17. Impurities in snowpacks.

    PubMed

    Sommerfeld, R A

    1989-04-01

    Snow can be involved in the acquisition, transport, storage and release of atmospheric impurities. Because it can store impurities for periods of time ranging from hours to millenia, it provides a medium for monitoring atmospheric impurities for a wide range of time scales.In most climates, snow is involved in the precipitation process. It can acquire atmospheric impurities either as aerosols or as gases. The aereosols can be included in the body of the snow crystals or adhered to their surfaces. Gases may be included in bubbles, particularly in the case of rime, or adsorbed on the ice surfaces. The amount of ice surface in a small storm is about 10(10) m(2).Snow on the ground can store the impurities acquired in the precipitation process and can acquire additional impurities as dry deposition. The low temperatures and the fact that ice is a solid reduces biological activity and rates of inorganic reactions. However, the assumption that there is no activity in the winter is not well found. Exchange is possible between different layers of the snow and between the snow and the atmosphere, resulting in relocation of gases and aerosols. These processes also insure that the impurities reside on the exterior surfaces of the ice particles that form the snowpack. Biological activity is possible near the ground-snow interface in most climates.The seasonal snowpack releases its impurities when it melts. Because below freezing processes relocate any internal impurities to the ice surfaces within the snowpack, the impurities are available to the first melt water. Pulses of both acidic and alkalinic impurities have been observed with the initial snow melt water. However, the monitoring of such pulses is difficult and the measurements are inconsistent.Impurities are incorporated for longer periods of time in perennial snowpacks and finally in ice fields. These can be glaciers, or, at the largest scale, continental ice sheets. Coring such ice is expensive but provides data on

  18. Effective low-energy description of almost Ising-Heisenberg diamond chain

    NASA Astrophysics Data System (ADS)

    Derzhko, Oleg; Krupnitska, Olesia; Lisnyi, Bohdan; Strečka, Jozef

    2015-11-01

    We consider a geometrically frustrated spin-(1/2) Ising-Heisenberg diamond chain, which is an exactly solvable model when assuming part of the exchange interactions as Heisenberg ones and another part as Ising ones. A small XY part is afterwards perturbatively added to the Ising couplings, which enabled us to derive an effective Hamiltonian describing the low-energy behavior of the modified but full quantum version of the initial model. The effective model is much simpler and free of frustration. It is shown that the XY part added to the originally Ising interaction gives rise to the spin-liquid phase with continuously varying magnetization, which emerges between the magnetization plateaus and is totally absent in the initial hybrid diamond-chain model. The elaborated approach can also be applied to other hybrid Ising-Heisenberg spin systems.

  19. Power Radiated from ITER and CIT by Impurities

    DOE R&D Accomplishments Database

    Cummings, J.; Cohen, S. A.; Hulse, R.; Post, D. E.; Redi, M. H.; Perkins, J.

    1990-07-01

    The MIST code has been used to model impurity radiation from the edge and core plasmas in ITER and CIT. A broad range of parameters have been varied, including Z{sub eff}, impurity species, impurity transport coefficients, and plasma temperature and density profiles, especially at the edge. For a set of these parameters representative of the baseline ITER ignition scenario, it is seen that impurity radiation, which is produced in roughly equal amounts by the edge and core regions, can make a major improvement in divertor operation without compromising core energy confinement. Scalings of impurity radiation with atomic number and machine size are also discussed.

  20. Open timelike curves violate Heisenberg's uncertainty principle.

    PubMed

    Pienaar, J L; Ralph, T C; Myers, C R

    2013-02-08

    Toy models for quantum evolution in the presence of closed timelike curves have gained attention in the recent literature due to the strange effects they predict. The circuits that give rise to these effects appear quite abstract and contrived, as they require nontrivial interactions between the future and past that lead to infinitely recursive equations. We consider the special case in which there is no interaction inside the closed timelike curve, referred to as an open timelike curve (OTC), for which the only local effect is to increase the time elapsed by a clock carried by the system. Remarkably, circuits with access to OTCs are shown to violate Heisenberg's uncertainty principle, allowing perfect state discrimination and perfect cloning of coherent states. The model is extended to wave packets and smoothly recovers standard quantum mechanics in an appropriate physical limit. The analogy with general relativistic time dilation suggests that OTCs provide a novel alternative to existing proposals for the behavior of quantum systems under gravity.

  1. Temperature and impurity transport studies of heated tokamak plasmas by means of a collisional-radiative model of x-ray emission from Mo30+ to Mo39+

    PubMed

    Pacella; Fournier; Zerbini; Finkenthal; Mattioli; May; Goldstein

    2000-05-01

    This work presents and interprets, by means of detailed atomic calculations, observations of L-shell (n = 3-->n = 2) transitions in highly ionized molybdenum, the main intrinsic heavy impurity in the Frascati tokamak upgrade plasmas. These hot plasmas were obtained by additional electron cyclotron resonance heating (ECRH), at the frequency of 140 Ghz, during the current ramp-up phase of the discharge. Injecting 400 kW on axis and 800 kW slightly off axis, the peak central electron temperature reached 8.0 and 7.0 keV, respectively, for a time much longer than the ionization equilibrium time of the molybdenum ions. X-ray emissions from rarely observed high charge states, Mo30+ to Mo39+, have been studied with moderate spectral resolution (lambda/delta lambda approximately 150) and a time resolution of 5 ms. A sophisticated collisional-radiative model for the study of molybdenum ions in plasmas with electron temperature in the range 4-20 keV is presented. The sensitivity of the x-ray emission to the temperature and to impurity transport processes is discussed. This model has been then used to investigate two different plasma scenarios. In the first regime the ECRH heating occurs on axis during the current ramp up phase, when the magnetic shear is evolving from negative to zero up to the half radius. The spectrum is well reproduced with the molybdenum ions in coronal equilibrium and with a central impurity peaking. In the second regime, at the beginning of the current flat top when magnetic shear is monotonic and sawtoothing activity is appearing, the lowest charge states (Mo33+ to Mo30+), populated off axis, are affected by anomalous transport and the total molybdenum profile is found to be flat up to the half radius. We conclude with the presentation of "synthetic spectra" computed for even higher temperature plasmas that are expected in future experiments with higher ECRH power input.

  2. First Principles and Multi-Scale Modeling of the Roles of Impurities and Dopants on Thermal Barrier Coating Failure

    DTIC Science & Technology

    2007-03-31

    coat alloy or the superalloy . We then report characterization of impurities (S) and dopants (Hf and Pt) known to be present at the surface of the NiAl...a nonstoichiometric NiAl alloy containing either -5 at% Pt in the platinum aluminide bond coats or Cr and Y in the NiCrAlY bond coat family, with...from the manufacture of the Ni superalloy jet engine components. It is thought that S segregates to the bond coat alloy/TGO interface. Thus all three

  3. Nonlinear phonon interferometry at the Heisenberg limit

    NASA Astrophysics Data System (ADS)

    Cheung, Hil F. H.; Patil, Yogesh Sharad; Chang, Laura; Chakram, Srivatsan; Vengalattore, Mukund

    2016-05-01

    Interferometers operating at or close to quantum limits of precision have found wide application in tabletop searches for physics beyond the standard model, the study of fundamental forces and symmetries of nature and foundational tests of quantum mechanics. The limits imposed by quantum fluctuations and measurement backaction on conventional interferometers (δϕ 1 /√{ N}) have spurred the development of schemes to circumvent these limits through quantum interference, multiparticle interactions and entanglement. Here, we realize a prominent example of such schemes, the so-called SU(1,1) interferometer, in a fundamentally new platform in which the interfering arms are distinct flexural modes of a millimeter-scale mechanical resonator. We realize up to 15.4(3) dB of noise squeezing and demonstrate the Heisenberg scaling of interferometric sensitivity (δϕ 1 / N), corresponding to a 6-fold improvement in measurement precision over a conventional interferometer. We describe how our work extends the optomechanical toolbox and how it presents new avenues for studies of optomechanical sensing and studies of nonequilibrium dynamics of multimode optomechanical systems. This work was supported by the DARPA QuASAR program through a grant from the ARO, the ARO MURI on non-equilibrium manybody dynamics and an NSF INSPIRE award.

  4. Experimental violation and reformulation of the Heisenberg's error-disturbance uncertainty relation

    NASA Astrophysics Data System (ADS)

    Baek, So-Young; Kaneda, Fumihiro; Ozawa, Masanao; Edamatsu, Keiichi

    2013-07-01

    The uncertainty principle formulated by Heisenberg in 1927 describes a trade-off between the error of a measurement of one observable and the disturbance caused on another complementary observable such that their product should be no less than the limit set by Planck's constant. However, Ozawa in 1988 showed a model of position measurement that breaks Heisenberg's relation and in 2003 revealed an alternative relation for error and disturbance to be proven universally valid. Here, we report an experimental test of Ozawa's relation for a single-photon polarization qubit, exploiting a more general class of quantum measurements than the class of projective measurements. The test is carried out by linear optical devices and realizes an indirect measurement model that breaks Heisenberg's relation throughout the range of our experimental parameter and yet validates Ozawa's relation.

  5. Aspects of universally valid Heisenberg uncertainty relation

    NASA Astrophysics Data System (ADS)

    Fujikawa, Kazuo; Umetsu, Koichiro

    2013-01-01

    A numerical illustration of a universally valid Heisenberg uncertainty relation, which was proposed recently, is presented by using the experimental data on spin-measurements by J. Erhart et al. [Nat. Phys. 8, 185 (2012)]. This uncertainty relation is closely related to a modified form of the Arthurs-Kelly uncertainty relation, which is also tested by the spin-measurements. The universally valid Heisenberg uncertainty relation always holds, but both the modified Arthurs-Kelly uncertainty relation and the Heisenberg error-disturbance relation proposed by Ozawa, which was analyzed in the original experiment, fail in the present context of spin-measurements, and the cause of their failure is identified with the assumptions of unbiased measurement and disturbance. It is also shown that all the universally valid uncertainty relations are derived from Robertson's relation and thus the essence of the uncertainty relation is exhausted by Robertson's relation, as is widely accepted.

  6. Numerical Studies of Impurities in Fusion Plasmas

    DOE R&D Accomplishments Database

    Hulse, R. A.

    1982-09-01

    The coupled partial differential equations used to describe the behavior of impurity ions in magnetically confined controlled fusion plasmas require numerical solution for cases of practical interest. Computer codes developed for impurity modeling at the Princeton Plasma Physics Laboratory are used as examples of the types of codes employed for this purpose. These codes solve for the impurity ionization state densities and associated radiation rates using atomic physics appropriate for these low-density, high-temperature plasmas. The simpler codes solve local equations in zero spatial dimensions while more complex cases require codes which explicitly include transport of the impurity ions simultaneously with the atomic processes of ionization and recombination. Typical applications are discussed and computational results are presented for selected cases of interest.

  7. Linear support vector regression and partial least squares chemometric models for determination of Hydrochlorothiazide and Benazepril hydrochloride in presence of related impurities: A comparative study

    NASA Astrophysics Data System (ADS)

    Naguib, Ibrahim A.; Abdelaleem, Eglal A.; Draz, Mohammed E.; Zaazaa, Hala E.

    2014-09-01

    Partial least squares regression (PLSR) and support vector regression (SVR) are two popular chemometric models that are being subjected to a comparative study in the presented work. The comparison shows their characteristics via applying them to analyze Hydrochlorothiazide (HCZ) and Benazepril hydrochloride (BZ) in presence of HCZ impurities; Chlorothiazide (CT) and Salamide (DSA) as a case study. The analysis results prove to be valid for analysis of the two active ingredients in raw materials and pharmaceutical dosage form through handling UV spectral data in range (220-350 nm). For proper analysis a 4 factor 4 level experimental design was established resulting in a training set consisting of 16 mixtures containing different ratios of interfering species. An independent test set consisting of 8 mixtures was used to validate the prediction ability of the suggested models. The results presented indicate the ability of mentioned multivariate calibration models to analyze HCZ and BZ in presence of HCZ impurities CT and DSA with high selectivity and accuracy of mean percentage recoveries of (101.01 ± 0.80) and (100.01 ± 0.87) for HCZ and BZ respectively using PLSR model and of (99.78 ± 0.80) and (99.85 ± 1.08) for HCZ and BZ respectively using SVR model. The analysis results of the dosage form were statistically compared to the reference HPLC method with no significant differences regarding accuracy and precision. SVR model gives more accurate results compared to PLSR model and show high generalization ability, however, PLSR still keeps the advantage of being fast to optimize and implement.

  8. Motion of a distinguishable Impurity in the Bose gas: Arrested expansion without a lattice and impurity snaking

    SciTech Connect

    Neil J. Robinson; Caux, Jean -Sebastien; Konik, Robert M.

    2016-04-07

    We consider the real-time dynamics of an initially localized distinguishable impurity injected into the ground state of the Lieb-Liniger model. Focusing on the case where integrability is preserved, we numerically compute the time evolution of the impurity density operator in regimes far from analytically tractable limits. We find that the injected impurity undergoes a stuttering motion as it moves and expands. For an initially stationary impurity, the interaction-driven formation of a quasibound state with a hole in the background gas leads to arrested expansion—a period of quasistationary behavior. In conclusion, when the impurity is injected with a finite center-of-mass momentum, the impurity moves through the background gas in a snaking manner, arising from a quantum Newton’s cradlelike scenario where momentum is exchanged back and forth between the impurity and the background gas.

  9. Motion of a distinguishable Impurity in the Bose gas: Arrested expansion without a lattice and impurity snaking

    DOE PAGES

    Neil J. Robinson; Caux, Jean -Sebastien; Konik, Robert M.

    2016-04-07

    We consider the real-time dynamics of an initially localized distinguishable impurity injected into the ground state of the Lieb-Liniger model. Focusing on the case where integrability is preserved, we numerically compute the time evolution of the impurity density operator in regimes far from analytically tractable limits. We find that the injected impurity undergoes a stuttering motion as it moves and expands. For an initially stationary impurity, the interaction-driven formation of a quasibound state with a hole in the background gas leads to arrested expansion—a period of quasistationary behavior. In conclusion, when the impurity is injected with a finite center-of-mass momentum,more » the impurity moves through the background gas in a snaking manner, arising from a quantum Newton’s cradlelike scenario where momentum is exchanged back and forth between the impurity and the background gas.« less

  10. Motion of a Distinguishable Impurity in the Bose Gas: Arrested Expansion Without a Lattice and Impurity Snaking

    NASA Astrophysics Data System (ADS)

    Robinson, Neil J.; Caux, Jean-Sébastien; Konik, Robert M.

    2016-04-01

    We consider the real-time dynamics of an initially localized distinguishable impurity injected into the ground state of the Lieb-Liniger model. Focusing on the case where integrability is preserved, we numerically compute the time evolution of the impurity density operator in regimes far from analytically tractable limits. We find that the injected impurity undergoes a stuttering motion as it moves and expands. For an initially stationary impurity, the interaction-driven formation of a quasibound state with a hole in the background gas leads to arrested expansion—a period of quasistationary behavior. When the impurity is injected with a finite center-of-mass momentum, the impurity moves through the background gas in a snaking manner, arising from a quantum Newton's cradlelike scenario where momentum is exchanged back and forth between the impurity and the background gas.

  11. Impurity gettering in semiconductors

    DOEpatents

    Sopori, Bhushan L.

    1995-01-01

    A process for impurity gettering in a semiconductor substrate or device such as a silicon substrate or device. The process comprises hydrogenating the substrate or device at the back side thereof with sufficient intensity and for a time period sufficient to produce a damaged back side. Thereafter, the substrate or device is illuminated with electromagnetic radiation at an intensity and for a time period sufficient to cause the impurities to diffuse to the back side and alloy with a metal there present to form a contact and capture the impurities. The impurity gettering process also can function to simultaneously passivate defects within the substrate or device, with the defects likewise diffusing to the back side for simultaneous passivation. Simultaneously, substantially all hydrogen-induced damage on the back side of the substrate or device is likewise annihilated. Also taught is an alternate process comprising thermal treatment after hydrogenation of the substrate or device at a temperature of from about 500.degree. C. to about 700.degree. C. for a time period sufficient to cause the impurities to diffuse to the damaged back side thereof for subsequent capture by an alloying metal.

  12. Impurity gettering in semiconductors

    DOEpatents

    Sopori, B.L.

    1995-06-20

    A process for impurity gettering in a semiconductor substrate or device such as a silicon substrate or device is disclosed. The process comprises hydrogenating the substrate or device at the back side thereof with sufficient intensity and for a time period sufficient to produce a damaged back side. Thereafter, the substrate or device is illuminated with electromagnetic radiation at an intensity and for a time period sufficient to cause the impurities to diffuse to the back side and alloy with a metal there present to form a contact and capture the impurities. The impurity gettering process also can function to simultaneously passivate defects within the substrate or device, with the defects likewise diffusing to the back side for simultaneous passivation. Simultaneously, substantially all hydrogen-induced damage on the back side of the substrate or device is likewise annihilated. Also taught is an alternate process comprising thermal treatment after hydrogenation of the substrate or device at a temperature of from about 500 C to about 700 C for a time period sufficient to cause the impurities to diffuse to the damaged back side thereof for subsequent capture by an alloying metal. 1 fig.

  13. Anomalous Local Fermi Liquid in f2-Singlet Configuration: Impurity Model for Heavy-Electron System UPt3

    NASA Astrophysics Data System (ADS)

    Yotsuhashi, Satoshi; Miyake, Kazumasa; Kusunose, Hiroaki

    2016-03-01

    It is shown by the Wilson numerical renormalization group method that a strongly correlated impurity with a crystalline-electric-field singlet ground state in the f2-configuration exhibits an anomalous local Fermi liquid state in which the static magnetic susceptibility remains an uncorrelated value while the NMR relaxation rate is enhanced in proportion to the square of the mass enhancement factor. Namely, the Korringa-Shiba relation is apparently broken. This feature closely matches the anomalous behaviors observed in UPt3, i.e., the coexistence of an unenhanced value of the Knight shift due to quasiparticles contribution (the decrease across the superconducting transition) and the enhanced relaxation rate of NMR. Such an anomalous Fermi liquid behavior suggests that the Fermi liquid corrections for the susceptibility are highly anisotropic.

  14. Measurements and modeling of transport and impurity radial profiles in the EXTRAP T2R reversed field pinch

    NASA Astrophysics Data System (ADS)

    Kuldkepp, M.; Brunsell, P. R.; Cecconello, M.; Dux, R.; Menmuir, S.; Rachlew, E.

    2006-09-01

    Radial impurity profiles of oxygen in the rebuilt reversed field pinch EXTRAP T2R [P. R. Brunsell et al., Plasma Phys. Control. Fusion 43, 1457 (2001)] have been measured with a multichannel spectrometer. Absolute ion densities for oxygen peak between 1-4×1010cm-3 for a central electron density of 1×1013cm-3. Transport simulations with the one-dimensional transport code STRAHL with a diffusion coefficient of 20m2 s-1 yield density profiles similar to those measured. Direct measurement of the ion profile evolution during pulsed poloidal current drive suggests that the diffusion coefficient is reduced by a factor ˜2 in the core but remains unaffected toward the edge. Core transport is not significantly affected by the radial magnetic field growth seen at the edge in discharges without feedback control. This indicates that the mode core amplitude remains the same while the mode eigenfunction increases at the edge.

  15. Low-temperature Spin-Ice State of Quantum Heisenberg Magnets on Pyrochlore Lattice

    NASA Astrophysics Data System (ADS)

    Huang, Yuan; Chen, Kun; Deng, Youjin; Prokof'ev, Nikolay; Svistunov, Boris

    We establish that the isotropic spin-1/2 Heisenberg antiferromagnet on pyrochlore lattice enters a spin-ice state at low, but finite, temperature. Our conclusions are based on results of the bold diagrammatic Monte Carlo simulations that demonstrate good convergence of the skeleton series down to temperature T = J/6. The ``smoking gun'' identification of the spin-ice state is done through a remarkably accurate microscopic correspondence for static spin-spin correlation function between the quantum Heisenberg and classical Heisenberg/Ising models at all accessible temperatures. In particular, at T/J = 1/6, the momentum dependence shows a characteristic bow-tie pattern with pinch points. By numerical analytical continuation method, we also obtain the dynamic structure factor at real frequencies, showing a diffusive spinon dynamics at pinch points and spin wave continuum along the nodal lines.?

  16. Spin-Ice State of the Quantum Heisenberg Antiferromagnet on the Pyrochlore Lattice

    NASA Astrophysics Data System (ADS)

    Huang, Yuan; Chen, Kun; Deng, Youjin; Prokof'ev, Nikolay; Svistunov, Boris

    2016-04-01

    We study the low-temperature physics of the SU(2)-symmetric spin-1 /2 Heisenberg antiferromagnet on a pyrochlore lattice and find "fingerprint" evidence for the thermal spin-ice state in this frustrated quantum magnet. Our conclusions are based on the results of bold diagrammatic Monte Carlo simulations, with good convergence of the skeleton series down to the temperature T /J =1 /6 . The identification of the spin-ice state is done through a remarkably accurate microscopic correspondence for the static structure factor between the quantum Heisenberg, classical Heisenberg, and Ising models at all accessible temperatures, and the characteristic bowtie pattern with pinch points observed at T /J =1 /6 . The dynamic structure factor at real frequencies (obtained by the analytic continuation of numerical data) is consistent with diffusive spinon dynamics at the pinch points.

  17. Spin-Ice State of the Quantum Heisenberg Antiferromagnet on the Pyrochlore Lattice.

    PubMed

    Huang, Yuan; Chen, Kun; Deng, Youjin; Prokof'ev, Nikolay; Svistunov, Boris

    2016-04-29

    We study the low-temperature physics of the SU(2)-symmetric spin-1/2 Heisenberg antiferromagnet on a pyrochlore lattice and find "fingerprint" evidence for the thermal spin-ice state in this frustrated quantum magnet. Our conclusions are based on the results of bold diagrammatic Monte Carlo simulations, with good convergence of the skeleton series down to the temperature T/J=1/6. The identification of the spin-ice state is done through a remarkably accurate microscopic correspondence for the static structure factor between the quantum Heisenberg, classical Heisenberg, and Ising models at all accessible temperatures, and the characteristic bowtie pattern with pinch points observed at T/J=1/6. The dynamic structure factor at real frequencies (obtained by the analytic continuation of numerical data) is consistent with diffusive spinon dynamics at the pinch points.

  18. Excitations in a four-leg antiferromagnetic Heisenberg spin tube

    SciTech Connect

    Garlea, Vasile O; Zheludev, Andrey I; Regnault, L.-P.; Chung, J.-H.; Qiu, Y.; Boehm, Martin; Habicht, Klaus; Meissner, Michael

    2008-01-01

    Inelastic neutron scattering is used to investigate magnetic excitations in the quasi-one-dimensional quantum spin-liquid system Cu$_2$Cl$_{4}\\cdot$ D$_8$C$_4$SO$_2$. Contrary to previously conjectured models that relied on bond-alternating nearest neighbor interactions in the spin chains, the dominant interactions are actually next-nearest-neighbor in-chain antiferromagnetic couplings. The appropriate Heisenberg Hamiltonian is equivalent to that of a $S=1/2$ 4-leg spin-tube with almost perfect one dimensionality and no bond alternation. A partial geometric frustration of rung interactions induces a small incommensurability of short-range spin correlations.

  19. Excitations in a Four-Leg Antiferromagnetic Heisenberg Spin Tube,

    SciTech Connect

    Garlea, Vasile O; Zheludev, Andrey I; Regnault, L.-P.; Chung, J.-H.; Qiu, Y.; Boehm, Martin; Habicht, Klaus; Meissner, Michael; Fernandez-Baca, Jaime A

    2008-01-01

    Inelastic neutron scattering is used to investigate magnetic excitations in the quasi-one-dimensional quantum spin-liquid system Cu2Cl4 D8C4SO2. Contrary to previously conjectured models that relied on bond-alternating nearest-neighbor interactions in the spin chains, the dominant interactions are actually next-nearest-neighbor in-chain antiferromagnetic couplings. The appropriate Heisenberg Hamiltonian is equivalent to that of a S 1=2 4-leg spin-tube with almost perfect one dimensionality and no bond alternation. A partial geometric frustration of rung interactions induces a small incommensurability of short-range spin correlations.

  20. Excitations in a four-leg antiferromagnetic Heisenberg spin tube.

    PubMed

    Garlea, V O; Zheludev, A; Regnault, L-P; Chung, J-H; Qiu, Y; Boehm, M; Habicht, K; Meissner, M

    2008-01-25

    Inelastic neutron scattering is used to investigate magnetic excitations in the quasi-one-dimensional quantum spin-liquid system Cu(2)Cl(4).D(8)C(4)SO(2). Contrary to previously conjectured models that relied on bond-alternating nearest-neighbor interactions in the spin chains, the dominant interactions are actually next-nearest-neighbor in-chain antiferromagnetic couplings. The appropriate Heisenberg Hamiltonian is equivalent to that of a S=1/2 4-leg spin-tube with almost perfect one dimensionality and no bond alternation. A partial geometric frustration of rung interactions induces a small incommensurability of short-range spin correlations.

  1. Integrated core-SOL-divertor modelling for ITER including impurity: effect of tungsten on fusion performance in H-mode and hybrid scenario

    NASA Astrophysics Data System (ADS)

    Zagórski, R.; Voitsekhovitch, I.; Ivanova-Stanik, I.; Köchl, F.; Belo, P.; Fable, E.; Garcia, J.; Garzotti, L.; Hobirk, J.; Hogeweij, G. M. D.; Joffrin, E.; Litaudon, X.; Polevoi, A. R.; Telesca, G.; contributors, JET

    2015-05-01

    The compatibility of two operational constraints—operation above the L-H power threshold and at low power to divertor—is examined for ITER long pulse H-mode and hybrid scenarios in integrated core-scrape off layer (SOL)-divertor modelling including impurities (intrinsic Be, He, W and seeded Ne). The core thermal, particle and momentum transport is simulated with the GLF23 transport model tested in the self-consistent simulations of temperatures, density and toroidal rotation velocity in JET hybrid discharges and extrapolated to ITER. The beneficial effect of toroidal rotation velocity on fusion gain is shown. The sensitivity studies with respect to operational (separatrix and pedestal density, Ne gas puff) and unknown physics (W convective velocity and perpendicular diffusion in SOL as well as W prompt re-deposition) parameters are performed to determine their influence on the operational window and fusion gain.

  2. Theoretical explanation for strong poloidal impurity asymmetry in tokamak pedestals

    NASA Astrophysics Data System (ADS)

    Espinosa, Silvia

    2016-10-01

    Stronger impurity density in-out poloidal asymmetries than predicted by the most comprehensive neoclassical models have been measured in H-mode tokamak pedestals during the last decade. However, these pioneering theories neglect the impurity diamagnetic drift, while recent measurements indicate that it can be of the same order as the ExB drift that is retained. In order to keep both drifts self-consistently, stronger radial gradients of the impurity density must be allowed. As a result, radial impurity flow effects need to be included for the first time. These effects substantially alter the parallel impurity flow. The resulting modification in the impurity friction with the banana regime background ions then allows stronger poloidal variation of the impurity density, temperature and potential. Even the six-fold high field side accumulation of boron density measured on Alcator C-Mod can be explained without invoking anomalous transport. Moreover, the potential can no longer be assumed to be a flux function since the impurity density variation gives a poloidally varying potential that results in strong poloidal variation of the radial electric field. The fact that the magnitude of the negative radial electric field and the impurity temperature are both larger on the low field side is also correctly predicted. Finally, this pedestal neoclassical model with radial flows may provide insight on how to control impurity accumulation in JET. Supported by DOE Grant DE-FG0291ER54109 and La Caixa Fellowship.

  3. Heisenberg: Paralleling Scientific and Historical Methods

    NASA Astrophysics Data System (ADS)

    Cofield, Calla

    2007-04-01

    Werner Heisenberg is an important historical subject within the physics community partly because his actions as a human being are discussed nearly as often as his work as a physicist. But does the scientific community establish it's historical ideas with the same methods and standards as it's scientific conclusions? I interviewed Heisenberg's son, Jochen Heisenberg, a professor of physics at UNH. Despite a great amount of literature on Werner Heisenberg, only one historian has interviewed Jochen about his father and few have interviewed Werner's wife. Nature is mysterious and unpredictable, but it doesn't lie or distort like humans, and we believe it can give ``honest'' results. But are we keeping the same standards with history that we do with science? Are we holding historians to these standards and if not, is it up to scientists to not only be keepers of scientific understanding, but historical understanding as well? Shouldn't we record history by using the scientific method, by weighing the best sources of data differently than the less reliable, and are we right to be as stubborn about changing our views on history as we are about changing our views on nature?

  4. Naturalistic Misunderstanding of the Heisenberg Uncertainty Principle.

    ERIC Educational Resources Information Center

    McKerrow, K. Kelly; McKerrow, Joan E.

    1991-01-01

    The Heisenberg Uncertainty Principle, which concerns the effect of observation upon what is observed, is proper to the field of quantum physics, but has been mistakenly adopted and wrongly applied in the realm of naturalistic observation. Discusses the misuse of the principle in the current literature on naturalistic research. (DM)

  5. Oxygen impurity radiation from Tokamak-like plasmas

    NASA Technical Reports Server (NTRS)

    Rogerson, J. E.; Davis, J.; Jacobs, V. L.

    1977-01-01

    We have constructed a nonhydrodynamic coronal model for calculating radiation from impurity atoms in a heated plasma. Some recent developments in the calculation of dielectronic recombination rate coefficients and collisional excitation rate coefficients are included. The model is applied to oxygen impurity radiation during the first few milliseconds of a TFR Tokamak plasma discharge, and good agreement with experimental results is obtained. Estimates of total line and continuum radiation from the oxygen impurity are given. It is shown that impurity radiation represents a considerable energy loss.

  6. Sulfur Tolerant Solid Oxide Fuel Cell for Coal Syngas Application: Experimental Study on Diverse Impurity Effects and Fundamental Modeling of Electrode Kinetics

    NASA Astrophysics Data System (ADS)

    Gong, Mingyang

    With demand over green energy economy, fuel cells have been developed as a promising energy conversion technology with higher efficiency and less emission. Solid oxide fuel cells (SOFC) can utilize various fuels in addition to hydrogen including coal derived sygas, and thus are favored for future power generation due to dependence on coal in electrical industry. However impurities such as sulfur and phosphorous present in coal syngas in parts per million (p.p.m.) levels can severely poison SOFC anode typically made of Ni/yttria-stabilized-zirconia (Ni-YSZ) and limit SOFC applicability in economically derivable fuels. The focus of the research is to develop strategy for application of high performance SOFC in coal syngas with tolerance against trace impurities such as H2S and PH3. To realize the research goal, the experimental study on sulfur tolerant anode materials and examination of various fuel impurity effects on SOFC anode are combined with electrochemical modeling of SOFC cathode kinetics in order to benefit design of direct-coal-syngas SOFC. Tolerant strategy for SOFC anode against sulfur is studied by using alternative materials which can both mitigate sulfur poisoning and function as active anode components. The Ni-YSZ anode was modified by incorporation of lanthanum doped ceria (LDC) nano-coatings via impregnation. Cell test in coal syngas containing 20 ppm H2S indicated the impregnated LDC coatings inhibited on-set of sulfur poisoning by over 10hrs. Cell analysis via X-ray photon spectroscopy (XPS), X-ray diffraction (XRD) and electrochemistry revealed LDC coatings reacted with H2S via chemisorptions, resulting in less sulfur blocking triple--phase-boundary and minimized performance loss. Meanwhile the effects of PH3 impurity on SOFC anode is examined by using Ni-YSZ anode supported SOFC. Degradation of cell is found to be irreversible due to adsorption of PH3 on TPB and further reaction with Ni to form secondary phases with low melting point. The

  7. Tight-Binding Description of Impurity States in Semiconductors

    ERIC Educational Resources Information Center

    Dominguez-Adame, F.

    2012-01-01

    Introductory textbooks in solid state physics usually present the hydrogenic impurity model to calculate the energy of carriers bound to donors or acceptors in semiconductors. This model treats the pure semiconductor as a homogeneous medium and the impurity is represented as a fixed point charge. This approach is only valid for shallow impurities…

  8. The physics of Kondo impurities in graphene.

    PubMed

    Fritz, Lars; Vojta, Matthias

    2013-03-01

    This article summarizes our understanding of the Kondo effect in graphene, primarily from a theoretical perspective. We shall describe different ways to create magnetic moments in graphene, either by adatom deposition or via defects. For dilute moments, the theoretical description is in terms of effective Anderson or Kondo impurity models coupled to graphene's Dirac electrons. We shall discuss in detail the physics of these models, including their quantum phase transitions and the effect of carrier doping, and confront this with existing experimental data. Finally, we will point out connections to other quantum impurity problems, e.g., in unconventional superconductors, topological insulators, and quantum spin liquids.

  9. Anderson metal-insulator transitions with classical magnetic impurities

    SciTech Connect

    Jung, Daniel; Kettemann, Stefan

    2014-08-20

    We study the effects of classical magnetic impurities on the Anderson metal-insulator transition (AMIT) numerically. In particular we find that while a finite concentration of Ising impurities lowers the critical value of the site-diagonal disorder amplitude W{sub c}, in the presence of Heisenberg impurities, W{sub c} is first increased with increasing exchange coupling strength J due to time-reversal symmetry breaking. The resulting scaling with J is compared to analytical predictions by Wegner [1]. The results are obtained numerically, based on a finite-size scaling procedure for the typical density of states [2], which is the geometric average of the local density of states. The latter can efficiently be calculated using the kernel polynomial method [3]. Although still suffering from methodical shortcomings, our method proves to deliver results close to established results for the orthogonal symmetry class [4]. We extend previous approaches [5] by combining the KPM with a finite-size scaling analysis. We also discuss the relevance of our findings for systems like phosphor-doped silicon (Si:P), which are known to exhibit a quantum phase transition from metal to insulator driven by the interplay of both interaction and disorder, accompanied by the presence of a finite concentration of magnetic moments [6].

  10. Magnetization process, bipartite entanglement, and enhanced magnetocaloric effect of the exactly solved spin-1/2 Ising-Heisenberg tetrahedral chain.

    PubMed

    Strečka, Jozef; Rojas, Onofre; Verkholyak, Taras; Lyra, Marcelo L

    2014-02-01

    The frustrated spin-1/2 Ising-Heisenberg ladder with Heisenberg intra-rung and Ising inter-rung interactions is exactly solved in a longitudinal magnetic field by taking advantage of the local conservation of the total spin on each rung and the transfer-matrix method. We have rigorously calculated the ground-state phase diagram, magnetization process, magnetocaloric effect, and basic thermodynamic quantities for the model, which can be alternatively viewed as an Ising-Heisenberg tetrahedral chain. It is demonstrated that a stepwise magnetization curve with an intermediate plateau at half of the saturation magnetization is also reflected in respective stepwise changes of the concurrence serving as a measure of bipartite entanglement. The ground-state phase diagram and zero-temperature magnetization curves of the Ising-Heisenberg tetrahedral chain are contrasted with the analogous results of the purely quantum Heisenberg tetrahedral chain, which have been obtained through density-matrix renormalization group (DMRG) calculations. While both ground-state phase diagrams fully coincide in the regime of weak inter-rung interaction, the purely quantum Heisenberg tetrahedral chain develops Luttinger spin-liquid and Haldane phases for strongly coupled rungs, which are absent in the Ising-Heisenberg counterpart model.

  11. Watson-Crick pairing, the Heisenberg group and Milnor invariants.

    PubMed

    Gadgil, Siddhartha

    2009-07-01

    We study the secondary structure of RNA determined by Watson-Crick pairing without pseudo-knots using Milnor invariants of links. We focus on the first non-trivial invariant, which we call the Heisenberg invariant. The Heisenberg invariant, which is an integer, can be interpreted in terms of the Heisenberg group as well as in terms of lattice paths. We show that the Heisenberg invariant gives a lower bound on the number of unpaired bases in an RNA secondary structure. We also show that the Heisenberg invariant can predict allosteric structures for RNA. Namely, if the Heisenberg invariant is large, then there are widely separated local maxima (i.e., allosteric structures) for the number of Watson-Crick pairs found.

  12. Classical Heisenberg spins on a hexagonal lattice with Kitaev couplings.

    PubMed

    Chandra, Samarth; Ramola, Kabir; Dhar, Deepak

    2010-09-01

    We analyze the low temperature properties of a system of classical Heisenberg spins on a hexagonal lattice with Kitaev couplings. For a lattice of 2N sites with periodic boundary conditions, the ground states form an (N+1) dimensional manifold. We show that the ensemble of ground states is equivalent to that of a solid-on-solid model with continuously variable heights and nearest neighbor interactions, at a finite temperature. For temperature T tending to zero, all ground states have equal weight, and there is no order by disorder in this model. We argue that the bond-energy bond-energy correlations at distance R decay as 1/R2 at zero temperature. This is verified by Monte Carlo simulations. We also discuss the relation to the quantum spin- S Kitaev model for large S, and obtain lower and upper bounds on the ground-state energy of the quantum model.

  13. Magnetic impurity in a Weyl semimetal

    NASA Astrophysics Data System (ADS)

    Sun, Jin-Hua; Xu, Dong-Hui; Zhang, Fu-Chun; Zhou, Yi

    2015-11-01

    We utilize the variational method to study the Kondo screening of a spin-1 /2 magnetic impurity in a three-dimensional (3D) Weyl semimetal with two Weyl nodes along the kz axis. The model reduces to a 3D Dirac semimetal when the separation of the two Weyl nodes vanishes. When the chemical potential lies at the nodal point, μ =0 , the impurity spin is screened only if the coupling between the impurity and the conduction electron exceeds a critical value. For finite but small μ , the impurity spin is weakly bound due to the low density of states, which is proportional to μ2, contrary to that in a 2D Dirac metal such as graphene and 2D helical metal, where the density of states is proportional to |μ | . The spin-spin correlation function Ju v(r ) between the spin v component of the magnetic impurity at the origin and the spin u component of a conduction electron at spatial point r is found to be strongly anisotropic due to the spin-orbit coupling, and it decays in the power law. The main difference of the Kondo screening in 3D Weyl semimetals and in Dirac semimetals is in the spin x (y ) component of the correlation function in the spatial direction of the z axis.

  14. Lie symmetry analysis of the Heisenberg equation

    NASA Astrophysics Data System (ADS)

    Zhao, Zhonglong; Han, Bo

    2017-04-01

    The Lie symmetry analysis is performed on the Heisenberg equation from the statistical physics. Its Lie point symmetries and optimal system of one-dimensional subalgebras are determined. The similarity reductions and invariant solutions are obtained. Using the multipliers, some conservation laws are obtained. We prove that this equation is nonlinearly self-adjoint. The conservation laws associated with symmetries of this equation are constructed by means of Ibragimov's method.

  15. Fourier analysis on the Heisenberg group

    PubMed Central

    Geller, Daryl

    1977-01-01

    We obtain a usable characterization of the (group) Fourier transform of 𝒮(Hn) (Schwartz space on the Heisenberg group). The characterization involves writing elements of [Formula: see text] as asymptotic series in Planck's constant. In the process, we derive a new “discrete” version of spherical harmonics, and elucidate the theory of group contractions. We give an application to Hardy space theory. PMID:16578749

  16. Magnetic impurities in small metal clusters

    NASA Astrophysics Data System (ADS)

    Pastor, G. M.

    2005-09-01

    [Dedicated to Bernhard Mühlschlegel on the occasion of his 80th birthday]Magnetic impurities in small metallic clusters are investigated in the framework of the Anderson model by using exact diagonalization and geometry optimization methods.The singlet-triplet spin gap E shows a remarkable dependence as a function of band-filling, cluster structure, and impurity position that can be interpreted in terms of the environment-specific conduction-electron spectrum. The low-energy spin excitations involve similar energies as isomerizations. Interesting correlations between cluster structure and magnetic behavior are revealed. Finite-temperature properties such as specific heat, effective impurity moment, and magnetic susceptibility are calculated exactly in the canonical ensemble. A finite-size equivalent of the Kondo effect is identified and its structural dependence is discussed.

  17. Magnetic impurities in spin-split superconductors

    NASA Astrophysics Data System (ADS)

    van Gerven Oei, W.-V.; Tanasković, D.; Žitko, R.

    2017-02-01

    Hybrid semiconductor-superconductor quantum dot devices are tunable physical realizations of quantum impurity models for a magnetic impurity in a superconducting host. The binding energy of the localized subgap Shiba states is set by the gate voltages and external magnetic field. In this work we discuss the effects of the Zeeman spin splitting, which is generically present both in the quantum dot and in the (thin-film) superconductor. The unequal g factors in semiconductor and superconductor materials result in respective Zeeman splittings of different magnitude. We consider both classical and quantum impurities. In the first case we analytically study the spectral function and the subgap states. The energy of bound states depends on the spin-splitting of the Bogoliubov quasiparticle bands as a simple rigid shift. For the case of collinear magnetization of impurity and host, the Shiba resonance of a given spin polarization remains unperturbed when it overlaps with the branch of the quasiparticle excitations of the opposite spin polarization. In the quantum case, we employ numerical renormalization group calculations to study the effect of the Zeeman field for different values of the g factors of the impurity and of the superconductor. We find that in general the critical magnetic field for the singlet-doublet transition changes nonmonotonically as a function of the superconducting gap, demonstrating the existence of two different transition mechanisms: Zeeman splitting of Shiba states or gap closure due to Zeeman splitting of Bogoliubov states. We also study how in the presence of spin-orbit coupling, modeled as an additional noncollinear component of the magnetic field at the impurity site, the Shiba resonance overlapping with the quasiparticle continuum of the opposite spin gradually broadens and then merges with the continuum.

  18. The application of mathematical modeling for the development of devices as an example of viscous fluid purification from magnetic impurity

    NASA Astrophysics Data System (ADS)

    Zhukov, V. A.; Masyutkin, E. P.; Avdeyev, B. A.

    2017-02-01

    The mathematical model of a coagulation phenomenon and a coagulation process of ferromagnetic particles under the influence of a constant magnetic field are given in the article. The principles that need to be followed during mathematical modeling are stated.

  19. Thermal entanglement and sharp specific-heat peak in an exactly solved spin-1/2 Ising-Heisenberg ladder with alternating Ising and Heisenberg inter-leg couplings

    NASA Astrophysics Data System (ADS)

    Rojas, Onofre; Strečka, J.; de Souza, S. M.

    2016-11-01

    The spin-1/2 Ising-Heisenberg two-leg ladder accounting for alternating Ising and Heisenberg inter-leg couplings in addition to the Ising intra-leg coupling is rigorously mapped onto to a mixed spin-(3/2,1/2) Ising-Heisenberg diamond chain with the nodal Ising spins S = 3 / 2 and the interstitial spin-1/2 Heisenberg dimers. The latter effective model with higher-order interactions between the nodal and interstitial spins is subsequently exactly solved within the transfer-matrix method. The model under investigation exhibits five different ground states: ferromagnetic, antiferromagnetic, superantiferromagnetic and two types of frustrated ground states with a non-zero residual entropy. A detailed study of thermodynamic properties reveals an anomalous specific-heat peak at low enough temperatures, which is strongly reminiscent because of its extraordinary height and sharpness to an anomaly accompanying a phase transition. It is convincingly evidenced, however, that the anomalous peak in the specific heat is finite and it comes from vigorous thermal excitations from a two-fold degenerate ground state towards a macroscopically degenerate excited state. Thermal entanglement between the nearest-neighbor Heisenberg spins is also comprehensively explored by taking advantage of the concurrence. The threshold temperature delimiting a boundary between the entangled and disentangled parameter space may show presence of a peculiar temperature reentrance.

  20. Magnetic pyroxenes LiCrGe2O6 and LiCrSi2O6: Dimensionality crossover in a nonfrustrated S =3/2 Heisenberg model

    NASA Astrophysics Data System (ADS)

    Janson, O.; Nénert, G.; Isobe, M.; Skourski, Y.; Ueda, Y.; Rosner, H.; Tsirlin, A. A.

    2014-12-01

    The magnetism of magnetoelectric S =3/2 pyroxenes LiCrSi2O6 and LiCrGe2O6 is studied by density functional theory calculations, quantum Monte Carlo (QMC) simulations, neutron diffraction, as well as low- and high-field magnetization measurements. In contrast with earlier papers, we find that the two compounds feature remarkably different, albeit nonfrustrated magnetic models. In LiCrSi2O6 , two relevant exchange integrals, J1 ≃9 K along the structural chains and Jic1 ≃2 K between the chains, form a two-dimensional anisotropic honeycomb lattice. In contrast, the spin model of LiCrGe2O6 is constituted of three different exchange couplings. Surprisingly, the leading exchange Jic1 ≃2.3 K operates between the chains, while J1 ≃1.2 K is about two times smaller. The additional interlayer coupling Jic2 ≃ J1 renders this model three dimensional. QMC simulations reveal excellent agreement between our magnetic models and the available experimental data. Underlying mechanisms of the exchange couplings, magnetostructural correlations, as well as implications for other pyroxene systems are discussed.

  1. Topological Basis Method for Four-Qubit Spin-1/2 XXZ Heisenberg Chain with Dzyaloshinskii-Moriya Interaction

    NASA Astrophysics Data System (ADS)

    Liu, Bo; Xue, Kang; Wang, Gangcheng

    2017-03-01

    In this paper, we investigate the four-qubit spin-1/2 XXZ Heisenberg chain with Dzyaloshinskii-Moriya interaction by topological basis method, and research the relationship between the topological basis states and the ground states. In order to study the Hamiltonian system beyond XXZ model, we introduce two Temperley-Lieb algebra generators and two other generalized generators. Then we investigate the relationship between topological basis and Heisenberg XXZ model with Dzyaloshinskii-Moriya interaction. The results show that the ground state of this model falls on the topological basis state for anti-ferromagnetic case and gapless phase case.

  2. Local Spin Relaxation within the Random Heisenberg Chain

    NASA Astrophysics Data System (ADS)

    Herbrych, J.; Kokalj, J.; Prelovšek, P.

    2013-10-01

    Finite-temperature local dynamical spin correlations Snn(ω) are studied numerically within the random spin-1/2 antiferromagnetic Heisenberg chain. The aim is to explain measured NMR spin-lattice relaxation times in BaCu2(Si0.5Ge0.5)2O7, which is the realization of a random spin chain. In agreement with experiments we find that the distribution of relaxation times within the model shows a very large span similar to the stretched-exponential form. The distribution is strongly reduced with increasing T, but stays finite also in the high-T limit. Anomalous dynamical correlations can be associated with the random singlet concept but not directly with static quantities. Our results also reveal the crucial role of the spin anisotropy (interaction), since the behavior is in contrast with the ones for the XX model, where we do not find any significant T dependence of the distribution.

  3. Spin supersolid in an anisotropic spin-one Heisenberg chain.

    PubMed

    Sengupta, P; Batista, C D

    2007-11-23

    We consider an S=1 Heisenberg chain with strong exchange (Delta=J(z)/J(perpendicular)) and single-ion uniaxial anisotropy (D) in a magnetic field (B) along the symmetry axis. The low-energy spectrum is described by an effective S=1/2 XXZ model that acts on two different low-energy sectors for a finite range of fields. The vacuum of each sector exhibits Ising-like antiferromagnetic ordering coexisting with the finite spin stiffness obtained from the exact solution of the XXZ model. In this way, we demonstrate the existence of a spin supersolid phase. We also compute the full Delta-B quantum phase diagram using a quantum Monte Carlo method.

  4. Magnetic resonance of two-dimensional Heisenberg antiferromagnets with nonmagnetic impurities

    NASA Astrophysics Data System (ADS)

    Grigereit, T. E.; Drumheller, John E.; Zaspel, C. E.

    1993-05-01

    The EPR linewidths of (C3H7NH3)2Mn1-xCdxCl4 have been measured in the paramagnetic region as a function of temperature. An Arrhenius behavior exp(b/T) is observed with b strongly dependent on Cd concentration. This behavior in the pure compound is characteristic of soliton-like (skyrmion) excitations with b related to the excitation energy. In the doped compound, gapless nonlinear excitations are possible, resulting in a much different temperature-dependent linewidth. It is concluded that skyrmions dominate the low-temperature thermodynamics of two-dimensional magnets.

  5. Science 101: What, Exactly, Is the Heisenberg Uncertainty Principle?

    ERIC Educational Resources Information Center

    Robertson, Bill

    2016-01-01

    Bill Robertson is the author of the NSTA Press book series, "Stop Faking It! Finally Understanding Science So You Can Teach It." In this month's issue, Robertson describes and explains the Heisenberg Uncertainty Principle. The Heisenberg Uncertainty Principle was discussed on "The Big Bang Theory," the lead character in…

  6. Development of a quantitative approach using surface-enhanced Raman chemical imaging: first step for the determination of an impurity in a pharmaceutical model.

    PubMed

    De Bleye, C; Sacré, P-Y; Dumont, E; Netchacovitch, L; Chavez, P-F; Piel, G; Lebrun, P; Hubert, Ph; Ziemons, E

    2014-03-01

    This publication reports, for the first time, the development of a quantitative approach using surface-enhanced Raman chemical imaging (SER-CI). A pharmaceutical model presented as tablets based on paracetamol, which is the most sold drug around the world, was used to develop this approach. 4-Aminophenol is the main impurity of paracetamol and is actively researched in pharmaceutical formulations because of its toxicity. As its concentration is generally very low (<0.1%, w/w), conventional Raman chemical imaging cannot be used. In this context, a SER-CI method was developed to quantify 4-aminophenol assessing a limit of quantification below its limit of specification of 1000 ppm. Citrate-reduced silver nanoparticles were used as SERS substrate and these nanoparticles were functionalized using 1-butanethiol. Different ways to cover the tablets surface by butanethiol-functionalized silver nanoparticles were tested and a homogeneity study of the silver nanoparticles covering was realized. This homogeneity study was performed in order to choose the best way to cover the surface of tablets by silver colloid. Afterwards, the optimization of the SER-CI approach was necessary and different spectral intensity normalizations were tested. Finally, a quantitative approach using SER-CI was developed enabling to quantify 4-aminophenol from 0.025% to 0.2% in paracetamol tablets. This quantitative approach was tested on two different series of tablets using different batches of silver nanoparticles.

  7. Spin-chirality decoupling in the one-dimensional Heisenberg spin glass with long-range power-law interactions.

    PubMed

    Viet, Dao Xuan; Kawamura, Hikaru

    2010-08-27

    We study the issue of the spin-chirality decoupling or coupling in the ordering of the Heisenberg spin glass by performing large-scale Monte Carlo simulations on a one-dimensional Heisenberg spin-glass model with a long-range power-law interaction up to large system sizes. We find that the spin-chirality decoupling occurs for an intermediate range of the power-law exponent. Implications to the corresponding d-dimensional short-range model are discussed.

  8. Quantum dynamics of impurities coupled to a Fermi sea

    NASA Astrophysics Data System (ADS)

    Parish, Meera M.; Levinsen, Jesper

    2016-11-01

    We consider the dynamics of an impurity atom immersed in an ideal Fermi gas at zero temperature. We focus on the coherent quantum evolution of the impurity following a quench to strong impurity-fermion interactions, where the interactions are assumed to be short range like in cold-atom experiments. To approximately model the many-body time evolution, we use a truncated basis method, where at most two particle-hole excitations of the Fermi sea are included. When the system is initially noninteracting, we show that our method exactly captures the short-time dynamics following the quench, and we find that the overlap between initial and final states displays a universal nonanalytic dependence on time in this limit. We further demonstrate how our method can be used to compute the impurity spectral function, as well as describe many-body phenomena involving coupled impurity spin states, such as Rabi oscillations in a medium or highly engineered quantum quenches.

  9. Impurity State and Variable Range Hopping Conduction in Graphene

    NASA Astrophysics Data System (ADS)

    Liang, Sang-Zi; Sofo, Jorge O.

    2012-12-01

    The variable range hopping theory, as formulated for exponentially localized impurity states, does not necessarily apply in the case of graphene with covalently attached impurities. We analyze the localization of impurity states in graphene using the nearest-neighbor, tight-binding model of an adatom-graphene system with Green’s function perturbation methods. The amplitude of the impurity state wave function is determined to decay as a power law with exponents depending on sublattice, direction, and the impurity species. We revisit the variable range hopping theory in view of this result and find that the conductivity depends as a power law of the temperature with an exponent related to the localization of the wave function. We show that this temperature dependence is in agreement with available experimental results.

  10. Modeling SiO2 Ion Impurities Aging in Insulated Gate Power Devices Under Temperature and Voltage Stress

    DTIC Science & Technology

    2010-10-01

    parasitic capacitance over time. Figure 7 shows the model of the power MOSFET with the relevant parasitic elements during switch on process. The (a...implies that for the same S:  0 )(1 x o ox So G d K V   (8) Finally, computing the capacitance for a nonideal MOSFET /IGBT os to... MOSFETs and IGBTs have similar gate structure as describe earlier, the gate parasitic capacitance , that has been modeled and tested, would have similar

  11. Phase transition in Ising, XY and Heisenberg magnetic films

    NASA Astrophysics Data System (ADS)

    Masrour, R.; Hamedoun, M.; Benyoussef, A.

    2012-01-01

    The phase transition and magnetic properties of a ferromagnet spin-S, a disordered diluted thin and semi-infinite film with a face-centered cubic lattice are investigated using the high-temperature series expansions technique extrapolated with Padé approximants method for Heisenberg, XY and Ising models. The reduced critical temperature of the system τc is studied as function of the thickness of the thin film and the exchange interactions in the bulk, and within the surfaces Jb, Js and J⊥, respectively. It is found that τc increases with the exchange interactions of surface. The magnetic phase diagrams (τc versus the dilution x) and the percolation threshold are obtained. The shifts of the critical temperatures Tc(l) from the bulk value (Tc(∞)/Tc(l) - 1) can be described by a power law l-λ, where λ = 1/υ is the inverse of the correlation length exponent.

  12. Green's function approach of an anisotropic Heisenberg ferrimagnetic system

    NASA Astrophysics Data System (ADS)

    Mert, Gülistan

    2013-12-01

    We have investigated the influence of the exchange anisotropy parameter on the magnetization, critical and compensation temperatures and susceptibility of the anisotropic Heisenberg ferrimagnetic system with the single-ion anisotropy under an external magnetic field using the double-time temperature-dependent Green's function theory. In order to decouple the higher order Green's functions, Anderson-Callen's decoupling and random phase approximations have been used. This model is useful for understanding the temperature dependence of total magnetization of Lithium-chromium ferrites Li0.5Fe1.25Cr1.25O4 for which negative magnetization is characteristic. We observe that the critical temperature increases when the exchange anisotropy increases. When the system is under an external magnetic field, one obtains the first-order phase transition where the magnetization jumps for all the values of the exchange anisotropy parameters.

  13. The elusive Heisenberg limit in quantum-enhanced metrology

    PubMed Central

    Demkowicz-Dobrzański, Rafał; Kołodyński, Jan; Guţă, Mădălin

    2012-01-01

    Quantum precision enhancement is of fundamental importance for the development of advanced metrological optical experiments, such as gravitational wave detection and frequency calibration with atomic clocks. Precision in these experiments is strongly limited by the 1/√N shot noise factor with N being the number of probes (photons, atoms) employed in the experiment. Quantum theory provides tools to overcome the bound by using entangled probes. In an idealized scenario this gives rise to the Heisenberg scaling of precision 1/N. Here we show that when decoherence is taken into account, the maximal possible quantum enhancement in the asymptotic limit of infinite N amounts generically to a constant factor rather than quadratic improvement. We provide efficient and intuitive tools for deriving the bounds based on the geometry of quantum channels and semi-definite programming. We apply these tools to derive bounds for models of decoherence relevant for metrological applications including: depolarization, dephasing, spontaneous emission and photon loss. PMID:22990859

  14. Tsallis Entropy Composition and the Heisenberg Group

    NASA Astrophysics Data System (ADS)

    Kalogeropoulos, Nikos

    2013-03-01

    We present an embedding of the Tsallis entropy into the three-dimensional Heisenberg group, in order to understand the meaning of generalized independence as encoded in the Tsallis entropy composition property. We infer that the Tsallis entropy composition induces fractal properties on the underlying Euclidean space. Using a theorem of Milnor/Wolf/Tits/Gromov, we justify why the underlying configuration/phase space of systems described by the Tsallis entropy has polynomial growth for both discrete and Riemannian cases. We provide a geometric framework that elucidates Abe's formula for the Tsallis entropy, in terms the Pansu derivative of a map between sub-Riemannian spaces.

  15. Generalized Weyl-Heisenberg (GWH) groups

    NASA Astrophysics Data System (ADS)

    Ghaani Farashahi, Arash

    2014-09-01

    Let be a locally compact group, be a locally compact Abelian (LCA) group, be a continuous homomorphism, and let be the semi-direct product of and with respect to the continuous homomorphism . In this article, we introduce the Generalized Weyl-Heisenberg (GWH) group associate with the semi-direct product group . We will study basic properties of from harmonic analysis aspects. Finally, we will illustrate applications of these methods in the case of some well-known semi-direct product groups.

  16. Impurities in Kevlar 49 fibers

    SciTech Connect

    Pruneda, C.O.; Morgan, R.J.; Lim, R.; Gregory, L.J.; Fischer, J.W.

    1984-12-11

    The impurities in Kevlar 49 fibers (poly(p-phenylene terephthalamide)PPTA) are reported and discussed in terms of the fiber fabrication processes. These impurities were monitored by inductively coupled plasma emission and optical emission spectroscopy. The principal impurities Na/sub 2/SO/sub 4/ and total S were analyzed chemically. From these chemical analyses together with C, N, H elemental analyses we show that there are 1.5 wt % impurities present in Kevlar 49 fibers of which approx. 50% are in the form of Na/sub 2/SO/sub 4/ and the remainder probably in the form of benzene sulfonic -SO/sub 3/H PPTA side groups. There are 3 of these acid groups per each PPTA macromolecule. Organic impurities, such as terephthalic acid are discussed in the light of degradation studies of PPTA-H/sub 2/SO/sub 4/ spinning dopes. Electron microprobe x-ray spectroscopy and laser-induced damage studies were utilized to investigate the distribution of impurities through the fiber cross-section. The distribution of impurities throughout the fiber are determined by the fiber fabrication processes and are discussed at the microscopic and molecular level. The defects caused by these impurities and their effect on the deformation and failure modes are also considered. 22 references, 3 tables.

  17. Scattering-induced quantum correlation in electronic waveguides with static magnetic impurities

    NASA Astrophysics Data System (ADS)

    Ghanbari-Adivi, E.; Soltani, M.; Alami, Z.; Sheikhali, M.

    2016-10-01

    Entanglement generation due to low-energy scattering of the transporting electrons in an electronic waveguide by a quantum dot magnetic impurity is theoretically investigated. The transverse confining potential of the waveguide is considered as a two-dimensional harmonic potential, and the interaction of the electron with the impurity is described by a zero-range pseudopotential modulated by an Ising or a Heisenberg spin interaction. Our calculation shows that the scattering process leads to creation of a considerable amount of entanglement in the state of the reflected and transmitted electrons. The situation is extended to the scattering of the electrons by two well-separated magnetic impurities localized on the nanowire axis. It is shown that the scattering process causes the magnetic impurities embedded in the nanowire to share their quantum information; subsequently, they can be entangled by spin interaction with the injected electron. The created entanglement between the impurities is calculated and discussed. It is shown that the exact three-dimensional problem can be approximated as a one-dimensional problem under certain circumstances. The approximate results are compared to exact calculations and discussed.

  18. Quantum Disordered State without Frustration in the Double Layer Heisenberg Antiferromagnet —Dimer Expansion and Projector Monte Carlo Study—

    NASA Astrophysics Data System (ADS)

    Hida, Kazuo

    1992-03-01

    The quantum disordered state (QDOS) of the spin 1/2 double layer square lattice Heisenberg antiferromagnet is studied. Using the dimer expansion from the limit of the large interlayer coupling J', the staggered susceptibility χ, the antiferromagnetic structure factor Sπ and the antiferromagnetic correlation length ξ are calculated up to the 6-th order in the intralayer coupling J. The ratio analysis shows that the QDOS becomes unstable against the Néel ordering at J'/J≃2.56. The critical exponents are not inconsistent with the universality class of the 3-dimensional classical Heisenberg model, suggesting that our QDOS corresponds to that expected in the 2-dimensional square lattice Heisenberg antiferromagnet with unphysically small spin (<0.276). The results of the projector Monte Carlo simulation also confirms the dimer expansion results.

  19. Heisenberg and the Framework of Science Policy

    NASA Astrophysics Data System (ADS)

    Carson, Cathryn

    2003-09-01

    In the decades after 1945, new structures were created for science policy in the Federal Republic. To the establishment of the post war framework Heisenberg contributed as much as any other figure. This was true even though, on the whole, he took no great pleasure in the venture, nor was he always particularly adept at it. His conceptions revolved around certain key notions: autonomy and centralization, elite advisory bodies and relationships of trust, modernization and international standards. These show up at many levels of his activity, from the Max Planck Society to national and international advisory committees to the Humboldt Foundation itself. His opinions were shaped by encounters in the Federal Republic, but they also grew out of his experience of the Third Reich. At a moment like the present, when the post war settlement is under review, it is interesting to reflect on the inherited system: on the extent to which it reflects the situation of the post war decades and the intuitions of those who, like Heisenberg, created it.

  20. Quantum interference on electron scattering in graphene by carbon impurities in underlying h -BN

    NASA Astrophysics Data System (ADS)

    Kaneko, Tomoaki; Koshino, Mikito; Saito, Riichiro

    2017-03-01

    Electronic structures and transport properties of graphene on h -BN with carbon impurities are investigated by first-principles calculation and the tight-binding model. We show that the coupling between the impurity level and the graphene's Dirac cone sensitively depends on the impurity position, and in particular, it nearly vanishes when the impurity is located right below the center of the six membered ring of graphene. The Bloch phase factor at the Brillouin zone edge plays a decisive role in the cancellation of the hopping integrals. The impurity position dependence on the electronic structures of graphene on h -BN is investigated by the first-principles calculation, and its qualitative feature is well explained by a tight-binding model with graphene and a single impurity site. We also propose a simple one-dimensional chain-impurity model to analytically describe the role of the quantum interference in the position-dependent coupling.

  1. Teleportation via thermally entangled states of a two-qubit Heisenberg XX chain

    SciTech Connect

    Yeo Ye

    2002-12-01

    Recently, entanglement teleportation has been investigated by Lee and Kim [Phys. Rev. Lett. 84, 4236 (2000)]. In this paper we study entanglement teleportation via two separate thermally entangled states of a two-qubit Heisenberg XX chain. We established the condition under which the parameters of the model have to satisfy in order to teleport entanglement. The necessary minimum amount of thermal entanglement for some fixed strength of exchange coupling is a function of the magnetic field and the temperature.

  2. Related impurities in peptide medicines.

    PubMed

    D'Hondt, Matthias; Bracke, Nathalie; Taevernier, Lien; Gevaert, Bert; Verbeke, Frederick; Wynendaele, Evelien; De Spiegeleer, Bart

    2014-12-01

    Peptides are an increasingly important group of pharmaceuticals, positioned between classic small organic molecules and larger bio-molecules such as proteins. Currently, the peptide drug market is growing twice as fast as other drug markets, illustrating the increasing clinical as well as economical impact of this medicine group. Most peptides today are manufactured by solid-phase peptide synthesis (SPPS). This review will provide a structured overview of the most commonly observed peptide-related impurities in peptide medicines, encompassing the active pharmaceutical ingredients (API or drug substance) as well as the finished drug products. Not only is control of these peptide-related impurities and degradants critical for the already approved and clinically used peptide-drugs, these impurities also possess the capability of greatly influencing initial functionality studies during early drug discovery phases, possibly resulting in erroneous conclusions. The first group of peptide-related impurities is SPPS-related: deletion and insertion of amino acids are related to inefficient Fmoc-deprotection and excess use of amino acid reagents, respectively. Fmoc-deprotection can cause racemization of amino acid residues and thus diastereomeric impurities. Inefficient deprotection of amino acid side chains results into peptide-protection adducts. Furthermore, unprotected side chains can react with a variety of reagents used in the synthesis. Oxidation of amino acid side chains and dimeric-to-oligomeric impurities were also observed. Unwanted peptide counter ions such as trifluoroacetate, originating from the SPPS itself or from additional purification treatments, may also be present in the final peptide product. Contamination of the desired peptide product by other unrelated peptides was also seen, pointing out the lack of appropriate GMP. The second impurity group results from typical peptide degradation mechanisms such as β-elimination, diketopiperazine, pyroglutamate

  3. Mobile impurities in ferromagnetic liquids

    NASA Astrophysics Data System (ADS)

    Kantian, Adrian; Schollwoeck, Ulrich; Giamarchi, Thierry

    2011-03-01

    Recent work has shown that mobile impurities in one dimensional interacting systems may exhibit behaviour that differs strongly from that predicted by standard Tomonaga-Luttinger liquid theory, with the appearance of power-law divergences in the spectral function signifying sublinear diffusion of the impurity. Using time-dependent matrix product states, we investigate a range of cases of mobile impurities in systems beyond the analytically accessible examples to assess the existence of a new universality class of low-energy physics in one-dimensional systems. Correspondence: Adrian.Kantian@unige.ch This work was supported in part by the Swiss SNF under MaNEP and division II.

  4. The impact of impurities on long-term PEMFC performance

    SciTech Connect

    Garzon, Fernando H; Lopes, Thiago; Rockward, Tommy; Mukundan, Rangachary; Sansinena, Jose - Maria; Kienitz, Brian

    2009-06-23

    Electrochemical experimentation and modeling indicates that impurities degrade fuel cell performance by a variety of mechanisms. Electrokinetics may be inhibited by catalytic site poisoning from sulfur compounds and CO and by decreased local proton activity and mobility caused by the presence of foreign salt cations or ammonia. Cation impurity profiles vary with current density, valence and may change local conductivity and water concentrations in the ionomer. Nitrogen oxides and ammonia species may be electrochemically active under fuel cell operating conditions. The primary impurity removal mechanisms are electrooxidation and water fluxes through the fuel cell.

  5. N-leg spin-S Heisenberg ladders: A density-matrix renormalization group study

    NASA Astrophysics Data System (ADS)

    Ramos, F. B.; Xavier, J. C.

    2014-03-01

    We investigate the N-leg spin-S Heisenberg ladders by using the density matrix renormalization group method. We present estimates of the spin gap Δs and of the ground-state energy per site e∞N in the thermodynamic limit for ladders with widths up to six legs and spin S≤5/2. We also estimate the ground-state energy per site e∞2D for the infinite two-dimensional spin-S Heisenberg model. Our results support that for ladders with semi-integer spins the spin excitation is gapless for N odd and gapped for N even, whereas for integer spin ladders the spin gap is nonzero, independent of the number of legs. Those results agree with the well-known conjectures of Haldane and Sénéchal-Sierra for chains and ladders, respectively. We also observe edge states for ladders with N odd, similar to what happens in spin chains.

  6. Parallel impurity dynamics in the TJ-II stellarator

    NASA Astrophysics Data System (ADS)

    Alonso, J. A.; Velasco, J. L.; Calvo, I.; Estrada, T.; Fontdecaba, J. M.; García-Regaña, J. M.; Geiger, J.; Landreman, M.; McCarthy, K. J.; Medina, F.; Van Milligen, B. Ph; Ochando, M. A.; Parra, F. I.; the TJ-II Team; the W7-X Team

    2016-07-01

    We review in a tutorial fashion some of the causes of impurity density variations along field lines and radial impurity transport in the moment approach framework. An explicit and compact form of the parallel inertia force valid for arbitrary toroidal geometry and magnetic coordinates is derived and shown to be non-negligible for typical TJ-II plasma conditions. In the second part of the article, we apply the fluid model including main ion-impurity friction and inertia to observations of asymmetric emissivity patterns in neutral beam heated plasmas of the TJ-II stellarator. The model is able to explain qualitatively several features of the radiation asymmetry, both in stationary and transient conditions, based on the calculated in-surface variations of the impurity density.

  7. Heisenberg Uncertainty and the Allowable Masses of the Up Quark and Down Quark

    NASA Astrophysics Data System (ADS)

    Orr, Brian

    2004-05-01

    A possible explanation for the inability to attain deterministic measurements of an elementary particle's energy, as given by the Heisenberg Uncertainty Principle, manifests itself in an interesting anthropic consequent of Andrei Linde's Self-reproducing Inflationary Multiverse model. In Linde's model, the physical laws and constants that govern our universe adopt other values in other universes, due to variable Higgs fields. While the physics in our universe allow for the advent of life and consciousness, the physics necessary for life are not likely to exist in other universes -- Linde demonstrates this through a kind of Darwinism for universes. Our universe, then, is unique. But what are the physical laws and constants that make our universe what it is? Craig Hogan identifies five physical constants that are not bound by symmetry. Fine-tuning these constants gives rise to the basic behavior and structures of the universe. Three of the non-symmetric constants are fermion masses: the up quark mass, the down quark mass, and the electron mass. I will explore Linde's and Hogan's works by comparing the amount of uncertainty in quark masses, as calculated from the Heisenberg Uncertainty Principle, to the range of quark mass values consistent with our observed universe. Should the fine-tuning of the up quark and down quark masses be greater than the range of Heisenberg uncertainties in their respective masses (as I predict, due to quantum tunneling), then perhaps there is a correlation between the measured Heisenberg uncertainty in quark masses and the fine-tuning of masses required for our universe to be as it is. Hogan; "Why the Universe is Just So;" Reviews of Modern Physics; Issue 4; Vol. 72; pg. 1149-1161; Oct. 2000 Linde, "The Self-Reproducing Inflationary Universe;" Scientific American; No. 5; Vol. 271; pg. 48-55; Nov. 1994

  8. Heisenberg's Uncertainty Principle and Interpretive Research in Science Education.

    ERIC Educational Resources Information Center

    Roth, Wolff-Michael

    1993-01-01

    Heisenberg's uncertainty principle and the derivative notions of interdeterminacy, uncertainty, precision, and observer-observed interaction are discussed and their applications to social science research examined. Implications are drawn for research in science education. (PR)

  9. Whittaker modules for the twisted Heisenberg-Virasoro algebra

    SciTech Connect

    Liu Dong; Wu Yuezhu; Zhu Linsheng

    2010-02-15

    We define Whittaker modules for the twisted Heisenberg-Virasoro algebra and obtain several results from the classical setting, including a classification of simple Whittaker modules by central characters.

  10. Quasi-Linear Algebras and Integrability (the Heisenberg Picture)

    NASA Astrophysics Data System (ADS)

    Vinet, Luc; Zhedanov, Alexei

    2008-02-01

    We study Poisson and operator algebras with the ''quasi-linear property'' from the Heisenberg picture point of view. This means that there exists a set of one-parameter groups yielding an explicit expression of dynamical variables (operators) as functions of ''time'' t. We show that many algebras with nonlinear commutation relations such as the Askey-Wilson, q-Dolan-Grady and others satisfy this property. This provides one more (explicit Heisenberg evolution) interpretation of the corresponding integrable systems.

  11. Transport Simulations of DIII-D Discharges with Impurity Injection

    NASA Astrophysics Data System (ADS)

    Mandrekas, J.; Stacey, W. M.; Murakami, M.

    2001-10-01

    Several recent DIII-D discharges with external impurity injection into L-mode plasmas are analyzed with a coupled main plasma and multi-charge state 1frac 12-D impurity transport code. These discharges exhibit various degrees of confinement improvement, which has been attributed to the synergistic effects of impurity induced enhancement of the E×B shearing rate and reduction of the drift wave turbulence growth rate (M. Murakami, et. al., Nucl. Fusion 41) (2001) 317.. Impurity transport is described by empirical and neoclassical transport models. Both the standard neoclassical theory as well as an enhanced theory which takes into account the effects of external momentum input and radial momentum transport (W.M. Stacey, Phys. Plasmas 8) (2001) 158. have been considered.

  12. Effects of Impurities in CO2 Spreading Model Development for Field Experiments in the Framework of the CO2QUEST Project

    NASA Astrophysics Data System (ADS)

    Rebscher, D.; Wolf, J. L.; Jung, B.; Bensabat, J.; Segev, R.; Niemi, A. P.

    2014-12-01

    The aim of the CO2QUEST project (Impact of the Quality of CO2 on Storage and Transport) is to investigate the effect of typical impurities in the CO2 stream captured from fossil fuel power plants on its safe and economic transportation and deep geologic storage. An important part of this EU funded project is to enhance the understanding of typical impurity effects in a CO2 stream regarding the performance of the storage. Based on the experimental site Heletz in Israel, where injection tests of water as well as of super-critical pure and impure CO2 will be conducted, numerical simulations are performed. These studies illustrate flow and transport of CO2 and brine as well as impurities induced chemical reactions in relation to changes in the reservoir, e.g. porosity, permeability, pH-value, and mineral composition. Using different THC codes (TOUGH2-ECO2N, TOUGHREACT, PFLOTRAN), the spatial distribution of CO2 and impurities, both in the supercritical and aqueous phases, are calculated. The equation of state (EOS) of above numerical codes are properly modified to deal with binary/tertiary gas mixtures (e.g. CO2-N2 or CO2-SO2). In addition, simulations for a push-pull test of about 10 days duration are performed, which will be validated against experimental field data. Preliminary results are as follows: (a) As expected, the injection of SO2 leads to a strong decrease in pH-value, hence, the total dissolution of carbonate minerals could be observed. (b) Due to the acidic attack on clay minerals , which is enhanced compared to a pure CO2 dissolution, a higher amount of metal ions are released, in particular Fe2+ and Mg2+ by a factor of 25 and 10, respectively. Whereas secondary precipitation occurs only for sulphur minerals, namely anhydrite and pyrite. (c) The co-injection of CO2 with N2 changes physical properties of the gas mixture. Increasing N2 contents induces density decrease of the gas mixture, resulting in faster and wider plume migration compared to the pure

  13. Ultrasoft X-ray Measurements of Impurity Profiles in NSTX*

    NASA Astrophysics Data System (ADS)

    Stutman, D.; Finkenthal, M.; Vero, R.; Fournier, K.; Soukhanovskii, V.; Menard, J.; Bell, M.; Bell, R.; Efthimion, P.; Kaye, S.; Leblanc, B.; Mueller, P.; Synakowski, E.; Maingi, R.; Houlberg, W.

    2001-10-01

    Three arrays of absolute photodiodes and several calibrated spectrometers measure the emission profiles and impurity spectra in the ultrasoft and soft X-ray range in NSTX. A multilayer mirror array for C VI Ly-alpha was also recently installed. Impurity density profiles are estimated by modeling these data with an atomic physics and impurity transport computational package. Many ohmic discharges show evidence for strong impurity peaking, which is reduced by either sawtooth crashes or early Reconnection Events. The peaking is associated with strong 1/1 activity. Peripheral impurity accumulation and cold island formation are observed in ELM-free H-modes.The profiles in center-stack -limited NBI discharges on the other hand, exhibit a pronounced 'well' at r/a <0.5-0.6. Modeling this profile requires a discontinuity in the core particle transport, suggesting the existence of a 'natural' internal barrier. Sheared MHD rotation is often observed at the radius of this discontinuity. Neon injection experiments were performed for a preliminary quantitative estimate of the impurity transport. The time-dependent simulation of the Ne profiles seems to support a large decrease in particle diffusion at about mid-radius. Comparison with neo-classical predictions will be discussed. *Work supported by DoE grant No. DE-FG02-99ER54523

  14. Elemental Impurities in Pharmaceutical Excipients.

    PubMed

    Li, Gang; Schoneker, Dave; Ulman, Katherine L; Sturm, Jason J; Thackery, Lisa M; Kauffman, John F

    2015-12-01

    Control of elemental impurities in pharmaceutical materials is currently undergoing a transition from control based on concentrations in components of drug products to control based on permitted daily exposures in drug products. Within the pharmaceutical community, there is uncertainty regarding the impact of these changes on manufactures of drug products. This uncertainty is fueled in part by a lack of publically available information on elemental impurity levels in common pharmaceutical excipients. This paper summarizes a recent survey of elemental impurity levels in common pharmaceutical excipients as well as some drug substances. A widely applicable analytical procedure was developed and was shown to be suitable for analysis of elements that are subject to United States Pharmacopoeia Chapter <232> and International Conference on Harmonization's Q3D Guideline on Elemental Impurities. The procedure utilizes microwave-assisted digestion of pharmaceutical materials and inductively coupled plasma mass spectrometry for quantitative analysis of these elements. The procedure was applied to 190 samples from 31 different excipients and 15 samples from eight drug substances provided through the International Pharmaceutical Excipient Council of the Americas. The results of the survey indicate that, for the materials included in the study, relatively low levels of elemental impurities are present.

  15. Impurity bubbles in a BEC

    NASA Astrophysics Data System (ADS)

    Timmermans, Eddy; Blinova, Alina; Boshier, Malcolm

    2013-05-01

    Polarons (particles that interact with the self-consistent deformation of the host medium that contains them) self-localize when strongly coupled. Dilute Bose-Einstein condensates (BECs) doped with neutral distinguishable atoms (impurities) and armed with a Feshbach-tuned impurity-boson interaction provide a unique laboratory to study self-localized polarons. In nature, self-localized polarons come in two flavors that exhibit qualitatively different behavior: In lattice systems, the deformation is slight and the particle is accompanied by a cloud of collective excitations as in the case of the Landau-Pekar polarons of electrons in a dielectric lattice. In natural fluids and gases, the strongly coupled particle radically alters the medium, e.g. by expelling the host medium as in the case of the electron bubbles in superfluid helium. We show that BEC-impurities can self-localize in a bubble, as well as in a Landau-Pekar polaron state. The BEC-impurity system is fully characterized by only two dimensionless coupling constants. In the corresponding phase diagram the bubble and Landau-Pekar polaron limits correspond to large islands separated by a cross-over region. The same BEC-impurity species can be adiabatically Feshbach steered from the Landau-Pekar to the bubble regime. This work was funded by the Los Alamos LDRD program.

  16. Callen-like method for the classical Heisenberg ferromagnet

    NASA Astrophysics Data System (ADS)

    Campana, L. S.; Cavallo, A.; De Cesare, L.; Esposito, U.; Naddeo, A.

    2012-02-01

    A study of the d-dimensional classical Heisenberg ferromagnetic model in the presence of a magnetic field is performed within the two-time Green function's framework in classical statistical physics. We extend the well known quantum Callen method to derive analytically a new formula for magnetization. Although this formula is valid for any dimensionality, we focus on one- and three- dimensional models and compare the predictions with those arising from a different expression suggested many years ago in the context of the classical spectral density method. Both frameworks give results in good agreement with the exact numerical transfer-matrix data for the one-dimensional case and with the exact high-temperature-series results for the three-dimensional one. In particular, for the ferromagnetic chain, the zero-field susceptibility results are found to be consistent with the exact analytical ones obtained by M.E. Fisher. However, the formula derived in the present paper provides more accurate predictions in a wide range of temperatures of experimental and numerical interest.

  17. NMR spin relaxation rates in the Heisenberg bilayer

    NASA Astrophysics Data System (ADS)

    Mendes, Tiago; Curro, Nicholas; Scalettar, Richard; Paiva, Thereza; Dos Santos, Raimundo R.

    One of the striking features of heavy fermions is the fact that in the vicinity of a quantum phase transition these systems exhibit the breakdown of Fermi-liquid behavior and superconductivity. Nuclear magnetic resonance (NMR) expirements play an important role in the study of these phenomena. Measurements of NMR spin relaxation rates and Knight shift, for instance, can be used to probe the electronic spin susceptibility of these systems. Here we studied the NMR response of the Heisenberg bilayer model. In this model, it is well known that the increase of the interplane coupling between the planes, Jperp, supresses the antiferromagnetic order at a quantum critical point (QCP). We use stochastic series expansion (SSE) and the maximum-entropy analytic continuation method to calculate the NMR spin lattice relaxation rate 1 /T1 and the spin echo decay 1 /T2 G as function of Jperp. The spin echo decay, T2 G increases for small Jperp, due to the increase of the order parameter, and then vanishes abruptly in the QCP. The effects of Jperp dilution disorder in the QCP and the relaxation rates are also discussed. This research was supported by the NNSA Grant Number DE-NA 0002908, and Ciência sem fronteiras program/CNPQ.

  18. Variational Monte Carlo investigation of SU (N ) Heisenberg chains

    NASA Astrophysics Data System (ADS)

    Dufour, Jérôme; Nataf, Pierre; Mila, Frédéric

    2015-05-01

    Motivated by recent experimental progress in the context of ultracold multicolor fermionic atoms in optical lattices, we have investigated the properties of the SU (N) Heisenberg chain with totally antisymmetric irreducible representations, the effective model of Mott phases with m models have been studied for arbitrary N and m with non-Abelian bosonization [I. Affleck, Nucl. Phys. B 265, 409 (1986), 10.1016/0550-3213(86)90167-7; I. Affleck, Nucl. Phys. B 305, 582 (1988), 10.1016/0550-3213(88)90117-4], leading to predictions about the nature of the ground state (gapped or critical) in most but not all cases. Using exact diagonalization and variational Monte Carlo based on Gutzwiller projected fermionic wave functions, we have been able to verify these predictions for a representative number of cases with N ≤10 and m ≤N /2 , and we have shown that the opening of a gap is associated to a spontaneous dimerization or trimerization depending on the value of m and N . We have also investigated the marginal cases where Abelian bosonization did not lead to any prediction. In these cases, variational Monte Carlo predicts that the ground state is critical with exponents consistent with conformal field theory.

  19. Acetylated lysozyme as impurity in lysozyme crystals: constant distribution coefficient

    NASA Astrophysics Data System (ADS)

    Thomas, B. R.; Chernov, A. A.

    2001-11-01

    Hen egg white lysozyme (HEWL) was acetylated to modify molecular charge keeping the molecular size and weight nearly constant. Two derivatives, A and B, more and less acetylated, respectively, were obtained, separated, purified and added to the solution from which crystals of tetragonal HEWL crystals were grown. Amounts of the A and B impurities added were 0.76, 0.38 and 0.1 mg/ml and 0.43, 0.22, 0.1 mg/ml, respectively. The HEWL concentration were 20, 30 and 40 mg/ml. The crystals grown in 18 experiments for each impurity concentration and supersaturation were dissolved and quantities of A or B additives in these crystals were analyzed by cation exchange high performance liquid chromatography. All the data for each set of 18 samples with the different impurity and regular HEWL concentrations is well described by one distribution coefficient K=2.15±0.13 for A and K=3.42±0.25 for B. According to definition of K by Eq. (1) in the text, the condition K=const is equivalent to a decrease of impurity amount in the crystal as the supersaturation increases. The observed independence of the distribution coefficient on both the impurity concentration and supersaturation is explained by the dilution model described in this paper. It shows that the impurity adsorption and incorporation rates are proportional to the impurity concentration and that the growth rate is proportional to the concentration of crystallizing protein in solution. The frequency at which an impurity molecules irreversibly join the crystal was estimated to be 3 s -1, much higher than such frequency for regular crystal molecules 5×10 -2 s -1 at 30 mg/ml lysozyme concentration. Reasons for this inequality are discussed.

  20. ALUMINUM IMPURITY DIFFUSION IN MAGNESIUM

    SciTech Connect

    Brennan, Sarah; Warren, Andrew; Coffey, Kevin; Kulkarni, Nagraj S; Todd, Peter J; Sohn, Yong Ho; Klimov, Mikhail

    2012-01-01

    The Al impurity diffusion in polycrystalline Mg (99.9%) via depth profiling with secondary ion mass spectrometry was studied in the temperature range of 673-573K, utilizing the thin film method and thin film solution to the diffusion equation. Multiple samples were utilized and multiple profiles were obtained to determine statistically confident coefficient with maximum standard deviation of 16%. Activation energy and pre-exponential factor of Al impurity diffusion in Mg was determined as 155 kJ/mole and 3.9 x 10-3 m2/sec.

  1. Linear dependencies in Weyl-Heisenberg orbits

    NASA Astrophysics Data System (ADS)

    Dang, Hoan Bui; Blanchfield, Kate; Bengtsson, Ingemar; Appleby, D. M.

    2013-11-01

    Five years ago, Lane Hughston showed that some of the symmetric informationally complete positive operator valued measures (SICs) in dimension 3 coincide with the Hesse configuration (a structure well known to algebraic geometers, which arises from the torsion points of a certain elliptic curve). This connection with elliptic curves is signalled by the presence of linear dependencies among the SIC vectors. Here we look for analogous connections between SICs and algebraic geometry by performing computer searches for linear dependencies in higher dimensional SICs. We prove that linear dependencies will always emerge in Weyl-Heisenberg orbits when the fiducial vector lies in a certain subspace of an order 3 unitary matrix. This includes SICs when the dimension is divisible by 3 or equal to 8 mod 9. We examine the linear dependencies in dimension 6 in detail and show that smaller dimensional SICs are contained within this structure, potentially impacting the SIC existence problem. We extend our results to look for linear dependencies in orbits when the fiducial vector lies in an eigenspace of other elements of the Clifford group that are not order 3. Finally, we align our work with recent studies on representations of the Clifford group.

  2. Quantum critical behavior of low-dimensional spin 1/2 Heisenberg antiferromagnets

    NASA Astrophysics Data System (ADS)

    Stone, Matthew Brandon

    In this dissertation, experiments on four different insulating antiferromagnetic spin 1/2 Heisenberg systems are presented and described. Copper pyrazine dinitrate is a linear chain spin 1/2 (S = 1/2) Heisenberg antiferromagnet. In an applied magnetic field, the continuum splits into multiple continua including incommensurate gapless excitations. The inelastic neutron scattering measurements presented represent the first complete experimental study of the S = 1/2 linear chain excitation spectrum in an applied magnetic field. Copper nitrate is a S = 1/2 alternating chain Heisenberg antiferromagnet. This system is near the isolated dimer limit, such that perturbation theory based on weakly coupled spin pairs accurately describes the excitation spectrum. Inelastic neutron scattering measurements were performed as a function of applied magnetic field. The data presented here represent the first such measure in all portions of the magnetic phase diagram of a gapped quantum magnet. Piperazinium hexachlorodicuprate is a two-dimensional S = 1/2 Heisenberg antiferromagnet. It is shown in this work that the structure consists of a collection of coupled spins in the crystalline ac plane. Multiple spin-spin interactions are important in this material. This has consequences for the nature of the dominant interactions and causes there to be significant spin frustration in this system. The spectrum consists of coherent dispersive singlet-triplet excitations describable in terms of multiple significant exchange interactions with geometrical frustration. Thermodynamic and inelastic neutron scattering measurements are presented which characterize the magnetic excitations as a function of temperature and applied magnetic field. In addition, the full magnetic phase diagram including a gapless disordered phase and a reentrant phase transition is presented. Cu2(1,4-diazacycloheptane)2Cl4 was widely believed to be a S = 1/2 Heisenberg spin-ladder material. Neutron scattering measurements

  3. Field dependent spin transport of anisotropic Heisenberg chain

    NASA Astrophysics Data System (ADS)

    Rezania, H.

    2016-04-01

    We have addressed the static spin conductivity and spin Drude weight of one-dimensional spin-1/2 anisotropic antiferromagnetic Heisenberg chain in the finite magnetic field. We have investigated the behavior of transport properties by means of excitation spectrum in terms of a hard core bosonic representation. The effect of in-plane anisotropy on the spin transport properties has also been studied via the bosonic model by Green's function approach. This anisotropy is considered for exchange constants that couple spin components perpendicular to magnetic field direction. We have found the temperature dependence of the spin conductivity and spin Drude weight in the gapped field induced spin-polarized phase for various magnetic field and anisotropy parameters. Furthermore we have studied the magnetic field dependence of static spin conductivity and Drude weight for various anisotropy parameters. Our results show the regular part of spin conductivity vanishes in isotropic case however Drude weight has a finite non-zero value and the system exhibits ballistic transport properties. We also find the peak in the static spin conductivity factor moves to higher temperature upon increasing the magnetic field at fixed anisotropy. The static spin conductivity is found to be monotonically decreasing with magnetic field due to increase of energy gap in the excitation spectrum. Furthermore we have studied the temperature dependence of spin Drude weight for different magnetic field and various anisotropy parameters.

  4. Mott glass phase in a diluted bilayer Heisenberg quantum antiferromagnet

    NASA Astrophysics Data System (ADS)

    Ma, Nv-Sen; Sandvik, Anders W.; Yao, Dao-Xin

    2015-09-01

    We use quantum Monte Carlo simulations to study a dimer-diluted S = 1/2 Heisenberg model on a bilayer square lattice with intralayer interaction J1 and interlayer interaction J2. Below the classical percolation threshold pc, the system has three phases reachable by tuning the interaction ratio g = J2/J1: a Néel ordered phase, a gapless quantum glass phase, and a gapped quantum paramagnetic phase. We present the ground-state phase diagram in the plane of dilution p and interaction ratio g. The quantum glass phase is certified to be of the gapless Mott glass type, having a uniform susceptibility vanishing at zero temperature T and following a stretched exponential form at T > 0; χu exp(-b/Tα) with α < 1. At the phase transition point from Neel ordered to Mott glass, we find that the critical exponents are different from those of the clean system described by the standard O(3) universality class in 2+1 dimensions.

  5. Valence bond distribution and correlation in bipartite Heisenberg antiferromagnets

    NASA Astrophysics Data System (ADS)

    Schwandt, David; Alet, Fabien; Oshikawa, Masaki

    2014-03-01

    Every singlet state of a quantum spin-1/2 system can be decomposed into a linear combination of valence bond basis states. The range of valence bonds within this linear combination as well as the correlations between them can reveal the nature of the singlet state and are key ingredients in variational calculations. In this work, we study the bipartite valence bond distributions and their correlations within the ground state of the Heisenberg antiferromagnet on bipartite lattices. In terms of field theory, this problem can be mapped to correlation functions near a boundary. In dimension d ≥2, a nonlinear σ model analysis reveals that at long distances the probability distribution P (r) of valence bond lengths decays as |r|-d-1 and that valence bonds are uncorrelated. By a bosonization analysis, we also obtain P(r )∝|r|-d-1 in d =1 despite the different mechanism. On the other hand, we find that correlations between valence bonds are important even at large distances in d =1, in stark contrast to d ≥2. The analytical results are confirmed by high-precision quantum Monte Carlo simulations in d =1, 2, and 3. We develop a single-projection loop variant of the valence bond projection algorithm, which is well designed to compute valence bond probabilities and for which we provide algorithmic details.

  6. A quaternionic map for the steady states of the Heisenberg spin-chain

    NASA Astrophysics Data System (ADS)

    Mehta, Mitaxi P.; Dutta, Souvik; Tiwari, Shubhanshu

    2014-01-01

    We show that the steady states of the classical Heisenberg XXX spin-chain in an external magnetic field can be found by iterations of a quaternionic map. A restricted model, e.g., the xy spin-chain is known to have spatially chaotic steady states and the phase space occupied by these chaotic states is known to go through discrete changes as the field strength is varied. The same phenomenon is studied for the xxx spin-chain. It is seen that in this model the phase space volume varies smoothly with the external field.

  7. Fidelity and quantum phase transition for the Heisenberg chain with next-nearest-neighbor interaction.

    PubMed

    Chen, Shu; Wang, Li; Gu, Shi-Jian; Wang, Yupeng

    2007-12-01

    In this paper, we investigate the fidelity for the Heisenberg chain with the next-nearest-neighbor interaction (or the J1-J2 model) and analyze its connections with quantum phase transition. We compute the fidelity between the ground states and find that the phase transition point of the J1-J2 model cannot be well characterized by the ground-state fidelity for finite-size systems. Instead, we introduce and calculate the fidelity between the first excited states. Our results show that the quantum transition can be well characterized by the fidelity of the first excited state even for a small-size system.

  8. An Atomistic Modeling Study of Alloying Element Impurity Element, and Transmutation Products on the cohesion of A Nickel E5 {l_brace}001{r_brace} Twist Grain Boundary

    SciTech Connect

    G.A. Young Jr.; R. Najafabadi; W. Strohmayer; D.G. Baldrey; B. Hamm; J. Harris; J. Sticht; E. Wimmer

    2003-06-16

    Atomistic modeling methods were employed to investigate the effects of impurity elements on the metallurgy, irradiation embrittlement, and environmentally assisted cracking of nickel-base alloys exposed to nuclear environments. Calculations were performed via ab initio atomistic modeling methods to ensure the accuracy and reliability of the results. A Griffith-type fracture criterion was used to quantitatively assess the effect of elements or element pairs on the grain boundary cohesive strength. In order of most embrittling to most strengthening, the elements are ranked as: He, Li, S, H, C, Zr, P, Fe, Mn, Nb, Cr, and B. Helium is strongly embrittling (-2.04 eV/atom lowering of the Griffith energy), phosphorus has little effect on the grain boundary (0.1 eV/atom), and boron offers appreciable strengthening (1.03 eV/atom increase in the Griffith energy). Calculations for pairs of elements (H-Li, H-B, H-C, H-P, and H-S) show little interaction on the grain boundary cohesive energy, so that for the conditions studied, linear superposition of elemental effects is a good approximation. These calculations help explain metallurgical effects (e.g. why boron can strengthen grain boundaries), irradiation embrittlement (e.g. how boron transmutation results in grain boundary embrittlement), as well as how grain boundary impurity elements can affect environmentally assisted cracking (i.e. low temperature crack propagation and stress corrosion cracking) of nickel-base alloys.

  9. Control of impurities in toroidal plasma devices

    DOEpatents

    Ohkawa, Tihiro

    1980-01-01

    A method and apparatus for plasma impurity control in closed flux plasma systems such as Tokamak reactors is disclosed. Local axisymmetrical injection of hydrogen gas is employed to reverse the normally inward flow of impurities into the plasma.

  10. Impurity poloidal asymmetries and plasma rotation in the PDX Tokamak

    NASA Astrophysics Data System (ADS)

    Brau, K.

    Vertical poloidal asymmetries of carbon and oxygen in the PDX Tokamak were monitored under a variety of discharge conditions in circular plasmas. Near the edge of the plasma and in the region beyond the limiter, the asymmetries appear to be caused by local impurity recycling, variations in the length of the emitting region, and effects due to vertical ion drifts. In the case of C V impurities, the sign and magnitude of the asymmetry is in qualitative agreement with the predictions of a quasi-neoclassical fluid model of impurity transport. A two dimensional computer code is used to simulate different models of poloidal asymmetries, including: (1) poloidally asymmetric source function, (2) charge exchange recombination with neutral hydrogen, (3) poloidally asymmetric electron ensity and temperature profiles, (4) poloidally varying anomalous radial diffusion coefficient, and (5) the quasi-neoclassical fluid model.

  11. Interplay of light and heavy impurities in a fusion device

    NASA Astrophysics Data System (ADS)

    Gaja, M.; Tokar, M. Z.

    2017-02-01

    ‘Breathing’ activity observed in the Large Helical Device stellarator is characterized by macro-scale oscillations of diverse plasma parameters such as the radiation losses from heavy (iron) and light (carbon and oxygen) impurities, electron density, temperature and the power absorbed in the plasma from neutral beam. They provide an example of a complex behavior in fusion plasmas triggered by the synergy effects from impurities of different species. A one-dimensional non-stationary model, describing the transport across flux surfaces in the plasma of the main and impurity neutral and charged particles, as well as of the thermal energy with the heat absorption from the neutral beam, radiation of high-Z ions from the plasma core and of low-Z impurities from the edge, is elaborated. The model is numerically realized, by applying the finite volume and ‘progonga’ methods to integrate the system of non-linearly coupled transport equations. The results of simulations presented reproduce qualitatively and essentially quantitatively the observations. The model allows prediction of the plasma and impurity environment conditions under which one has to expect ‘breathing’ oscillations.

  12. Fundamental aspects of metallic impurities and impurity interactions in silicon during device processing

    SciTech Connect

    Graff, K.

    1995-08-01

    A review on the behavior of metallic impurities in silicon can be considerably simplified by a restriction on pure, dislocation-free, monocrystalline silicon. In this case interactions between different impurities and between impurities and grown-in lattice defects can be reduced. This restriction is observed in Chapter 1 for discussing the general behavior of metallic impurities in silicon.

  13. Quantum signatures of breathers in a finite Heisenberg spin chain.

    PubMed

    Djoufack, Z I; Kenfack-Jiotsa, A; Nguenang, J P; Domngang, S

    2010-05-26

    A map of a quantum Heisenberg spin chain into an extended Bose-Hubbard-like Hamiltonian is set up. Within this framework, the spectrum of the corresponding Bose-Hubbard chain, on a periodic one-dimensional lattice containing two, four, and six bosons shows interesting detailed band structures. These fine structures are studied using numerical diagonalization, and nondegenerate and degenerate perturbation theory. We also focus our attention on the effect of the anisotropy and Heisenberg exchange energy on the detailed band structures. The signature of the quantum breather is also set up by the square of the amplitudes of the corresponding eigenvectors in real space.

  14. Entanglement in quantum impurity problems is nonperturbative

    NASA Astrophysics Data System (ADS)

    Saleur, H.; Schmitteckert, P.; Vasseur, R.

    2013-08-01

    We study the entanglement entropy of a region of length 2L with the remainder of an infinite one-dimensional gapless quantum system in the case where the region is centered on a quantum impurity. The coupling to this impurity is not scale invariant, and the physics involves a crossover between weak- and strong-coupling regimes. While the impurity contribution to the entanglement has been computed numerically in the past, little is known analytically about it, since in particular the methods of conformal invariance cannot be applied because of the presence of a crossover length. We show in this paper that the small coupling expansion of the entanglement entropy in this problem is quite generally plagued by strong infrared divergences, implying a nonperturbative dependence on the coupling. The large coupling expansion turns out to be better behaved, thanks to powerful results from the boundary CFT formulation and, in some cases, the underlying integrability of the problem. However, it is clear that this expansion does not capture well the crossover physics. In the integrable case—which includes problems such as an XXZ chain with a modified link, the interacting resonant level model or the anisotropic Kondo model—a nonperturbative approach is in principle possible using form factors. We adapt in this paper the ideas of Cardy [J. Stat. Phys.JSTPBS0022-471510.1007/s10955-007-9422-x 130, 129 (2008)] and Castro-Alvaredo and Doyon [J. Stat. Phys.JSTPBS0022-471510.1007/s10955-008-9664-2 134, 105 (2009)] to the gapless case and show that, in the rather simple case of the resonant level model, and after some additional renormalizations, the form-factors approach yields remarkably accurate results for the entanglement all the way from short to large distances. This is confirmed by detailed comparison with numerical simulations. Both our form factor and numerical results are compatible with a nonperturbative form at short distance.

  15. Interactions between impurities and breather-pairs in a nonlinear lattice

    NASA Astrophysics Data System (ADS)

    Lin, Han; Chen, Weizhong; Lu, Lei; Wei, Rongjue

    2003-09-01

    Based on the Frenkel-Kontorova (FK) model with a δ-impurity, this Letter investigates the interactions between impurities and breather-pairs in a nonlinear pendulum chain driven by a vertical vibration. The numerical results show that a long impurity in pendulum length can absorb more energy into the chain and upgrade the energy level of the breather-pair, when the driving frequency is slight lower than that of parametric resonance of the perfect pendulums, while a short one plays a counteractive role. As the chain is driven at a higher frequency, the effect of impurities turns reverse, which shows a clear symmetry and equivalency between long and short impurities. The main results including the effect and the symmetry of impurities generalize the conclusion on the single breather to the breather-pair.

  16. Geometrically frustrated Cairo pentagonal lattice stripe with Ising and Heisenberg exchange interactions

    NASA Astrophysics Data System (ADS)

    Rodrigues, F. C.; de Souza, S. M.; Rojas, Onofre

    2017-04-01

    Motivated by the recent discoveries of some compounds such as the Bi2Fe4O9 which crystallizes in an orthorhombic crystal structure with the Fe3+ ions, and iron-based oxyfluoride Bi4Fe5O13 F compounds following the pattern of Cairo pentagonal structure, among some other compounds. We propose a model for one stripe of the Cairo pentagonal Ising-Heisenberg lattice, one of the edges of a pentagon is different, and this edge will be associated with a Heisenberg exchange interaction, while the Ising exchange interactions will associate the other edges. We study the phase transition at zero temperature, illustrating five phases: a ferromagnetic phase (FM), a dimer antiferromagnetic (DAF), a plaquette antiferromagnetic (PAF), a typical antiferromagnetic (AFM) and a peculiar frustrated phase (FRU) where two types of frustrated states with the same energy coexist. To obtain the partition function of this model, we use the transfer matrix approach and following the eight vertex model notation. Using this result we discuss the specific heat, internal energy and entropy as a function of the temperature, and we can observe some unexpected behavior in the low-temperature limit, such as anomalous double peak in specific heat due to the existence of three phase (FRU, PAF(AFM) and FM) transitions occurring in a close region to each other. Consequently, the low-lying energy thermal excitation generates this double anomalous peak, and we also discuss the internal energy at the low temperature limit, where this double peak curve occurs. Some properties of our result were compared with two dimensional Cairo pentagonal lattices, as well as orthogonal dimer plaquette Ising-Heisenberg chain.

  17. Observation of impurity accumulation and concurrent impurity influx in PBX

    SciTech Connect

    Sesnic, S.S.; Fonck, R.J.; Ida, K.; Bol, K.; Couture, P.; Gammel, G.; Kaita, R.; Kaye, S.; Kugel, H.; LeBlanc, B.

    1986-07-01

    Impurity studies in L- and H-mode discharges in PBX have shown that both types of discharges can evolve into either an impurity accumulative or nonaccumulative case. In a typical accumulative discharge, Zeff peaks in the center to values of about 5. The central metallic densities can be high, n/sub met//n/sub e/ approx. = 0.01, resulting in central radiated power densities in excess of 1 W/cm/sup 3/, consistent with bolometric estimates. The radial profiles of metals obtained independently from the line radiation in the soft x-ray and the VUV regions are very peaked. Concurrent with the peaking, an increase in the impurity influx coming from the edge of the plasma is observed. At the beginning of the accumulation phase the inward particle flux for titanium has values of 6 x 10/sup 10/ and 10 x 10/sup 10/ particles/cm/sup 2/s at minor radii of 6 and 17 cm. At the end of the accumulation phase, this particle flux is strongly increased to values of 3 x 10/sup 12/ and 1 x 10/sup 12/ particles/cm/sup 2/s. This increased flux is mainly due to influx from the edge of the plasma and to a lesser extent due to increased convective transport. Using the measured particle flux, an estimate of the diffusion coefficient D and the convective velocity v is obtained.

  18. Robustness against non-magnetic impurities in topological superconductors

    NASA Astrophysics Data System (ADS)

    Nagai, Y.; Ota, Y.; Machida, M.

    2014-12-01

    We study the robustness against non-magnetic impurities in a three-dimensional topological superconductor, focusing on an effective model (massive Dirac Bogoliubov-de Gennes (BdG) Hamiltonian with s-wave on-site pairing) of CuxBi2Se3 with the parameter set determined by the first-principles calculation. With the use of the self-consistent T- matrix approximation for impurity scattering, we discuss the impurity-concentration dependence of the zero-energy density of states. We show that a single material variable, measuring relativistic effects in the Dirac-BdG Hamiltonian, well characterizes the numerical results. In the nonrelativistic limit, the odd-parity fully-gapped topological superconductivity is fragile against non-magnetic impurities, since this superconductivity can be mapped onto the p-wave superconductivity. On the other hand, in the ultrarelativistic limit, the superconductivity is robust against the non-magnetic impurities, since the effective model has the s-wave superconductivity. We derive the effective Hamiltonian in the both limit.

  19. Scaling of Tripartite Entanglement at Impurity Quantum Phase Transitions

    NASA Astrophysics Data System (ADS)

    Bayat, Abolfazl

    2017-01-01

    The emergence of a diverging length scale in many-body systems at a quantum phase transition implies that total entanglement has to reach its maximum there. In order to fully characterize this, one has to consider multipartite entanglement as, for instance, bipartite entanglement between individual particles fails to signal this effect. However, quantification of multipartite entanglement is very hard, and detecting it may not be possible due to the lack of accessibility to all individual particles. For these reasons it will be more sensible to partition the system into relevant subsystems, each containing a few to many spins, and study entanglement between those constituents as a coarse-grain picture of multipartite entanglement between individual particles. In impurity systems, famously exemplified by two-impurity and two-channel Kondo models, it is natural to divide the system into three parts, namely, impurities and the left and right bulks. By exploiting two tripartite entanglement measures, based on negativity, we show that at impurity quantum phase transitions the tripartite entanglement diverges and shows scaling behavior. While the critical exponents are different for each tripartite entanglement measure, they both provide very similar critical exponents for the two-impurity and the two-channel Kondo models, suggesting that they belong to the same universality class.

  20. Controlling dynamical thermal transport of biased bilayer graphene by impurity atoms

    NASA Astrophysics Data System (ADS)

    Rezania, Hamed; Yarmohammadi, Mohsen

    2016-07-01

    We address the dynamical thermal conductivity of biased bilayer graphene doped with acceptor impurity atoms for AA-stacking in the context of tight binding model Hamiltonian. The effect of scattering by dilute charged impurities is discussed in terms of the self-consistent Born approximation. Green's function approach has been exploited to find the behavior of thermal conductivity of bilayer graphene within the linear response theory. We have found the frequency dependence of thermal conductivity for different values of concentration and scattering strength of dopant impurity. Also the dependence of thermal conductivity on the impurity concentration and bias voltage has been investigated in details.

  1. Orbital driven impurity spin effect on the magnetic order of quasi-3D cupric oxide

    NASA Astrophysics Data System (ADS)

    Ganga, B. G.; Santhosh, P. N.; Nanda, B. R. K.

    2017-04-01

    Density functional calculations are performed to study the magnetic order of the severely distorted square planar cupric oxide (CuO) and local spin disorder in it in the presence of the transition metal impurities M (=Cr, Mn, Fe, Co and Ni). The distortion in the crystal structure, arisen to reduce the band energy by minimizing the covalent interaction, creates two crisscrossing zigzag spin-1/2 chains. From the spin dimer analysis we find that while the spin chain along ≤ft[1 0 \\bar{1}\\right] has strong Heisenberg type antiferromagnetic coupling (J ~ 127 meV), along ≤ft[1 0 1\\right] it exhibits weak, but robust, ferromagnetic coupling (J ~ 9 meV) mediated by reminiscent p-d covalent interactions. The impurity effect on the magnetic ordering is independent of M and purely orbital driven. If the given spin-state of M is such that the {{d}{{x2}-{{y}2}}} orbital is spin-polarized, then the original long-range ordering is maintained. However, if {{d}{{x2}-{{y}2}}} orbital is unoccupied, the absence of corresponding covalent interaction breaks the weak ferromagnetic coupling and a spin-flip takes place at the impurity site leading to breakdown of the long range magnetic ordering.

  2. Orbital driven impurity spin effect on the magnetic order of quasi-3D cupric oxide.

    PubMed

    Ganga, B G; Santhosh, P N; Nanda, B R K

    2017-04-20

    Density functional calculations are performed to study the magnetic order of the severely distorted square planar cupric oxide (CuO) and local spin disorder in it in the presence of the transition metal impurities M (=Cr, Mn, Fe, Co and Ni). The distortion in the crystal structure, arisen to reduce the band energy by minimizing the covalent interaction, creates two crisscrossing zigzag spin-1/2 chains. From the spin dimer analysis we find that while the spin chain along [Formula: see text] has strong Heisenberg type antiferromagnetic coupling (J ~ 127 meV), along [Formula: see text] it exhibits weak, but robust, ferromagnetic coupling (J ~ 9 meV) mediated by reminiscent p-d covalent interactions. The impurity effect on the magnetic ordering is independent of M and purely orbital driven. If the given spin-state of M is such that the [Formula: see text] orbital is spin-polarized, then the original long-range ordering is maintained. However, if [Formula: see text] orbital is unoccupied, the absence of corresponding covalent interaction breaks the weak ferromagnetic coupling and a spin-flip takes place at the impurity site leading to breakdown of the long range magnetic ordering.

  3. The Effects of Impurities on Protein Crystal Growth and Nucleation: A Preliminary Study

    NASA Technical Reports Server (NTRS)

    Schall, Constance A.

    1998-01-01

    Kubota and Mullin (1995) devised a simple model to account for the effects of impurities on crystal growth of small inorganic and organic molecules in aqueous solutions. Experimentally, the relative step velocity and crystal growth of these molecules asymptotically approach zero or non-zero values with increasing concentrations of impurities. Alternatively, the step velocity and crystal growth can linearly approach zero as the impurity concentration increases. The Kubota-Mullin model assumes that the impurity exhibits Langmuirian adsorption onto the crystal surface. Decreases in step velocities and subsequent growth rates are related to the fractional coverage (theta) of the crystal surface by adsorbed impurities; theta = Kx / (I +Kx), x = mole fraction of impurity in solution. In the presence of impurities, the relative step velocity, V/Vo, and the relative growth rate of a crystal face, G/Go, are proposed to conform to the following equations: V/Vo approx. = G/Go = 1 - (alpha)(theta). The adsorption of impurity is assumed to be rapid and in quasi-equilibrium with the crystal surface sites available. When the value of alpha, an effectiveness factor, is one the growth will asymptotically approach zero with increasing concentrations of impurity. At values less than one, growth approaches a non-zero value asymptotically. When alpha is much greater than one, there will be a linear relationship between impurity concentration and growth rates. Kubota and Mullin expect alpha to decrease with increasing supersaturation and shrinking size of a two dimensional nucleus. It is expected that impurity effects on protein crystal growth will exhibit behavior similar to that of impurities in small molecule growth. A number of proteins were added to purified chicken egg white lysozyme, the effect on crystal nucleation and growth assessed.

  4. Impact of diffusion limited aggregates of impurities on nematic ordering

    NASA Astrophysics Data System (ADS)

    Harkai, S.; Ambrožič, M.; Kralj, S.

    2017-02-01

    We study the impact of random bond-type disorder on two-dimensional (2D) orientational ordering of nematic liquid crystal (LC) configurations. The lattice Lebwohl-Lasher pseudospin model is used to model orientational ordering perturbed by frozen-in rod-like impurities of concentration p exhibiting the isotropic orientational probability distribution. The impurities are either (i) randomly spatially distributed or (ii) form diffusion limited aggregation (DLA)-type patterns characterized by the fractal dimensions df, where we consider cases df ∼ 1.7 and df ∼ 1.9. The degree of orientational ordering is quantified in terms of the orientational pair correlation function G(r) . Simulations reveal that the DLA pattern imposed disorder has a significantly weaker impact for a given concentration of impurities. Furthermore, if samples are quenched from the isotropic LC phase, then the fractal dimension is relatively strongly imprinted on quantitative characteristics of G(r) .

  5. New Universality Class in Spin-One-Half Fibonacci Heisenberg Chains

    NASA Astrophysics Data System (ADS)

    Hida, Kazuo

    2004-07-01

    Low energy properties of the S=1/2 antiferromagnetic Heisenberg chains with Fibonacci exchange modulation are studied using the real space renormalization group method for strong exchange modulation. Using the analytical solution of the recursion equation, the true asymptotic behavoir is revealed, which was veiled by the finite size effect in the previous numerical works. It is found that the ground state of this model belongs to a new universality class with a logarithmically divergent dynamical exponent which is neither like Fibonacci XY chains nor like XY chains with relevant aperiodicity.

  6. Néel temperature of quasi-low-dimensional Heisenberg antiferromagnets.

    PubMed

    Yasuda, C; Todo, S; Hukushima, K; Alet, F; Keller, M; Troyer, M; Takayama, H

    2005-06-03

    The Néel temperature T(N) of quasi-one- and quasi-two-dimensional antiferromagnetic Heisenberg models on a cubic lattice is calculated by Monte Carlo simulations as a function of interchain (interlayer) to intrachain (intralayer) coupling J(')/J down to J(')/J approximately = 10(-3). We find that T(N) obeys a modified random-phase approximationlike relation for small J(')/J with an effective universal renormalized coordination number, independent of the size of the spin. Empirical formulas describing T(N) for a wide range of J(') and useful for the analysis of experimental measurements are presented.

  7. Spin-Lattice-Coupled Order in Heisenberg Antiferromagnets on the Pyrochlore Lattice.

    PubMed

    Aoyama, Kazushi; Kawamura, Hikaru

    2016-06-24

    Effects of local lattice distortions on the spin ordering are investigated for the antiferromagnetic classical Heisenberg model on the pyrochlore lattice. It is found by Monte Carlo simulations that the spin-lattice coupling (SLC) originating from site phonons induces a first-order transition into two different types of collinear magnetic ordered states. The state realized at the stronger SLC is cubic symmetric characterized by the magnetic (1/2,1/2,1/2) Bragg peaks, while that at the weaker SLC is tetragonal symmetric characterized by the (1,1,0) ones, each accompanied by the commensurate local lattice distortions. Experimental implications to chromium spinels are discussed.

  8. Spin-Lattice-Coupled Order in Heisenberg Antiferromagnets on the Pyrochlore Lattice

    NASA Astrophysics Data System (ADS)

    Aoyama, Kazushi; Kawamura, Hikaru

    2016-06-01

    Effects of local lattice distortions on the spin ordering are investigated for the antiferromagnetic classical Heisenberg model on the pyrochlore lattice. It is found by Monte Carlo simulations that the spin-lattice coupling (SLC) originating from site phonons induces a first-order transition into two different types of collinear magnetic ordered states. The state realized at the stronger SLC is cubic symmetric characterized by the magnetic (1/2 ,1/2 ,1/2 ) Bragg peaks, while that at the weaker SLC is tetragonal symmetric characterized by the (1,1,0) ones, each accompanied by the commensurate local lattice distortions. Experimental implications to chromium spinels are discussed.

  9. New universality class in spin-one-half Fibonacci Heisenberg chains.

    PubMed

    Hida, Kazuo

    2004-07-16

    Low energy properties of the S=1/2 antiferromagnetic Heisenberg chains with Fibonacci exchange modulation are studied using the real space renormalization group method for strong exchange modulation. Using the analytical solution of the recursion equation, the true asymptotic behavoir is revealed, which was veiled by the finite size effect in the previous numerical works. It is found that the ground state of this model belongs to a new universality class with a logarithmically divergent dynamical exponent which is neither like Fibonacci XY chains nor like XY chains with relevant aperiodicity.

  10. Double-well atom trap for fluorescence detection at the Heisenberg limit

    NASA Astrophysics Data System (ADS)

    Stroescu, Ion; Hume, David B.; Oberthaler, Markus K.

    2015-01-01

    We experimentally demonstrate an atom number detector capable of simultaneous detection of two mesoscopic ensembles with single-atom resolution. Such a sensitivity is a prerequisite for quantum metrology at a precision approaching the Heisenberg limit. Our system is based on fluorescence detection of atoms in a hybrid trap in which a dipole barrier divides a magneto-optical trap into two separated wells. We introduce a noise model describing the various sources contributing to the measurement error and report a limit of up to 500 atoms for single-atom resolution in the atom number difference.

  11. Impurity diffusion in transition-metal oxides

    SciTech Connect

    Peterson, N.L.

    1982-06-01

    Intrinsic tracer impurity diffusion measurements in ceramic oxides have been primarily confined to CoO, NiO, and Fe/sub 3/O/sub 4/. Tracer impurity diffusion in these materials and TiO/sub 2/, together with measurements of the effect of impurities on tracer diffusion (Co in NiO and Cr in CoO), are reviewed and discussed in terms of impurity-defect interactions and mechanisms of diffusion. Divalent impurities in divalent solvents seem to have a weak interaction with vacancies whereas trivalent impurities in divalent solvents strongly influence the vacancy concentrations and significantly reduce solvent jump frequencies near a trivalent impurity. Impurities with small ionic radii diffuse more slowly with a larger activation energy than impurities with larger ionic radii for all systems considered in this review. Cobalt ions (a moderate size impurity) diffuse rapidly along the open channels parallel to the c-axis in TiO/sub 2/ whereas chromium ions (a smaller-sized impurity) do not. 60 references, 11 figures.

  12. Gaseous trace impurity analyzer and method

    DOEpatents

    Edwards, Jr., David; Schneider, William

    1980-01-01

    Simple apparatus for analyzing trace impurities in a gas, such as helium or hydrogen, comprises means for drawing a measured volume of the gas as sample into a heated zone. A segregable portion of the zone is then chilled to condense trace impurities in the gas in the chilled portion. The gas sample is evacuated from the heated zone including the chilled portion. Finally, the chilled portion is warmed to vaporize the condensed impurities in the order of their boiling points. As the temperature of the chilled portion rises, pressure will develop in the evacuated, heated zone by the vaporization of an impurity. The temperature at which the pressure increase occurs identifies that impurity and the pressure increase attained until the vaporization of the next impurity causes a further pressure increase is a measure of the quantity of the preceding impurity.

  13. Self-pumping impurity control

    DOEpatents

    Brooks, J.N.; Mattas, R.F.

    1983-12-21

    It is an object of the present invention to provide an apparatus for removing impurities from the plasma in a fusion reactor without an external vacuum pumping system. It is also an object of the present invention to provide an apparatus for removing the helium ash from a fusion reactor. It is another object of the present invention to provide an apparatus which removes helium ash and minimizes tritium recycling and inventory.

  14. Strong anisotropy within a Heisenberg model in the Jeff=12 insulating state of Sr2Ir0.8Ru0.2O4

    SciTech Connect

    Calder, Stuart A.; Kim, J. W.; Taylor, Alice E.; Upton, M. H.; Casa, D.; Cao, Guixin; Mandrus, D.; Lumsden, Mark D.; Christianson, Andrew D.

    2016-12-28

    The dispersive magnetic excitations in Sr2IrO4 have previously been well described within an isospin-1/2 Heisenberg model on a square lattice that revealed parallels with La2CuO4. In this paper, we investigate the inelastic spectra of Sr2Ir0.8Ru0.2O4 with resonant inelastic x-ray scattering (RIXS) at the Ir L3 edge. The results are well described using linear spin-wave theory within a similar Heisenberg model applicable to Sr2IrO4; however, the disorder induced by the substitution of 20% Ir4+ ions for Ru4+ removes longer range exchange interactions. A large spin gap (40 meV) is measured indicating strong anisotropy from spin-orbit coupling that is manifest due to the altered magnetic structure in Sr2Ir0.8Ru0.2O4 with c-axis aligned moments compared to the basal plane moments in the parent. Finally, collectively the results indicate the robustness of a Heisenberg model description even when the magnetic structure is altered and the Jeff = 1/2 moments are diluted.

  15. Color ice states, weathervane modes, and order by disorder in the bilinear-biquadratic pyrochlore Heisenberg antiferromagnet

    NASA Astrophysics Data System (ADS)

    Wan, Yuan; Gingras, Michel J. P.

    2016-11-01

    We study the pyrochlore Heisenberg antiferromagnet with additional positive biquadratic interaction in the semiclassical limit. The classical ground-state manifold of the model contains an extensively large family of noncoplanar spin states known as "color ice states." Starting from a color ice state, a subset of spins may rotate collectively at no energy cost. Such excitation may be viewed in this three-dimensional system as a "membranelike" analog of the well-known weathervane modes in the classical kagome Heisenberg antiferromagnet. We investigate the weathervane modes in detail and elucidate their physical properties. Furthermore, we study the order by disorder phenomenon in this model, focusing on the role of harmonic fluctuations. Our computationally limited phase space search suggests that quantum fluctuations select three different states as the magnitude of the biquadratic interaction increases relative to the bilinear interaction, implying a sequence of phase transitions solely driven by fluctuations.

  16. Heisenberg uncertainty principles for an oscillatory integral operator

    NASA Astrophysics Data System (ADS)

    Castro, L. P.; Guerra, R. C.; Tuan, N. M.

    2017-01-01

    The main aim of this work is to obtain Heisenberg uncertainty principles for a specific oscillatory integral operator which representatively exhibits different parameters on their sine and cosine phase components. Additionally, invertibility theorems, Parseval type identities and Plancherel type theorems are also obtained.

  17. Magnetic excitation spectra of strongly correlated quasi-one-dimensional systems: Heisenberg versus Hubbard-like behavior

    NASA Astrophysics Data System (ADS)

    Nocera, A.; Patel, N. D.; Fernandez-Baca, J.; Dagotto, E.; Alvarez, G.

    2016-11-01

    We study the effects of charge degrees of freedom on the spin excitation dynamics in quasi-one-dimensional magnetic materials. Using the density matrix renormalization group method, we calculate the dynamical spin structure factor of the Hubbard model at half electronic filling on a chain and on a ladder geometry, and compare the results with those obtained using the Heisenberg model, where charge degrees of freedom are considered frozen. For both chains and two-leg ladders, we find that the Hubbard model spectrum qualitatively resembles the Heisenberg spectrum—with low-energy peaks resembling spinonic excitations—already at intermediate on-site repulsion as small as U /t ˜2 -3 , although ratios of peak intensities at different momenta continue evolving with increasing U /t converging only slowly to the Heisenberg limit. We discuss the implications of these results for neutron scattering experiments and we propose criteria to establish the values of U /t of quasi-one-dimensional systems described by one-orbital Hubbard models from experimental information.

  18. Magnetic excitation spectra of strongly correlated quasi-one-dimensional systems: Heisenberg versus Hubbard-like behavior

    DOE PAGES

    Nocera, Alberto; Patel, Niravkumar D.; Fernandez-Baca, Jaime A.; ...

    2016-11-28

    In this paper, we study the effects of charge degrees of freedom on the spin excitation dynamics in quasi-one-dimensional magnetic materials. Using the density matrix renormalization group method, we calculate the dynamical spin structure factor of the Hubbard model at half electronic filling on a chain and on a ladder geometry, and compare the results with those obtained using the Heisenberg model, where charge degrees of freedom are considered frozen. For both chains and two-leg ladders, we find that the Hubbard model spectrum qualitatively resembles the Heisenberg spectrum—with low-energy peaks resembling spinonic excitations—already at intermediate on-site repulsion as small asmore » U/t ~ 2–3, although ratios of peak intensities at different momenta continue evolving with increasing U/t converging only slowly to the Heisenberg limit. Finally, we discuss the implications of these results for neutron scattering experiments and we propose criteria to establish the values of U/t of quasi-one-dimensional systems described by one-orbital Hubbard models from experimental information.« less

  19. Magnetic excitation spectra of strongly correlated quasi-one-dimensional systems: Heisenberg versus Hubbard-like behavior

    SciTech Connect

    Nocera, Alberto; Patel, Niravkumar D.; Fernandez-Baca, Jaime A.; Dagotto, Elbio R.; Alvarez, Gonzalo

    2016-11-28

    In this paper, we study the effects of charge degrees of freedom on the spin excitation dynamics in quasi-one-dimensional magnetic materials. Using the density matrix renormalization group method, we calculate the dynamical spin structure factor of the Hubbard model at half electronic filling on a chain and on a ladder geometry, and compare the results with those obtained using the Heisenberg model, where charge degrees of freedom are considered frozen. For both chains and two-leg ladders, we find that the Hubbard model spectrum qualitatively resembles the Heisenberg spectrum—with low-energy peaks resembling spinonic excitations—already at intermediate on-site repulsion as small as U/t ~ 2–3, although ratios of peak intensities at different momenta continue evolving with increasing U/t converging only slowly to the Heisenberg limit. Finally, we discuss the implications of these results for neutron scattering experiments and we propose criteria to establish the values of U/t of quasi-one-dimensional systems described by one-orbital Hubbard models from experimental information.

  20. EFFECT OF FUEL IMPURITIES ON FUEL CELL PERFORMANCE AND DURABILITY

    SciTech Connect

    Colon-Mercado, H.

    2010-09-28

    A fuel cell is an electrochemical energy conversion device that produces electricity during the combination of hydrogen and oxygen to produce water. Proton exchange membranes fuel cells are favored for portable applications as well as stationary ones due to their high power density, low operating temperature, and low corrosion of components. In real life operation, the use of pure fuel and oxidant gases results in an impractical system. A more realistic and cost efficient approach is the use of air as an oxidant gas and hydrogen from hydrogen carriers (i.e., ammonia, hydrocarbons, hydrides). However, trace impurities arising from different hydrogen sources and production increases the degradation of the fuel cell. These impurities include carbon monoxide, ammonia, sulfur, hydrocarbons, and halogen compounds. The International Organization for Standardization (ISO) has set maximum limits for trace impurities in the hydrogen stream; however fuel cell data is needed to validate the assumption that at those levels the impurities will cause no degradation. This report summarizes the effect of selected contaminants tested at SRNL at ISO levels. Runs at ISO proposed concentration levels show that model hydrocarbon compound such as tetrahydrofuran can cause serious degradation. However, the degradation is only temporary as when the impurity is removed from the hydrogen stream the performance completely recovers. Other molecules at the ISO concentration levels such as ammonia don't show effects on the fuel cell performance. On the other hand carbon monoxide and perchloroethylene shows major degradation and the system can only be recovered by following recovery procedures.

  1. Charge dependence of neoclassical and turbulent transport of light impurities on MAST

    NASA Astrophysics Data System (ADS)

    Henderson, S. S.; Garzotti, L.; Casson, F. J.; Dickinson, D.; O'Mullane, M.; Patel, A.; Roach, C. M.; Summers, H. P.; Tanabe, H.; Valovič, M.; the MAST Team

    2015-09-01

    Carbon and nitrogen impurity transport coefficients are determined from gas puff experiments carried out during repeat L-mode discharges on the Mega-Amp Spherical Tokamak (MAST) and compared against a previous analysis of helium impurity transport on MAST. The impurity density profiles are measured on the low-field side of the plasma, therefore this paper focuses on light impurities where the impact of poloidal asymmetries on impurity transport is predicted to be negligible. A weak screening of carbon and nitrogen is found in the plasma core, whereas the helium density profile is peaked over the entire plasma radius. Both carbon and nitrogen experience a diffusivity of the order of 10 m2s-1 and a strong inward convective velocity of ˜40 m s-1 near the plasma edge, and a region of outward convective velocity at mid-radius. The measured impurity transport coefficients are consistent with neoclassical Banana-Plateau predictions within ρ ≤slant 0.4 . Quasi-linear gyrokinetic predictions of the carbon and helium particle flux at two flux surfaces, ρ =0.6 and ρ =0.7 , suggest that trapped electron modes are responsible for the anomalous impurity transport observed in the outer regions of the plasma. The model, combining neoclassical transport with quasi-linear turbulence, is shown to provide reasonable estimates of the impurity transport coefficients and the impurity charge dependence.

  2. Excitation spectra of generalized antiferromagnetic Heisenberg spin chains (abstract)

    NASA Astrophysics Data System (ADS)

    Parkinson, J. B.; Bonner, J. C.

    1988-04-01

    We compare the excitation spectra in the presence of a magnetic field of a number of integrable (exactly solvable) and nonintegrable quantum spin chains of various spin value s. The archetypal Bethe-ansatz integrable model is the s= 1/2 Heisenberg antiferromagnet (HB AFM). The excitation spectra are characterized by a soft mode which tracks across the Brillouin zone as the field increases to its saturation value. A class of Bethe-ansatz integrable models with SU(2) symmetry and the general spin s display excitation spectra qualitatively similar to the spin- 1/2 model above, for all s. A second class of Bethe-ansatz integrable models has SU(n) symmetry, where n=2s+1. Like the SU(2) integrable chains, these models have gapless excitation spectra, but the basic Brillouin zone changes from k=±2π/(2s+1)a. Studies show that periodicity of the SU(3) member of the class changes (increases) as the field increases to saturation. For both classes of integrable models, there is a single type of excitation pattern which is generically similar for all s. In the case of the other models, on the other hand, numerical studies show that the excitations divide into at least two distinct classes. In the case of the s=1 HB AFM, at high fields (corresponding to SzT=N,N-1, . . .,N/2) the excitations map approximately onto the complete set of excitations for s= 1/2 , whereas at low fields (SzT=N/2,N/2-1,. . .,0) the excitations have notable classical character. In the case of the s=1 model with pure biquadratic exchange, one set of excitations, corresponding to SzT even (SzT=N,N-2,. . .,2,0), again shows an approximate mapping to the complete excitation set for s= 1/2 . The second class of excitations, corresponding to SzT odd, are very different. They are symmetric about k=±π/2a for all SzT, i.e., correspond to a basic Brillouin zone of ±π/2a.

  3. A real-time impurity solver for DMFT

    NASA Astrophysics Data System (ADS)

    Kim, Hyungwon; Aron, Camille; Han, Jong E.; Kotliar, Gabriel

    Dynamical mean-field theory (DMFT) offers a non-perturbative approach to problems with strongly correlated electrons. The method heavily relies on the ability to numerically solve an auxiliary Anderson-type impurity problem. While powerful Matsubara-frequency solvers have been developed over the past two decades to tackle equilibrium situations, the status of real-time impurity solvers that could compete with Matsubara-frequency solvers and be readily generalizable to non-equilibrium situations is still premature. We present a real-time solver which is based on a quantum Master equation description of the dissipative dynamics of the impurity and its exact diagonalization. As a benchmark, we illustrate the strengths of our solver in the context of the equilibrium Mott-insulator transition of the one-band Hubbard model and compare it with iterative perturbation theory (IPT) method. Finally, we discuss its direct application to a nonequilibrium situation.

  4. Orientation-dependent impurity partitioning of colloidal crystals

    NASA Astrophysics Data System (ADS)

    Nozawa, Jun; Uda, Satoshi; Hu, Sumeng; Fujiwara, Kozo; Koizumi, Haruhiko

    2016-04-01

    Impurity partitioning during colloidal crystallization was investigated for grains with different orientations. Particles of various sizes were doped as impurities during the growth of colloidal polycrystals. The effective partition coefficient, keff, which is the impurity concentration in the solid (CS) divided by that in initial solution (CL), was measured for grains oriented in the [111] and [100] directions normal to the growth direction. The [111]-oriented grains were found to have a larger keff than [100]-oriented grains. This was analyzed by using the Thurmond and Struthers model. Though both [111]- and [100]-oriented grains were face centered cubic (fcc) structures, within several layers of crystals, the volume fraction of [111]-oriented grains was larger than that of [100]-oriented grains, yielding a larger driving force for nucleation, ΔGTr, and thus a larger equilibrium partition coefficient, k0, for [111]-oriented grains.

  5. Formation and Stability of Impurity "snakes" in Tokamak Plasmas

    SciTech Connect

    L. Delgado-Aparicio, et. al.

    2013-01-28

    New observations of the formation and dynamics of long-lived impurity-induced helical "snake" modes in tokamak plasmas have recently been carried-out on Alcator C-Mod. The snakes form as an asymmetry in the impurity ion density that undergoes a seamless transition from a small helically displaced density to a large crescent-shaped helical structure inside q < 1, with a regularly sawtoothing core. The observations show that the conditions for the formation and persistence of a snake cannot be explained by plasma pressure alone. Instead, many features arise naturally from nonlinear interactions in a 3D MHD model that separately evolves the plasma density and temperature

  6. Spin structure factors of Heisenberg spin chain in the presence of anisotropy and magnetic field

    NASA Astrophysics Data System (ADS)

    Rezania, H.

    2017-02-01

    We have theoretically studied the spin structure factors of spin chain in the presence of longitudinal field and transverse anisotropy. The possible effects of easy axis magnetization are investigated in terms of anisotropy in the Heisenberg interactions. This anisotropy is considered for exchange coupling constants perpendicular to magnetic field direction. The original spin model hamiltonian is mapped to a bosonic model via a hard core bosonic transformation where an infinite hard core repulsion is imposed to constrain one boson occupation per site. Using Green's function approach, the energy spectrum of quasiparticle excitation has been obtained. The spectrum of the bosonic gas has been implemented in order to obtain two particle propagator which corresponds to spin structure factor of original Heisenberg chain model Hamiltonian. The results show the position of peak in the longitudinal structure factor at fixed value for anisotropy moves to higher frequency with magnetic field. Also the intensity of dynamical structure factor decreases with magnetic field. A small dependence of longitudinal dynamical spin structure factor on the anisotropy is observed for fixed value of magnetic field. Our results show longitudinal static structure factor is found to be monotonically increasing with magnetic field due to increase of spins aligning along magnetic field. Furthermore the dispersion behaviors of static longitudinal and transverse structure factors for different magnetic fields and anisotropy parameters are addressed.

  7. Impurity Role In Mechanically Induced Defects

    SciTech Connect

    Howell, R.H.; Asoka-Kumar, P.; Hartley, J.; Sterne, P.

    2000-02-25

    An improved understanding of dislocation dynamics and interactions is an outstanding problem in the multi scale modeling of materials properties, and is the current focus of major theoretical efforts world wide. We have developed experimental and theoretical tools that will enable us to measure and calculate quantities defined by the defect structure. Unique to the measurements is a new spectroscopy that determines the detailed elemental composition at the defect site. The measurements are based on positron annihilation spectroscopy performed with a 3 MeV positron beam [1]. Positron annihilation spectroscopy is highly sensitive to dislocations and associated defects and can provide unique elements of the defect size and structure. Performing this spectroscopy with a highly penetrating positron beam enables flexibility in sample handling. Experiments on fatigued and stressed samples have been done and in situ measurement capabilities have been developed. We have recently performed significant upgrades to the accelerator operation and novel new experiments have been performed [2-4] To relate the spectrographic results and the detailed structure of a defect requires detailed calculations. Measurements are coupled with calculated results based on a description of positions of atoms at the defect. This gives an atomistic view of dislocations and associated defects including impurity interactions. Our ability to probe impurity interactions is a unique contribution to defect understanding not easily addressed by other atomistic spectroscopies.

  8. Impurity pellet injection experiments at TFTR

    SciTech Connect

    Marmar, E.S.

    1992-01-01

    Impurity (Li and C) pellet injection experiments on TFTR have produced a number of new and significant results. (1) We observe reproducible improvements of TFTR supershots after wall-conditioning by Li pellet injection ( lithiumization'). (2) We have made accurate measurements of the pitch angle profiles of the internal magnetic field using two novel techniques. The first measures the internal field pitch from the polarization angles of Li[sup +] line emission from the pellet ablation cloud, while the second measures the pitch angle profiles by observing the tilt of the cigar-shaped Li[sup +] emission region of the ablation cloud. (3) Extensive measurements of impurity pellet penetration into plasmas with central temperatures ranging from [approximately]0.3 to [approximately]7 keV have been made and compared with available theoretical models. Other aspects of pellet cloud physics have been investigated. (4) Using pellets as a well defined perturbation has allowed study of transport phenomena. In the case of small pellet perturbations, the characteristics of the background plasmas are probed, while with large pellets, pellet induced effects are clearly observed. These main results are discussed in more detail in this paper.

  9. Thermal entanglement and teleportation in a two-qubit Heisenberg chain with Dzyaloshinski-Moriya anisotropic antisymmetric interaction

    SciTech Connect

    Zhang, Guo-Feng

    2007-03-15

    Thermal entanglement of a two-qubit Heisenberg chain in the presence of the Dzyaloshinski-Moriya (DM) anisotropic antisymmetric interaction and entanglement teleportation when using two independent Heisenberg chains as the quantum channel are investigated. It is found that the DM interaction can excite entanglement and teleportation fidelity. The output entanglement increases linearly with increasing value of the input; its dependences on the temperature, DM interaction, and spin coupling constant are given in detail. Entanglement teleportation will be better realized via an antiferromagnetic spin chain when the DM interaction is turned off and the temperature is low. However, the introduction of the DM interaction can cause the ferromagnetic spin chain to be a better quantum channel for teleportation. A minimal entanglement of the thermal state in the model is needed to realize the entanglement teleportation regardless of whether the spin chains are antiferromagnetic or ferromagnetic.

  10. Properties of the random-singlet phase: From the disordered Heisenberg chain to an amorphous valence-bond solid

    NASA Astrophysics Data System (ADS)

    Shu, Yu-Rong; Yao, Dao-Xin; Ke, Chih-Wei; Lin, Yu-Cheng; Sandvik, Anders W.

    2016-11-01

    We use a strong-disorder renormalization group (SDRG) method and ground-state quantum Monte Carlo (QMC) simulations to study S =1 /2 spin chains with random couplings, calculating disorder-averaged spin and dimer correlations. The QMC simulations demonstrate logarithmic corrections to the power-law decaying correlations obtained with the SDRG scheme. The same asymptotic forms apply both for systems with standard Heisenberg exchange and for certain multispin couplings leading to spontaneous dimerization in the clean system. We show that the logarithmic corrections arise in the valence-bond (singlet pair) basis from a contribution that cannot be generated by the SDRG scheme. In the model with multispin couplings, where the clean system dimerizes spontaneously, random singlets form between spinons localized at domain walls in the presence of disorder. This amorphous valence-bond solid is asymptotically a random-singlet state and only differs from the random-exchange Heisenberg chain in its short-distance properties.

  11. Recovery of surfaces from impurity poisoning during crystal growth

    NASA Astrophysics Data System (ADS)

    Land, Terry A.; Martin, Tracie L.; Potapenko, Sergey; Palmore, G. Tayhas; de Yoreo, James J.

    1999-06-01

    Growth and dissolution of crystal surfaces are central to processes as diverse as pharmaceutical manufacturing,, corrosion, single-crystal production and mineralization in geochemical and biological environments,. Impurities are either unavoidable features of these processes or intentionally introduced to modify the products. Those that act as inhibiting agents induce a so-called `dead zone', a regime of low supersaturation where growth ceases. Models based on the classic theory of Cabrera and Vermilyea explain behaviour near the dead zone in terms of the pinning of elementary step motion by impurities,. Despite general acceptance of this theory, a number of commonly investigated systems exhibit behaviour not predicted by such models. Moreover, no clear microscopic picture of impurity-step interactions currently exists. Here we use atomic force microscopy to investigate the potassium dihydrogen phosphate {100} surface as it emerges from the dead zone. We show that traditional models are not able to account for the behaviour of this system because they consider only elementary steps, whereas it is the propagation of macrosteps (bunches of monolayer steps) that leads to resurrection of growthout of the dead zone. We present a simple physical model of this process that includes macrosteps and relates characteristics of growth near the dead zone to the timescale for impurity adsorption.

  12. Impurity-induced moments in underdoped cuprates

    SciTech Connect

    Khaliullin, G. |; Kilian, R.; Krivenko, S.; Fulde, P.

    1997-11-01

    We examine the effect of a nonmagnetic impurity in a two-dimensional spin liquid in the spin-gap phase, employing a drone-fermion representation of spin-1/2 operators. The properties of the local moment induced in the vicinity of the impurity are investigated and an expression for the nuclear-magnetic-resonance Knight shift is derived, which we compare with experimental results. Introducing a second impurity into the spin liquid an antiferromagnetic interaction between the moments is found when the two impurities are located on different sublattices. The presence of many impurities leads to a screening of this interaction as is shown by means of a coherent-potential approximation. Further, the Kondo screening of an impurity-induced local spin by charge carriers is discussed. {copyright} {ital 1997} {ital The American Physical Society}

  13. Impure placebo is a useless concept.

    PubMed

    Louhiala, Pekka; Hemilä, Harri; Puustinen, Raimo

    2015-08-01

    Placebos are allegedly used widely in general practice. Surveys reporting high level usage, however, have combined two categories, 'pure' and 'impure' placebos. The wide use of placebos is explained by the high level usage of impure placebos. In contrast, the prevalence of the use of pure placebos has been low. Traditional pure placebos are clinically ineffective treatments, whereas impure placebos form an ambiguous group of diverse treatments that are not always ineffective. In this paper, we focus on the impure placebo concept and demonstrate problems related to it. We also show that the common examples of impure placebos are not meaningful from the point of view of clinical practice. We conclude that the impure placebo is a scientifically misleading concept and should not be used in scientific or medical literature. The issues behind the concept, however, deserve serious attention in future research.

  14. Search for the Heisenberg spin glass on rewired square lattices with antiferromagnetic interaction

    NASA Astrophysics Data System (ADS)

    Surungan, Tasrief; Bansawang B., J.; Tahir, Dahlang

    2016-03-01

    Spin glass (SG) is a typical magnetic system with frozen random spin orientation at low temperatures. The system exhibits rich physical properties, such as infinite number of ground states, memory effect, and aging phenomena. There are two main ingredients considered to be pivotal for the existence of SG behavior, namely, frustration and randomness. For the canonical SG system, frustration is led by the presence of competing interaction between ferromagnetic (FM) and antiferromagnetic (AF) couplings. Previously, Bartolozzi et al. [Phys. Rev. B73, 224419 (2006)], reported the SG properties of the AF Ising spins on scale free network (SFN). It is a new type of SG, different from the canonical one which requires the presence of both FM and AF couplings. In this new system, frustration is purely caused by the topological factor and its randomness is related to the irregular connectvity. Recently, Surungan et. al. [Journal of Physics: Conference Series, 640, 012001 (2015)] reported SG bahavior of AF Heisenberg model on SFN. We further investigate this type of system by studying an AF Heisenberg model on rewired square lattices. We used Replica Exchange algorithm of Monte Carlo Method and calculated the SG order parameter to search for the existence of SG phase.

  15. Quantum vs Classical Magnetization Plateaus of S=1/2 Frustrated Heisenberg Chains

    NASA Astrophysics Data System (ADS)

    Hida, Kazuo; Affleck, Ian

    2005-06-01

    The competition between quantum and classical magnetization plateaus of S=1/2 frustrated Heisenberg chains with modified exchange couplings is investigated. The conventional S=1/2 frustrated Heisenberg chain is known to exhibit a 3-fold degenerate \\uparrow\\downarrow\\uparrow-type classical plateau at 1/3 of the saturation magnetization accompanied by the spontaneous Z3 translational symmetry breakdown. The stability of this plateau phase against period 3 exchange modulation which favors the \\bullet\\hskip -1pt-\\hskip -1pt\\bullet \\uparrow-type quantum plateau state (\\bullet\\hskip -1pt-\\hskip -1pt\\bullet = singlet dimer) is studied by bosonization, renormalization group and numerical diagonalization methods. The ground state phase diagram and the spin configuration in each phase are numerically determined. The translationally invariant Valence Bond Solid-type model with 4-spin and third neighbor interactions, which has the exact \\bullet\\hskip -1pt-\\hskip -1pt\\bullet \\uparrow-type quantum plateau state, is also presented. The phase transition to the classical \\uparrow\\downarrow\\uparrow-type ground state is also observed by varying the strength of 4-spin and third neighbor interactions. The relation between these two types of models with quantum plateau states is discussed.

  16. Functional renormalization group analysis of Dzyaloshinsky-Moriya and Heisenberg spin interactions on the kagome lattice

    NASA Astrophysics Data System (ADS)

    Hering, Max; Reuther, Johannes

    2017-02-01

    We investigate the effects of Dzyaloshinsky-Moriya (DM) interactions on the frustrated J1-J2 kagome-Heisenberg model using the pseudofermion functional renormalization group (PFFRG) technique. In order to treat the off-diagonal nature of DM interactions, we develop an extended PFFRG scheme. We benchmark this approach in parameter regimes that have previously been studied with other methods and find good agreement of the magnetic phase diagram. Particularly, finite DM interactions are found to stabilize all types of noncollinear magnetic orders of the J1-J2 Heisenberg model (q =0 , √{3 }×√{3 } , and cuboc orders) and shrink the extents of magnetically disordered phases. We discuss our results in the light of the mineral herbertsmithite which has been experimentally predicted to host a quantum spin liquid at low temperatures. Our PFFRG data indicate that this material lies in close proximity to a quantum critical point. In parts of the experimentally relevant parameter regime for herbertsmithite, the spin-correlation profile is found to be in good qualitative agreement with recent inelastic-neutron-scattering data.

  17. Search for the Heisenberg spin glass on rewired cubic lattices with antiferromagnetic interaction

    NASA Astrophysics Data System (ADS)

    Surungan, Tasrief

    2016-10-01

    Spin glass (SG) is a typical magnetic system which is mainly characterized by a frozen random spin orientation at low temperatures. Frustration and randomness are considered to be the key ingredients for the existence of SGs. Previously, Bartolozzi et al. [Phys. Rev. B73, 224419 (2006)] found that the antiferromagnetic (AF) Ising spins on scale free network (SFN) exhibited SG behavior. This is purely AF system, a new type of SG different from the canonical one which requires the presence of both FM and AF couplings. In this new system, frustration is purely due to a topological factor and its randomness is brought by irregular connectivity. Recently, it was reported that the AF Heisenberg model on SFN exhibited SG behavior [Surungan et al., JPCS, 640, 012005 (2015)/doi:10.1088/1742-6596/640/1/012005]. In order to accommodate the notion of spatial dimension, we further investigated this type of system by studying an AF Heisenberg model on rewired cubic lattices, constructed by adding one extra bond randomly connecting each spin to one of its next-nearest neighbors. We used Replica Exchange algorithm of Monte Carlo Method and calculated the SG order parameter to search for the existence of SG phase.

  18. Quantized antiferromagnetic spin waves in the molecular Heisenberg ring CsFe8

    NASA Astrophysics Data System (ADS)

    Dreiser, J.; Waldmann, O.; Dobe, C.; Carver, G.; Ochsenbein, S. T.; Sieber, A.; Güdel, H. U.; van Duijn, J.; Taylor, J.; Podlesnyak, A.

    2010-01-01

    We report on inelastic neutron-scattering (INS) measurements on the molecular spin ring CsFe8 , in which eight spin-5/2 Fe(III) ions are coupled by nearest-neighbor antiferromagnetic Heisenberg interaction. We have recorded INS data on a nondeuterated powder sample up to high energies at the time-of-flight spectrometers FOCUS at PSI and MARI at ISIS, which clearly show the excitation of spin waves in the ring. Due to the small number of spin sites, the spin-wave dispersion relation is not continuous but quantized. Furthermore, the system exhibits a gap between the ground state and the first excited state. We have modeled our data using exact diagonalization of a Heisenberg-exchange Hamiltonian together with a small single-ion anisotropy term. Due to the molecule’s symmetry, only two parameters J and D are needed to obtain excellent agreement with the data. The results can be well described within the framework of the rotational-band model as well as antiferromagnetic spin-wave theories.

  19. Derivation of matrix product states for the Heisenberg spin chain with open boundary conditions

    NASA Astrophysics Data System (ADS)

    Mei, Zhongtao; Bolech, C. J.

    2017-03-01

    Using the algebraic Bethe Ansatz, we derive a matrix product representation of the exact Bethe-Ansatz states of the six-vertex Heisenberg chain (either X X X or X X Z and spin-1/2 ) with open boundary conditions. In this representation, the components of the Bethe eigenstates are expressed as traces of products of matrices that act on a tensor product of auxiliary spaces. As compared to the matrix product states of the same Heisenberg chain but with periodic boundary conditions, the dimension of the exact auxiliary matrices is enlarged as if the conserved number of spin-flips considered would have been doubled. This result is generic for any non-nested integrable model, as is clear from our derivation, and we further show this by providing an additional example of the same matrix product state construction for a well-known model of a gas of interacting bosons. Counterintuitively, the matrices do not depend on the spatial coordinate despite the open boundaries, and thus they suggest generic ways of exploiting (emergent) translational invariance both for finite size and in the thermodynamic limit.

  20. Anisotropic inflation from vector impurity

    SciTech Connect

    Kanno, Sugumi; Kimura, Masashi; Soda, Jiro; Yokoyama, Shuichiro E-mail: mkimura@sci.osaka-cu.ac.jp E-mail: shu@a.phys.nagoya-u.ac.jp

    2008-08-15

    We study an inflationary scenario with a vector impurity. We show that the universe undergoes anisotropic inflationary expansion due to a preferred direction determined by the vector. Using the slow roll approximation, we find a formula for determining the anisotropy of the inflationary universe. We discuss possible observable predictions of this scenario. In particular, it is stressed that primordial gravitational waves can be induced from curvature perturbations. Hence, even in low scale inflation, a sizable amount of primordial gravitational waves may be produced during inflation.

  1. Instabilities and bifurcations of nonlinear impurity modes.

    PubMed

    Kevrekidis, Panayotis G; Kivshar, Yuri S; Kovalev, Alexander S

    2003-04-01

    We study the structure and stability of nonlinear impurity modes in the discrete nonlinear Schrödinger equation with a single on-site nonlinear impurity emphasizing the effects of interplay between discreteness, nonlinearity, and disorder. We show how the interaction of a nonlinear localized mode (a discrete soliton or discrete breather) with a repulsive impurity generates a family of stationary states near the impurity site, as well as examine both theoretical and numerical criteria for the transition between different localized states via a cascade of bifurcations.

  2. Method for detecting trace impurities in gases

    DOEpatents

    Freund, Samuel M.; Maier, II, William B.; Holland, Redus F.; Beattie, Willard H.

    1981-01-01

    A technique for considerably improving the sensitivity and specificity of infrared spectrometry as applied to quantitative determination of trace impurities in various carrier or solvent gases is presented. A gas to be examined for impurities is liquefied and infrared absorption spectra of the liquid are obtained. Spectral simplification and number densities of impurities in the optical path are substantially higher than are obtainable in similar gas-phase analyses. Carbon dioxide impurity (.about.2 ppm) present in commercial Xe and ppm levels of Freon 12 and vinyl chloride added to liquefied air are used to illustrate the method.

  3. Method for detecting trace impurities in gases

    DOEpatents

    Freund, S.M.; Maier, W.B. II; Holland, R.F.; Beattie, W.H.

    A technique for considerably improving the sensitivity and specificity of infrared spectrometry as applied to quantitative determination of trace impurities in various carrier or solvent gases is presented. A gas to be examined for impurities is liquefied and infrared absorption spectra of the liquid are obtained. Spectral simplification and number densities of impurities in the optical path are substantially higher than are obtainable in similar gas-phase analyses. Carbon dioxide impurity (approx. 2 ppM) present in commercial Xe and ppM levels of Freon 12 and vinyl chloride added to liquefied air are used to illustrate the method.

  4. The Monte Carlo validation framework for the discriminant partial least squares model extended with variable selection methods applied to authenticity studies of Viagra® based on chromatographic impurity profiles.

    PubMed

    Krakowska, B; Custers, D; Deconinck, E; Daszykowski, M

    2016-02-07

    The aim of this work was to develop a general framework for the validation of discriminant models based on the Monte Carlo approach that is used in the context of authenticity studies based on chromatographic impurity profiles. The performance of the validation approach was applied to evaluate the usefulness of the diagnostic logic rule obtained from the partial least squares discriminant model (PLS-DA) that was built to discriminate authentic Viagra® samples from counterfeits (a two-class problem). The major advantage of the proposed validation framework stems from the possibility of obtaining distributions for different figures of merit that describe the PLS-DA model such as, e.g., sensitivity, specificity, correct classification rate and area under the curve in a function of model complexity. Therefore, one can quickly evaluate their uncertainty estimates. Moreover, the Monte Carlo model validation allows balanced sets of training samples to be designed, which is required at the stage of the construction of PLS-DA and is recommended in order to obtain fair estimates that are based on an independent set of samples. In this study, as an illustrative example, 46 authentic Viagra® samples and 97 counterfeit samples were analyzed and described by their impurity profiles that were determined using high performance liquid chromatography with photodiode array detection and further discriminated using the PLS-DA approach. In addition, we demonstrated how to extend the Monte Carlo validation framework with four different variable selection schemes: the elimination of uninformative variables, the importance of a variable in projections, selectivity ratio and significance multivariate correlation. The best PLS-DA model was based on a subset of variables that were selected using the variable importance in the projection approach. For an independent test set, average estimates with the corresponding standard deviation (based on 1000 Monte Carlo runs) of the correct

  5. Identification and characterization of potential impurities in raloxifene hydrochloride.

    PubMed

    Reddy, Reguri Buchi; Goud, Thirumani Venkateshwar; Nagamani, Nagabushanam; Kumar, Nutakki Pavan; Alagudurai, Anandan; Murugan, Raman; Parthasarathy, Kannabiran; Karthikeyan, Vinayagam; Balaji, Perumal

    2012-01-01

    During the synthesis of the bulk drug Raloxifene hydrochloride, eight impurities were observed, four of which were found to be new. All of the impurities were detected using the gradient high performance liquid chromatographic (HPLC) method, whose area percentages ranged from 0.05 to 0.1%. LCMS was performed to identify the mass number of these impurities, and a systematic study was carried out to characterize them. These impurities were synthesized and characterized by spectral data, subjected to co-injection in HPLC, and were found to be matching with the impurities present in the sample. Based on their spectral data (IR, NMR, and Mass), these impurities were characterized as Raloxifene-N-Oxide [Impurity: 1]; EP impurity A [Impurity: 2]; EP impurity B [Impurity: 3]; Raloxifene Dimer [Impurity: 4]; HABT (6-Acetoxy-2-[4-hydroxyphenyl]-1-benzothiophene or 6-Hydroxy-2-[4-acetoxyphenyl]-1-benzothiophene) [Impurity: 5]; PEBE (Methyl[4-[2-(piperidin-1-yl)ethoxy

  6. Analytic formulae for centrifugal effects on turbulent transport of trace impurities in tokamak plasmas

    SciTech Connect

    Angioni, C.; Casson, F. J.; Veth, C.; Peeters, A. G.

    2012-12-15

    A local gyrokinetic description of the centrifugal effects on impurity transport in tokamak plasmas is presented, which extends previous models with the inclusion of the gradient of the background toroidal angular velocity in the equilibrium distribution. The equations are implemented in a gyrokinetic code. An analytical model is derived and formulae are proposed which allow the calculation of centrifugal effects on impurity transport in the limit where centrifugal effects are large only for heavy impurities in trace concentration, but are negligible for the bulk plasma. The analytic formulae are shown to be in quantitative agreement with the numerical results and are proposed for complementing present transport models.

  7. Fundamental uncertainty limit of optical flow velocimetry according to Heisenberg's uncertainty principle.

    PubMed

    Fischer, Andreas

    2016-11-01

    Optical flow velocity measurements are important for understanding the complex behavior of flows. Although a huge variety of methods exist, they are either based on a Doppler or a time-of-flight measurement principle. Doppler velocimetry evaluates the velocity-dependent frequency shift of light scattered at a moving particle, whereas time-of-flight velocimetry evaluates the traveled distance of a scattering particle per time interval. Regarding the aim of achieving a minimal measurement uncertainty, it is unclear if one principle allows to achieve lower uncertainties or if both principles can achieve equal uncertainties. For this reason, the natural, fundamental uncertainty limit according to Heisenberg's uncertainty principle is derived for Doppler and time-of-flight measurement principles, respectively. The obtained limits of the velocity uncertainty are qualitatively identical showing, e.g., a direct proportionality for the absolute value of the velocity to the power of 32 and an indirect proportionality to the square root of the scattered light power. Hence, both measurement principles have identical potentials regarding the fundamental uncertainty limit due to the quantum mechanical behavior of photons. This fundamental limit can be attained (at least asymptotically) in reality either with Doppler or time-of-flight methods, because the respective Cramér-Rao bounds for dominating photon shot noise, which is modeled as white Poissonian noise, are identical with the conclusions from Heisenberg's uncertainty principle.

  8. Numerical investigation of the role of topological defects in the three-dimensional Heisenberg transition

    NASA Astrophysics Data System (ADS)

    Lau, Man-Hot; Dasgupta, Chandan

    1989-04-01

    The role of topological point defects (hedgehogs) in the phase transition of the classical Heisenberg model in three dimensions is investigated by using Monte Carlo simulations. Simulations of the behavior of the defects near the phase transition show that the number density of defects increases sharply and defect pairs with separations comparable to the sample size begin to appear as the temperature is increased through the transition temperature. In simulations in a restricted ensemble in which spin configurations containing defects are not allowed, the system appears to remain ordered at all temperatures. Simulations in which the spin-spin interaction is set equal to zero and the number density of defects is controlled by varying a ``chemical potential'' term indicate that the system is ordered if the number density of defect pairs is sufficiently small. These results show that topological defects play a crucial role in the three-dimensional Heisenberg transition in the sense that configurations containing defect pairs are necessary for the transition from the ferromagnetic to the paramagnetic phase to occur.

  9. Investigation of non-Hermitian Hamiltonians in the Heisenberg picture

    NASA Astrophysics Data System (ADS)

    Miao, Yan-Gang; Xu, Zhen-Ming

    2016-05-01

    The Heisenberg picture for non-Hermitian but η-pseudo-Hermitian Hamiltonian systems is suggested. If a non-Hermitian but η-pseudo-Hermitian Hamiltonian leads to real second order equations of motion, though their first order Heisenberg equations of motion are complex, we can construct a Hermitian counterpart that gives the same second order equations of motion. In terms of a similarity transformation we verify the iso-spectral property of the Hermitian and non-Hermitian Hamiltonians and obtain the related eigenfunctions. This feature can be used to determine real eigenvalues for such non-Hermitian Hamiltonian systems. As an application, two new non-Hermitian Hamiltonians are constructed and investigated, where one is non-Hermitian and non-PT-symmetric and the other is non-Hermitian but PT-symmetric. Moreover, the complementarity and compatibility between our treatment and the PT symmetry are discussed.

  10. Quaternionic Heisenberg groups as naturally reductive homogeneous spaces

    NASA Astrophysics Data System (ADS)

    Agricola, Ilka; Ferreira, Ana Cristina; Storm, Reinier

    2015-05-01

    In this paper, we describe the geometry of the quaternionic Heisenberg groups from a Riemannian viewpoint. We show, in all dimensions, that they carry an almost 3-contact metric structure which allows us to define the metric connection that equips these groups with the structure of a naturally reductive homogeneous space. It turns out that this connection, which we shall call the canonical connection because of its analogy to the 3-Sasaki case, preserves the horizontal and vertical distributions and even the quaternionic contact (qc) structure of the quaternionic Heisenberg groups. We focus on the 7-dimensional case and prove that the canonical connection can also be obtained by means of a cocalibrated G2 structure. We then study the spinorial properties of this group and present the noteworthy fact that it is the only known example of a manifold which carries generalized Killing spinors with three different eigenvalues.

  11. Heisenberg-limited Sagnac interferometer with multiparticle states

    NASA Astrophysics Data System (ADS)

    Luo, Chengyi; Huang, Jiahao; Zhang, Xiangdong; Lee, Chaohong

    2017-02-01

    The Sagnac interferometry has widely been used to measure rotation frequency. Beyond the conventional single-particle scheme, we propose a multiparticle scheme via Bose condensed atoms. In our scheme, an ensemble of entangled two-state Bose atoms are moved in a ring via a state-dependent rotating potential, and then the atoms are recombined for interference via Ramsey pulses. The phase accumulation time is determined by the state-dependent rotating potential. The ultimate rotation sensitivity can be improved to the Heisenberg limit if the initial internal degrees of freedom are entangled. By implementing parity measurement, the ultimate measurement precision can be saturated, and the achieved measurement precisions approach the Heisenberg limit. Our results provide a promising way to exploit many-body quantum entanglement in precision rotation sensing.

  12. Path integral quantization corresponding to the deformed Heisenberg algebra

    SciTech Connect

    Pramanik, Souvik; Moussa, Mohamed; Faizal, Mir; Ali, Ahmed Farag

    2015-11-15

    In this paper, the deformation of the Heisenberg algebra, consistent with both the generalized uncertainty principle and doubly special relativity, has been analyzed. It has been observed that, though this algebra can give rise to fractional derivative terms in the corresponding quantum mechanical Hamiltonian, a formal meaning can be given to them by using the theory of harmonic extensions of function. Depending on this argument, the expression of the propagator of the path integral corresponding to the deformed Heisenberg algebra, has been obtained. In particular, the consistent expression of the one dimensional free particle propagator has been evaluated explicitly. With this propagator in hand, it has been shown that, even in free particle case, normal generalized uncertainty principle and doubly special relativity show very much different result.

  13. Kinetic effects on geodesic acoustic mode from combined collisions and impurities

    SciTech Connect

    Yang, Shangchuan; Xie, Jinlin Liu, Wandong

    2015-04-15

    The dispersion relation for geodesic acoustic mode (GAM) is derived by applying a gyrokinetic model that accounts for the effects from both collisions and impurities. Based on the dispersion relation, an analysis is performed for the non-monotonic behavior of GAM damping versus the characteristic collision rate at various impurity levels. As the effective charge increases, the maximum damping rate is found to shift towards lower collision rates, nearer to the parameter range of a typical tokamak edge plasma. The relative strengths of ion-ion and impurity-induced collision effects, which are illustrated by numerical calculations, are found to be comparable. Impurity-induced collisions help decrease the frequency of GAM, while their effects on the damping rate are non-monotonic, resulting in a weaker total damping in the high collision regime. The results presented suggest considering collision effects as well as impurity effects in GAM analysis.

  14. Rogue waves and breathers in Heisenberg spin chain

    NASA Astrophysics Data System (ADS)

    Mukhopadhyay, Aritra K.; Vyas, Vivek M.; Panigrahi, Prasanta K.

    2015-07-01

    Following the connection of the non-linear Schrödinger equation with the continuum Heisenberg spin chain, we find the rogue soliton equivalent in the spin system. The breathers are also mapped to the corresponding space or time localized oscillatory modes, through the moving curve analogy. The spatio-temporal evolution of the curvature and torsion of the curve, underlying these dynamical systems, are explicated to illustrate the localization property of the rogue waves.

  15. Finite Heisenberg-Weyl Groups and Golay Complementary Sequences

    DTIC Science & Technology

    2006-01-01

    insight into the nature of these sequences , as well as a mechanism for designing sequences with desirable correlation properties. Libraries of... nature of these codes, and a new technique for their analysis, as well as a mechanism for designing sequences with desirable correla- tion properties...dimensional discrete Heisenberg-Weyl group over the field Z2. Our methodology provides a different insight into the nature of these sequences , as well as a

  16. Non-Heisenberg states of the harmonic oscillator

    NASA Astrophysics Data System (ADS)

    Dechoum, K.; França, H. M.

    1995-11-01

    The effects of the vacuum electromagnetic fluctuations and the radiation reaction fields on the time development of a simple microscopic system are identified using a new mathematical method. This is done by studying a charged mechanical oscillator (frequency Ω 0) within the realm of stochastic electrodynamics, where the vacuum plays the role of an energy reservoir. According to our approach, which may be regarded as a simple mathematical exercise, we show how the oscillator Liouville equation is transformed into a Schrödinger-like stochastic equation with a free parameter h' with dimensions of action. The role of the physical Planck's constant h is introduced only through the zero-point vacuum electromagnetic fields. The perturbative and the exact solutions of the stochastic Schrödinger-like equation are presented for h'>0. The exact solutions for which h'Heisenberg states. These nonperturbative solutions appear in the form of Gaussian, non-Heisenberg states for which the initial classical uncertainty relation takes the form <(δx 2) ><(δp) 2 >=(h'/2) 2, which includes the limit of zero indeterminacy (h → 0). We show how the radiation reaction and the vacuum fields govern the evolution of these non-Heisenberg states in phase space, guaranteeing their decay to the stationary state with average energy hΩ 0 /2 and <(δx) 2 ><(δp) 2 >=h 2 /4 at zero temperature. Environmental and thermal effects-are briefly discussed and the connection with similar works within the realm of quantum electrodynamics is also presented. We suggest some other applications of the classical non-Heisenberg states introduced in this paper and we also indicate experiments which might give concrete evidence of these states.

  17. [Carl Friedrich von Weizsäcker and Werner Heisenberg].

    PubMed

    Cassidy, David C

    2014-01-01

    The 50-year relationship between Weizsäcker and Heisenberg spanned the highpoints of discovery and dictatorship during the 1930s, extended into the war-time uranium project, the post-war controversy over that project, debates over West German nuclear policy, and the philosophical implications of modern physics. This paper explores the interaction between these two leading figures during that difficult and significant half-century.

  18. Natural orbitals renormalization group approach to the two-impurity Kondo critical point

    NASA Astrophysics Data System (ADS)

    He, Rong-Qiang; Dai, Jianhui; Lu, Zhong-Yi

    2015-04-01

    The problem of two magnetic impurities in a normal metal exposes the two opposite tendencies in the formation of a singlet ground state, driven respectively by the single-ion Kondo effect with conduction electrons to screen impurity spins or the Ruderman-Kittel-Kasuya-Yosida interaction between the two impurities to directly form impurity spin singlet. However, whether the competition between these two tendencies can lead to a quantum critical point has been debated over more than two decades. Here, we study this problem by applying the newly proposed natural orbitals renormalization group method to a lattice version of the two-impurity Kondo model with a direct exchange K between the two impurity spins. The method allows for unbiased access to the ground state wave functions and low-lying excitations for sufficiently large system sizes. We demonstrate the existence of a quantum critical point, characterized by the power-law divergence of impurity staggered susceptibility with critical exponent γ =0.60 (1 ) , on the antiferromagnetic side of K when the interimpurity distance R is even lattice spacing, while a crossover behavior is recovered when R is odd lattice spacing. These results have ultimately resolved the long-standing discrepancy between the numerical renormalization group and quantum Monte Carlo studies, confirming a link of this two-impurity Kondo critical point to a hidden particle-hole symmetry predicted by the local Fermi liquid theory.

  19. Modern or Anti-modern Science? Weimar Culture, Natural Science and the Heidegger-Heisenberg Exchange

    NASA Astrophysics Data System (ADS)

    Carson, Cathryn

    The following sections are included: * Weimar Culture and Scientific Rationality * Heidegger Read Historically * Science and Crisis * Quantum Mechanics and the Heidegger-Heisenberg Exchange * Conclusion * Acknowledgments

  20. Generalized coherent states for polynomial Weyl-Heisenberg algebras

    NASA Astrophysics Data System (ADS)

    Kibler, Maurice R.; Daoud, Mohammed

    2012-08-01

    It is the aim of this paper to show how to construct á la Perelomov and á la Barut-Girardello coherent states for a polynomial Weyl-Heisenberg algebra. This algebra depends on r parameters. For some special values of the parameter corresponding to r = 1, the algebra covers the cases of the su(1,1) algebra, the su(2) algebra and the ordinary Weyl-Heisenberg or oscillator algebra. For r arbitrary, the generalized Weyl-Heisenberg algebra admits finite or infinite-dimensional representations depending on the values of the parameters. Coherent states of the Perelomov type are derived in finite and infinite dimensions through a Fock-Bargmann approach based on the use of complex variables. The same approach is applied for deriving coherent states of the Barut-Girardello type in infinite dimension. In contrast, the construction of á la Barut-Girardello coherent states in finite dimension can be achieved solely at the price to replace complex variables by generalized Grassmann variables. Finally, some preliminary developments are given for the study of Bargmann functions associated with some of the coherent states obtained in this work.

  1. Plasma Interactions with Mixed Materials and Impurity Transport

    SciTech Connect

    Rognlien, T. D.; Beiersdorfer, Peter; Chernov, A.; Frolov, T.; Magee, E.; Rudd, R.; Umansky, M.

    2016-10-28

    The project brings together three discipline areas at LLNL to develop advanced capability to predict the impact of plasma/material interactions (PMI) on metallic surfaces in magnetic fusion energy (MFE) devices. These areas are (1) modeling transport of wall impurity ions through the edge plasma to the core plasma, (2) construction of a laser blow-off (LBO) system for injecting precise amounts of metallic atoms into a tokamak plasma, and (3) material science analysis of fundamental processes that modify metallic surfaces during plasma bombardment. The focus is on tungsten (W), which is being used for the ITER divertor and in designs of future MFE devices. In area (1), we have worked with the University of California, San Diego (UCSD) on applications of the UEDGE/DUSTT coupled codes to predict the influx of impurity ions from W dust through the edge plasma, including periodic edge-plasma oscillations, and revived a parallel version of UEDGE to speed up these simulations. In addition, the impurity transport model in the 2D UEDGE code has been implemented into the 3D BOUT++ turbulence/transport code to allow fundamental analysis of the impact of strong plasma turbulence on the impurity transport. In area (2), construction and testing of the LBO injection system has been completed. The original plan to install the LBO on the National Spherical Torus Experiment Upgrade (NSTX-U) at Princeton and its use to validate the impurity transport simulations is delayed owing to NSTX-U being offline for substantial magnetic coil repair period. In area (3), an analytic model has been developed to explain the growth of W tendrils (or fuzz) observed for helium-containing plasmas. Molecular dynamics calculations of W sputtering by W and deuterium (D) ions shows that a spatial blending of interatomic potentials is needed to describe the near-surface and deeper regions of the material.

  2. Eliminating Impurity Traps in the Silane Process

    NASA Technical Reports Server (NTRS)

    Coleman, L. M.

    1982-01-01

    Redistribution reaction section of silane process progressively separates heavier parts of chlorosilane feedstock until light silane product is available for pyrolysis. Small amount of liquid containing impurities is withdrawn from processing stages in which trapping occurs and passed to earlier processing stage in which impurities tend to be removed via chemical reactions.

  3. Cryogenic Laser Calorimetry for Impurity Analysis

    NASA Technical Reports Server (NTRS)

    Swimm, R. T.

    1985-01-01

    The results of a one-year effort to determine the applicability of laser-calorimetric spectroscopy to the study of deep-level impurities in silicon are presented. Critical considerations for impurity analysis by laser-calorimetric spectroscopy are discussed, the design and performance of a cryogenic laser calorimeter is described, and measurements of background absorption in high-purity silicon are presented.

  4. Silicon materials task of the Low Cost Solar Array Project: Effect of impurities and processing on silicon solar cells

    NASA Technical Reports Server (NTRS)

    Hopkins, R. H.; Davis, J. R.; Rohatgi, A.; Hanes, M. H.; Rai-Choudhury, P.; Mollenkopf, H. C.

    1982-01-01

    The effects of impurities and processing on the characteristics of silicon and terrestrial silicon solar cells were defined in order to develop cost benefit relationships for the use of cheaper, less pure solar grades of silicon. The amount of concentrations of commonly encountered impurities that can be tolerated in typical p or n base solar cells was established, then a preliminary analytical model from which the cell performance could be projected depending on the kinds and amounts of contaminants in the silicon base material was developed. The impurity data base was expanded to include construction materials, and the impurity performace model was refined to account for additional effects such as base resistivity, grain boundary interactions, thermal processing, synergic behavior, and nonuniform impurity distributions. A preliminary assessment of long term (aging) behavior of impurities was also undertaken.

  5. Thermodynamics of a spin-1/2 XYZ Heisenberg chain with a Dzyaloshinskii-Moriya interaction

    NASA Astrophysics Data System (ADS)

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

    2017-01-01

    We study the thermodynamics of a spin-1/2 XYZ Heisenberg chain with a Dzyaloshinskii-Moriya interaction. This model describes the low-energy behaviors of a one-dimensional two-component bosonic model with a synthetic spin-orbit coupling in the deep insulating region. In the limit U'/U →∞ , where U is the strength of the onsite intracomponent repulsion and U' is the intercomponent one, we solve our model exactly by Jordan-Wigner transformation, and thus provide a benchmark for our following numerical approach. In other cases, we calculate the entropy and the specific heat numerically by the transfer-matrix renormalization-group method. Their low-temperature behaviors depend crucially on the properties of the zero-temperature phases. A refined ground-state phase diagram is then deduced from their low-temperature behaviors. Our findings offer an alternative way to detect those distinguishable phases experimentally.

  6. Solving the {eta}-problem in hybrid inflation with Heisenberg symmetry and stabilized modulus

    SciTech Connect

    Antusch, Stefan; Dutta, Koushik; Kostka, Philipp M.; Bastero-Gil, Mar; King, Steve F. E-mail: mbg@ugr.es E-mail: sfk@hep.phys.soton.ac.uk

    2009-01-15

    We propose a class of models in which the {eta}-problem of supersymmetric hybrid inflation is resolved using a Heisenberg symmetry, where the associated modulus field is stabilized and made heavy with the help of the large vacuum energy during inflation without any fine-tuning. The proposed class of models is well motivated both from string theory considerations, since it includes the commonly encountered case of no-scale supergravity Kaehler potential, and from the perspective of particle physics since a natural candidate for the inflaton in this class of models is the right-handed sneutrino which is massless during the inflationary epoch, and subsequently acquires a large mass at the end of inflation. We study a specific example motivated by sneutrino hybrid inflation with no-scale supergravity in some detail, and show that the spectral index may lie within the latest WMAP range, while the tensor-to-scalar ratio is very small.

  7. Validity of the Spin-Wave Approximation for the Free Energy of the Heisenberg Ferromagnet

    NASA Astrophysics Data System (ADS)

    Correggi, Michele; Giuliani, Alessandro; Seiringer, Robert

    2015-10-01

    We consider the quantum ferromagnetic Heisenberg model in three dimensions, for all spins S ≥ 1/2. We rigorously prove the validity of the spin-wave approximation for the excitation spectrum, at the level of the first non-trivial contribution to the free energy at low temperatures. Our proof comes with explicit, constructive upper and lower bounds on the error term. It uses in an essential way the bosonic formulation of the model in terms of the Holstein-Primakoff representation. In this language, the model describes interacting bosons with a hard-core on-site repulsion and a nearest-neighbor attraction. This attractive interaction makes the lower bound on the free energy particularly tricky: the key idea there is to prove a differential inequality for the two-particle density, which is thereby shown to be smaller than the probability density of a suitably weighted two-particle random process on the lattice.

  8. Analytical control of process impurities in Pazopanib hydrochloride by impurity fate mapping.

    PubMed

    Li, Yan; Liu, David Q; Yang, Shawn; Sudini, Ravinder; McGuire, Michael A; Bhanushali, Dharmesh S; Kord, Alireza S

    2010-08-01

    Understanding the origin and fate of organic impurities within the manufacturing process along with a good control strategy is an integral part of the quality control of drug substance. Following the underlying principles of quality by design (QbD), a systematic approach to analytical control of process impurities by impurity fate mapping (IFM) has been developed and applied to the investigation and control of impurities in the manufacturing process of Pazopanib hydrochloride, an anticancer drug approved recently by the U.S. FDA. This approach requires an aggressive chemical and analytical search for potential impurities in the starting materials, intermediates and drug substance, and experimental studies to track their fate through the manufacturing process in order to understand the process capability for rejecting such impurities. Comprehensive IFM can provide elements of control strategies for impurities. This paper highlights the critical roles that analytical sciences play in the IFM process and impurity control. The application of various analytical techniques (HPLC, LC-MS, NMR, etc.) and development of sensitive and selective methods for impurity detection, identification, separation and quantification are highlighted with illustrative examples. As an essential part of the entire control strategy for Pazopanib hydrochloride, analytical control of impurities with 'meaningful' specifications and the 'right' analytical methods is addressed. In particular, IFM provides scientific justification that can allow for control of process impurities up-stream at the starting materials or intermediates whenever possible.

  9. Trace Impurities and Radiation Defects in Optical Materials

    NASA Astrophysics Data System (ADS)

    Malovichko, Galina; Grachev, Valentin; Meyer, Martin; Munro, Mark; Pankratov, Vladimir

    2007-05-01

    Trace impurities and radiation defects lead to inevitable performance degradation of devices based on optical materials. The results of the Electron Paramagnetic Resonance (EPR) study of defects in as grown and irradiated single crystals are reported. Among investigated optical materials are LiNbO3, Li2B4O7, KTiOPO4 etc. Crystals from different vendors or grown by different ways have different concentrations of non-controlled impurities and, as a result, different physical properties, including radiation resistance. Intrinsic defects (vacancies and antisites), usually present in congruent non-stoichiometric crystals like lithium niobate and tantalate. Many EPR lines of non-controlled impurities were found in KTiOPO4 crystals. We found that dominating types of defects formed under visible, UV and gamma photon irradiation are centers created by defects trapped electron or hole. The neutron and high energy electron irradiation creates stable Frenkel pairs - interstitial ions and vacancies. Computer simulation of observed spectra allowed us to determine spectroscopic characteristics and models for more than dozen trace impurities and radiation defects. Obtained data about atomic defects can be used for a selection of materials suitable for various applications. To cite this abstract, use the following reference: http://meetings.aps.org/link/BAPS.2007.NWS07.B1.2

  10. First-principles determination of Heisenberg Hamiltonian parameters for the spin-(1)/(2) kagome antiferromagnet ZnCu3(OH)6Cl2

    NASA Astrophysics Data System (ADS)

    Jeschke, Harald O.; Salvat-Pujol, Francesc; Valentí, Roser

    2013-08-01

    Herbertsmithite [ZnCu3(OH)6Cl2] is often discussed as the best realization of the highly frustrated antiferromagnetic kagome lattice known so far. We employ density functional theory (DFT) calculations to determine eight exchange coupling constants of the underlying Heisenberg Hamiltonian. We find the nearest-neighbor coupling J1 to exceed all other couplings by far. However, next-nearest-neighbor kagome layer couplings of 0.019J1 and interlayer couplings of up to -0.035J1 slightly modify the perfect antiferromagnetic kagome Hamiltonian. Interestingly, the largest interlayer coupling is ferromagnetic, even without Cu impurities in the Zn layer. In addition, we validate our DFT approach by applying it to kapellasite, a polymorph of herbertsmithite, which is known experimentally to exhibit competing exchange interactions.

  11. Order and thermalized dynamics in Heisenberg-like square and Kagomé spin ices.

    PubMed

    Wysin, G M; Pereira, A R; Moura-Melo, W A; de Araujo, C I L

    2015-02-25

    Thermodynamic properties of a spin ice model on a Kagomé lattice are obtained from dynamic simulations and compared with properties in square lattice spin ice. The model assumes three-component Heisenberg-like dipoles of an array of planar magnetic islands situated on a Kagomé lattice. Ising variables are avoided. The island dipoles interact via long-range dipolar interactions and are restricted in their motion due to local shape anisotropies. We define various order parameters and obtain them and thermodynamic properties from the dynamics of the system via a Langevin equation, solved by the Heun algorithm. Generally, a slow cooling from high to low temperature does not lead to a particular state of order, even for a set of coupling parameters that gives well thermalized states and dynamics. At very low temperature, however, square ice is more likely to reach states near the ground state than Kagomé ice, for the same island coupling parameters.

  12. Final Report - Effects of Impurities on Fuel Cell Performance and Durability

    SciTech Connect

    Trent Molter

    2012-08-18

    This program is focused on the experimental determination of the effects of key hydrogen side impurities on the performance of PEM fuel cells. Experimental data has been leveraged to create mathematical models that predict the performance of PEM fuel cells that are exposed to specific impurity streams. These models are validated through laboratory experimentation and utilized to develop novel technologies for mitigating the effects of contamination on fuel cell performance. Results are publicly disseminated through papers, conference presentations, and other means.

  13. Paramagnetic Attraction of Impurity-Helium Solids

    NASA Technical Reports Server (NTRS)

    Bernard, E. P.; Boltnev, R. E.; Khmelenko, V. V.; Lee, D. M.

    2003-01-01

    Impurity-helium solids are formed when a mixture of impurity and helium gases enters a volume of superfluid helium. Typical choices of impurity gas are hydrogen deuteride, deuterium, nitrogen, neon and argon, or a mixture of these. These solids consist of individual impurity atoms and molecules as well as clusters of impurity atoms and molecules covered with layers of solidified helium. The clusters have an imperfect crystalline structure and diameters ranging up to 90 angstroms, depending somewhat on the choice of impurity. Immediately following formation the clusters aggregate into loosely connected porous solids that are submerged in and completely permeated by the liquid helium. Im-He solids are extremely effective at stabilizing high concentrations of free radicals, which can be introduced by applying a high power RF dis- charge to the impurity gas mixture just before it strikes the super fluid helium. Average concentrations of 10(exp 19) nitrogen atoms/cc and 5 x 10(exp 18) deuterium atoms/cc can be achieved this way. It shows a typical sample formed from a mixture of atomic and molecular hydrogen and deuterium. It shows typical sample formed from atomic and molecular nitrogen. Much of the stability of Im-He solids is attributed to their very large surface area to volume ratio and their permeation by super fluid helium. Heat resulting from a chance meeting and recombination of free radicals is quickly dissipated by the super fluid helium instead of thermally promoting the diffusion of other nearby free radicals.

  14. Direct Visualization of an Impurity Depletion Zone

    NASA Technical Reports Server (NTRS)

    Chernov, Alex A.; Garcia-Ruiz, Juan Ma; Thomas, Bill R.

    2000-01-01

    When a crystal incorporates more impurity per unit of its volume than the impurity concentration in solution, the solution in vicinity of the growing crystal is depleted with respect to the impurity I,2. With a stagnant solution, e. g. in microgravity or gels, an impurity depletion zone expands as the crystal grows and results in greater purity in most of the outer portion of the crystal than in the core. Crystallization in gel provides an opportunity to mimic microgravity conditions and visualize the impurity depletion zone. Colorless, transparent apoferritin (M congruent to 450 KDa) crystals were grown in the presence of red holoferritin dimer as a microheterogeneous impurity (M congruent to 900 KDa) within agarose gel by counterdiffusion with Cd(2+) precipitant. Preferential trapping of dimers, (distribution coefficient K = 4 (exp 1,2)) results in weaker red color around the crystals grown in the left tube in the figure as compared to the control middle tube without crystals. The left and the middle tubes contain colored ferritin dimers, the right tube contains colored trimers. The meniscus in the left tube separate gel (below) and liquid solution containing Cd(2+) (above). Similar solutions, though without precipitants, were present on top of the middle and right tube allowing diffusion of dimers and trimers. The area of weaker color intensity around crystals directly demonstrates overlapped impurity depletion zones.

  15. Effect of inactive impurities on the burning of ICF targets

    SciTech Connect

    Gus'kov, S. Yu.; Il'in, D. V.; Sherman, V. E.

    2011-12-15

    The efficiency of thermonuclear burning of the spherical deuterium-tritium (DT) plasma of inertial confinement fusion (ICF) targets in the presence of low-Z impurities (such as lithium, carbon, or beryllium) with arbitrary concentrations is investigated. The effect of impurities produced due to the mixing of the thermonuclear fuel with the material of the structural elements of the target during its compression on the process of target burning is studied, and the possibility of using solid noncryogenic thermonuclear fuels in ICF targets is analyzed. Analytical dependences of the ignition energy and target thermonuclear gain on the impurity concentration are obtained. The models are constructed for homogeneous and inhomogeneous plasmas for the case in which the burning is initiated in the central heated region of the target and then propagates into the surrounding relatively cold fuel. Two possible configurations of an inhomogeneous plasma, namely, an isobaric configuration formed in the case of spark ignition of the target and an isochoric configuration formed in the case of fast ignition, are considered. The results of numerical simulations of the burning of the DT plasma of ICF targets in a wide range of impurity concentrations are presented. The simulations were performed using the TEPA one-dimensional code, in which the thermonuclear burning kinetics is calculated by the Monte Carlo method. It is shown that the strongest negative effect related to the presence of impurities is an increase in the energy of target ignition. It is substantiated that the most promising solid noncryogenic fuel is DT hydride of beryllium (BeDT). The requirements to the plasma parameters at which BeDT can be used as a fuel in noncryogenic ICF targets are determined. Variants of using noncryogenic targets with a solid thermonuclear fuel are proposed.

  16. Tunneling spectroscopy of a phosphorus impurity atom on the Ge(111)-(2 × 1) surface

    SciTech Connect

    Savinov, S. V.; Oreshkin, A. I. E-mail: oreshkin@spmlab.ru; Oreshkin, S. I.; Haesendonck, C. van

    2015-06-15

    We numerically model the Ge(111)-(2 × 1) surface electronic properties in the vicinity of a P donor impurity atom located near the surface. We find a notable increase in the surface local density of states (LDOS) around the surface dopant near the bottom of the empty surface state band π*, which we call a split state due to its limited spatial extent and energetic position inside the band gap. We show that despite the well-established bulk donor impurity energy level position at the very bottom of the conduction band, a surface donor impurity on the Ge(111)-(2 × 1) surface might produce an energy level below the Fermi energy, depending on the impurity atom local environment. It is demonstrated that the impurity located in subsurface atomic layers is visible in a scanning tunneling microscope (STM) experiment on the Ge(111)-(2 × 1) surface. The quasi-1D character of the impurity image, observed in STM experiments, is confirmed by our computer simulations with a note that a few π-bonded dimer rows may be affected by the presence of the impurity atom. We elaborate a model that allows classifying atoms on the experimental low-temperature STM image. We show the presence of spatial oscillations of the LDOS by the density-functional theory method.

  17. Impurity migration with RF sheath and ELMs perturbed electric field in tokamak

    NASA Astrophysics Data System (ADS)

    Gui, Bin; Xiao, Xiaotao; Tang, Tengfei; Xu, Xueqiao

    2016-10-01

    In radio frequency (RF) experiments, impurity generation and transport are important due to the phenomenon of RF enhanced impurity generation. In BOUT + + framework, the equilibrium radial electric field with RF sheath boundary condition on the limiter or the divertor surface is self-consistently calculated by using a two-field model. Based on this self-consistent calculation, it is found the positive radial electric field forms in the SOL region which qualitatively agrees with the experimental on the TEXTOR. The test particle module is developed in BOUT + + framework to simulate both turbulence and neoclassical physics in realistic geometry. Firstly, the drift orbit is calculated in cylinder coordinates due to singularity of x-point in flux coordinate. The turbulence transport of impurity generated from hot spot of RF limiter is simulated by random walk model. The numerical results show that less impurities will migrate into core and divertor region, more impurities migrate into nearby SOL boundary when turbulence transport enhanced. Then the effect of RF sheath potential on impurity migration will be simulated. Using the perturbed electric field from our BOUT + + nonlinear ELMs simulation, the transport of the impurities in different phase of ELMs are also discussed. USDOE by LLNL under DE-AC52-07NA27344.

  18. Equilibrium Grain Boundary Segregation and Clustering of Impurities in Colloidal Polycrystalline Monolayers.

    PubMed

    Lavergne, François A; Diana, Samuel; Aarts, Dirk G A L; Dullens, Roel P A

    2016-12-06

    We investigate the segregation of impurities to grain boundaries in colloidal polycrystalline monolayers using video microscopy. A model colloidal alloy is prepared by embedding large spherical impurities in a polycrystalline monolayer of small host colloidal hard spheres, which stops grain growth at a finite grain size. The size ratio between the impurities and the host particles determines whether they behave as interstitial or substitutional impurities in the bulk crystal, akin to those in real alloys. We find that the partitioning of impurities between the grains and the grain boundaries is in very good agreement with the Langmuir-McLean adsorption model for equilibrium grain boundary segregation. This enables the direct measurement of the free energy of adsorption for the two types of impurities. Near saturation, we characterize the spatial distribution of the adsorbed impurities and find that it strongly depends on their interstitial or substitutional nature. This is because the relative importance of clustering and mixing due to nonadditivity is determined by geometrical constraints imposed by the crystalline host lattice.

  19. An introduction to blocked impurity band detectors

    NASA Technical Reports Server (NTRS)

    Geist, Jon

    1988-01-01

    Blocked impurity band detectors fabricated using standard silicon technologies offer the possibility of combining high sensitivity and high accuracy in a single detector operating in a low background environment. The solid state photomultiplier described by Petroff et al., which is a new type of blocked impurity band detector, offers even higher sensitivity as well as operation in the visible spectral region. The principle of operation and possible application of blocked impurity band detectors for stellar seismology and the search for extra-solar planets are described.

  20. Multiple-q states and the Skyrmion lattice of the triangular-lattice Heisenberg antiferromagnet under magnetic fields.

    PubMed

    Okubo, Tsuyoshi; Chung, Sungki; Kawamura, Hikaru

    2012-01-06

    Ordering of the frustrated classical Heisenberg model on the triangular lattice with an incommensurate spiral structure is studied under magnetic fields by means of a mean-field analysis and a Monte Carlo simulation. Several types of multiple-q states including the Skyrmion-lattice state is observed in addition to the standard single-q state. In contrast to the Dzyaloshinskii-Moriya interaction driven system, the present model allows both Skyrmions and anti-Skyrmions, together with a new thermodynamic phase where Skyrmion and anti-Skyrmion lattices form a domain state.

  1. Unveiling the physics of the doped phase of the t - J model on the kagome lattice.

    PubMed

    Guertler, Siegfried; Monien, Hartmut

    2013-08-30

    We investigate the ground state properties of the kagome lattice t - J model at low doping by variational Monte Carlo calculations. The resulting state possesses an interesting balance of spin exchange and kinetic exchange through the building blocks of stars which are linked by triangles and their internal hexagons. While the spin exchange is taking place mainly on the stars, hopping is favored on the hexagons. There is a density modulation, resulting in the holes having an effective static contribution. From this observation, how holes lead to dimerization in this model and why a particular valence bond crystal pattern is formed can be understood. Furthermore, we argue the optimal doping for this state. We discuss our result in connection with static impurities, and show the likely relevance to the diluted kagome lattice Heisenberg model, describing actual compounds.

  2. Coulomb impurity effects on the zero-Landau level splitting of graphene on polar substrates

    NASA Astrophysics Data System (ADS)

    Xiao, Yao; Li, Wei-Ping; Li, Zhi-Qing; Wang, Zi-Wu

    2017-04-01

    We theoretically investigate the effects of the Coulomb impurity on the zero-Landau level splitting of graphene on different polar substrates basing on the Fröhlich polaron model, in which the polaron is formed due to the carriers-surface optical phonon coupling. We discuss the influence of Coulomb impurity on the zero-Landau level splitting in the case of weak and strong coupling limits. We find that the splitting energy can be varied in a large scale due to the Coulomb impurity, which provides the possible theoretical explanation for the experimental measurements regarding the energy gap opened and zero-Landau level splitting in Landau quantized graphene.

  3. The four-spinon dynamical structure factor of the Heisenberg chain

    NASA Astrophysics Data System (ADS)

    Caux, Jean-Sébastien; Hagemans, Rob

    2006-12-01

    We compute the exact four-spinon contribution to the zero-temperature dynamical structure factor of the spin-1/2 Heisenberg isotropic antiferromagnet in zero magnetic field, directly in the thermodynamic limit. We make use of the expressions for matrix elements of local spin operators obtained by Jimbo and Miwa using the quantum affine symmetry of the model, and of their adaptation to the isotropic case by Abada, Bougourzi and Si-Lakhal (correcting some overall factors). The four-spinon contribution to the first frequency moment sum rule at fixed momentum is calculated. This shows, as expected, that most of the remaining correlation weight above the known two-spinon part is carried by four-spinon states. Our results therefore provide an extremely accurate description of the exact structure factor.

  4. Ferrimagnetic states in S = 1/2 frustrated Heisenberg chains with period 3 exchange modulation

    NASA Astrophysics Data System (ADS)

    Hida, K.

    2007-04-01

    The ground state properties of the S = 1/2 frustrated Heisenberg chain with period 3 exchange modulation are investigated using the numerical diagonalization and density matrix renormalization group (DMRG) method. It is known that this model has a magnetization plateau at one third of the saturation magnetization Ms. On the other hand, the ground state is ferrimagnetic even in the absence of frustration if one of the nearest neighbour bond is ferromagnetic and the others are antiferromagnetic. In the present work, we show that this ferrimagnetic state continues to the region in which all bonds are antiferromagnetic if the frustration is strong. This state further continues to the above-mentioned 1/3 plateau state. In between, we also find the noncollinear ferrimagnetic phase in which the spontaneous magnetization is finite but less than Ms/3. The intuitive interpretation for the phase diagram is given and the physical properties of these phases are discussed.

  5. Renormalized entanglement in Heisenberg-Ising spin-1/2 chain with Dzyaloshinskii-Moriya interaction

    NASA Astrophysics Data System (ADS)

    Khan, Salman; Khan, Kalimullah

    2016-06-01

    The influence of the Dzyaloshinsky-Moriya (DM) interaction on entanglement in the one-dimensional spin-1/2 Heisenberg-Ising model is investigated via concurrence. The existence of two states, different in quantum properties and linked through a critical point by quantum phase transition, in the thermodynamic limit, are identified. The strong DM interaction delays quantum phase transition and hence shifts the boundary between the two phases to the region of the strong coupling constant. The increasing strength of the DM interaction strongly restores entanglement against its degradation arising from the increasing size of the system. The first derivative of the entanglement quantifier diverges to the critical point and is related directly to the divergence of the correlation length. The scaling behavior in the vicinity of the quantum critical point is also discussed.

  6. Dipolar order by disorder in the classical Heisenberg antiferromagnet on the kagome lattice.

    PubMed

    Chern, Gia-Wei; Moessner, R

    2013-02-15

    Ever since the experiments which founded the field of highly frustrated magnetism, the kagome Heisenberg antiferromagnet has been the archetypical setting for the study of fluctuation induced exotic ordering. To this day the nature of its classical low-temperature state has remained a mystery: the nonlinear nature of the fluctuations around the exponentially numerous harmonically degenerate ground states has not permitted a controlled theory, while its complex energy landscape has precluded numerical simulations at low temperature, T. Here we present an efficient Monte Carlo algorithm which removes the latter obstacle. Our simulations detect a low-temperature regime in which correlations asymptote to a remarkably small value as T→0. Feeding these results into an effective model and analyzing the results in the framework of an appropriate field theory implies the presence of long-range dipolar spin order with a tripled unit cell.

  7. Gaussian phase transition and critical exponents in spin-1 bond-alternative Heisenberg chains

    NASA Astrophysics Data System (ADS)

    Su, Yao Heng; Chen, Ai Min; Xiang, Chunhuan; Wang, Honglei; Xia, Cai-Juan; Wang, Jun

    2016-12-01

    The quantum Gaussian phase transition is investigated for the infinite spin-1 bond-alternative Heisenberg model in one spatial dimension. By using a tensor network representation with an infinite matrix product state approach, the ground state energy, bipartite entanglement entropy, non-local string order, and fidelity per lattice site are calculated to characterize the phase transition. At the quantum phase transition point, the scaling behavior of various physical observables with respect to the finite truncation dimension are discussed for the ground state wavefunctions. In addition, the central charge is extracted from the finite entanglement entropies and the finite correlation lengths. Furthermore, the various critical exponents of the string order are calculated. The characteristic critical exponents and the central charge determine the universality class of the phase transition.

  8. Optimal Control for Fast and Robust Generation of Entangled States in Anisotropic Heisenberg Chains

    NASA Astrophysics Data System (ADS)

    Zhang, Xiong-Peng; Shao, Bin; Zou, Jian

    2017-02-01

    Motivated by some recent results of the optimal control (OC) theory, we study anisotropic XXZ Heisenberg spin-1/2 chains with control fields acting on a single spin, with the aim of exploring how maximally entangled state can be prepared. To achieve the goal, we use a numerical optimization algorithm (e.g., the Krotov algorithm, which was shown to be capable of reaching the quantum speed limit) to search an optimal set of control parameters, and then obtain OC pulses corresponding to the target fidelity. We find that the minimum time for implementing our target state depending on the anisotropy parameter Δ of the model. Finally, we analyze the robustness of the obtained results for the optimal fidelities and the effectiveness of the Krotov method under some realistic conditions.

  9. New insight into the thermodynamics of Heisenberg ferromagnets as inferred from high-temperature series

    NASA Astrophysics Data System (ADS)

    Kuz'min, M. D.

    2017-02-01

    In search of a suitable equation of state for ferromagnets, we revise the information about the Heisenberg model obtainable from high-temperature series. Special attention is paid to the ratio χ3 /χ4 (where χ ⁢ and ⁢χ3 are the linear and cubic susceptibilities) related to Landau's quartic coefficient b. It is found in particular that both χ3 /χ4 and b tend to a finite limit as T →TC . This limit is small - an order of magnitude smaller than predicted by Weiss's molecular field and similar theories - but contrary to the common belief, nonzero. This implies a rejection of the generally accepted critical-point exponents and a return to those of Landau: α = 0 , β = 1/2, γ = 1 , etc.

  10. Flux Surface Variation of Impurity Density and Flows in the Pedestal Region

    NASA Astrophysics Data System (ADS)

    Churchill, Michael; Lipschultz, Bruce; Theiler, Christian; Alcator C-Mod Team

    2013-10-01

    Measured impurity density and flows in the pedestal region of Alcator C-Mod can deviate significantly on a flux surface from current model predictions. Comparing localized measurements at the low-field side (LFS) midplane and the high-field side (HFS) midplane, boron (B5 +) impurity density asymmetries larger than 10x are observed in H-mode plasmas, with larger densities at the HFS. The LFS density pedestal varies in position and width with varying plasma conditions, while the HFS impurity density profile remains rather fixed. Impurity density asymmetries are not observed in plasmas with small gradients, i.e L-mode, suggesting the drive for the asymmetry may be the strong gradients in the H-mode pedestal region. However, impurity density asymmetries are also absent in I-mode plasmas, despite the presence of a strong radial gradient in temperature (with no main ion density pedestal). This indicates an interplay between the gradient scale lengths of the main ion density and temperature in the drive of the impurity density asymmetry. Impurity flows in the pedestal show the opposite behavior; flows measured in H-mode plasmas are close to the expected in-out variation, while in I-mode they deviate significantly. Supported by USDoE award DE-FC02-99ER54512.

  11. Determining factors for the presence of impurities in selectively collected biowaste.

    PubMed

    Puig-Ventosa, Ignasi; Freire-González, Jaume; Jofra-Sora, Marta

    2013-05-01

    The presence of impurities in biodegradable waste (biowaste) causes problems with the management of waste, among which are additional costs derived from the need to improve pre-treatment of biowaste, loss of treatment capacity and the difficulty selling treated biowaste as compost owing to its low quality. When treated biowaste is used for soil conditioning it can also cause soil pollution. Understanding the reasons why impurities are in biowaste and the factors affecting the percentage of impurities present can be used to determine ways to minimise these negative effects. This article attempts to identify the main causes for the presence of impurities in biowaste. In order to do so, it carries out an empirical analysis of the level of impurities in biowaste from municipal waste collection in two steps. First, a bivariate analysis focuses on significant correlations between the presence of impurities and several variables. Second, the construction of an explanatory model based on the significant relations obtained in the first step, and on literature research, are used to check the stated hypothesis. The estimates demonstrate that the collection system, the global levels of separate collection, the urban density of the municipality and the requirement to use compostable bags may be the main drivers of impurity levels in biowaste.

  12. Quantification of quantum discord in a antiferromagnetic Heisenberg compound

    SciTech Connect

    Singh, H. Chakraborty, T. Mitra, C.

    2014-04-24

    An experimental quantification of concurrence and quantum discord from heat capacity (C{sub p}) measurement performed over a solid state system has been reported. In this work, thermodynamic measurements were performed on copper nitrate (CN, Cu(NO{sub 3}){sub 2}⋅2.5H{sub 2}O) single crystals which is an alternating antiferromagnet Heisenberg spin 1/2 system. CN being a weak dimerized antiferromagnet is an ideal system to investigate correlations between spins. The theoretical expressions were used to obtain concurrence and quantum discord curves as a function of temperature from heat capacity data of a real macroscopic system, CN.

  13. Q-operators for the open Heisenberg spin chain

    NASA Astrophysics Data System (ADS)

    Frassek, Rouven; Szécsényi, István M.

    2015-12-01

    We construct Q-operators for the open spin-1/2 XXX Heisenberg spin chain with diagonal boundary matrices. The Q-operators are defined as traces over an infinite-dimensional auxiliary space involving novel types of reflection operators derived from the boundary Yang-Baxter equation. We argue that the Q-operators defined in this way are polynomials in the spectral parameter and show that they commute with transfer matrix. Finally, we prove that the Q-operators satisfy Baxter's TQ-equation and derive the explicit form of their eigenvalues in terms of the Bethe roots.

  14. Fluctuation-dissipation ratio of the Heisenberg spin glass.

    PubMed

    Kawamura, Hikaru

    2003-06-13

    The fluctuation-dissipation (FD) relation of the three-dimensional Heisenberg spin glass with weak random anisotropy is studied by off-equilibrium Monte Carlo simulation. The numerically determined FD ratio exhibits a "one-step-like" behavior, the effective temperature of the spin-glass state being about twice the spin-glass transition temperature, T(eff) approximately 2T(g), irrespective of the bath temperature. The results are discussed in conjunction with the recent experiment by Hérisson and Ocio, and with the chirality scenario of the spin-glass transition.

  15. Valence bond and von Neumann entanglement entropy in Heisenberg ladders.

    PubMed

    Kallin, Ann B; González, Iván; Hastings, Matthew B; Melko, Roger G

    2009-09-11

    We present a direct comparison of the recently proposed valence bond entanglement entropy and the von Neumann entanglement entropy on spin-1/2 Heisenberg systems using quantum Monte Carlo and density-matrix renormalization group simulations. For one-dimensional chains we show that the valence bond entropy can be either less or greater than the von Neumann entropy; hence, it cannot provide a bound on the latter. On ladder geometries, simulations with up to seven legs are sufficient to indicate that the von Neumann entropy in two dimensions obeys an area law, even though the valence bond entanglement entropy has a multiplicative logarithmic correction.

  16. Bound States in Dimerized and Frustrated Heisenberg Chains

    NASA Astrophysics Data System (ADS)

    Bouzerar, G.; Sil, S.

    Using the Bond-Operator Technique (BOT), we have studied the low energy excitation spectrum of a frustrated dimerized antiferromagnetic Heisenberg chain. In particular, we have compared our analytical results with previous Exact Diagonalization (ED) data. Qualitatively, the BOT results are in good agreement with the ED data. And even a very good quantitative agreement is obtained in some parameter region. It is clearly shown that there is only one elementary excitation branch (lowest triplet branch) and that the two other well defined excitations which appear below the continuum, one singlet and one triplet, are bound states of two elementary triplets.

  17. Impurities and electronic localization in graphene bilayers

    NASA Astrophysics Data System (ADS)

    Ojeda Collado, H. P.; Usaj, Gonzalo; Balseiro, C. A.

    2015-01-01

    We analyze the electronic properties of bilayer graphene with Bernal stacking and a low concentration of adatoms. Assuming that the host bilayer lies on top of a substrate, we consider the case where impurities are adsorbed only on the upper layer. We describe nonmagnetic impurities as a single orbital hybridized with carbon's pz states. The effect of impurity doping on the local density of states with and without a gated electric field perpendicular to the layers is analyzed. We look for Anderson localization in the different regimes and estimate the localization length. In the biased system, the field-induced gap is partially filled by strongly localized impurity states. Interestingly, the structure, distribution, and localization length of these states depend on the field polarization.

  18. Removal of some impurities from carbon nanotubes

    NASA Astrophysics Data System (ADS)

    Feng, Yongcheng; Zhou, Gumin; Wang, Guoping; Qu, Meizhen; Yu, Zuolong

    2003-07-01

    A non-destructive mild oxidation method of removing some impurities from as-grown carbon nanotubes (CNTs), including single-wall carbon nanotubes (SWNTs) and multi-wall carbon nanotubes (MWNTs), by H 2O 2 oxidation and HCl treatment, has been investigated, and somewhat pure carbon nanotubes have been prepared. The CNTs from which some impurities were removed have been evaluated by transmission electron microscopy (TEM) and temperature programmed oxidation and gas chromatography (TPO-GC).

  19. Precipitating Chromium Impurities in Silicon Wafers

    NASA Technical Reports Server (NTRS)

    Salama, A. M.

    1982-01-01

    Two new treatments for silicon wafers improve solar-cell conversion efficiency by precipitating electrically-active chromium impurities. One method is simple heat treatment. Other involves laser-induced damage followed by similar heat treatment. Chromium is one impurity of concern in metallurgical-grade silicon for solar cells. In new treatment, chromium active centers are made electrically inactive by precipitating chromium from solid solution, enabling use of lower grade, lower cost silicon in cell manufacture.

  20. Gyrokinetic simulations of ion and impurity transport

    NASA Astrophysics Data System (ADS)

    Estrada-Mila, C.; Candy, J.; Waltz, R. E.

    2005-02-01

    A systematic study of turbulent particle and energy transport in both pure and multicomponent plasmas is presented. In this study, gyrokinetic results from the GYRO code [J. Candy and R. E. Waltz, J. Comput. Phys. 186, 545 (2003)] are supplemented with those from the GLF23 [R. E. Waltz, G. M. Staebler, W. Dorland et al., Phys. Plasmas 4, 2482 (1997)] transport model, as well as from quasilinear theory. Various results are obtained. The production of a particle pinch driven by temperature gradients (a thermal pinch) is demonstrated, and further shown to be weakened by finite electron collisionality. Helium transport and the effects of helium density gradient and concentration in a deuterium plasma are examined. Interestingly, it is found that the simple D-v (diffusion versus convective velocity) model of impurity flow is consistent with results obtained from nonlinear gyrokinetic simulations. Also studied is the transport in a 50-50 deuterium-tritium plasma, where a symmetry breaking is observed indicating the potential for fuel separation in a burning plasma. Quasilinear theory together with linear simulations shows that the symmetry breaking which enhances the tritium confinement arises largely from finite-Larmor-radius effects. To justify the numerical methods used in the paper, a variety of linear benchmarks and nonlinear grid refinement studies are detailed.

  1. Transport of Impurity Ions in the Wendelstein 7-AS Stellarator Plasma

    SciTech Connect

    Burhenn, Rainer; Baldzuhn, Juergen; Beidler, Craig; Brakel, Rudolf; Ehmler, Hartmut; Giannone, Louis; Grigull, Peter; Hirsch, Matthias; Knauer, Jens; Krychowiak, Maciej; Maassberg, Henning; McCormick, Kent; Pasch, Ekkehard; Weller, Arthur; Ida, Katsumi

    2006-01-15

    The impact of global plasma parameters on impurity transport in the stellarator W7-AS was investigated by laser blow-off technique. Both, density and heating power were identified to have a strong influence on impurity confinement {tau}{sub I} {approx} n{sub e}{sup 1.2}/P{sub ECRH}{sup 0.8}. In spite of stationary conditions at lower densities, an increasing trend for accumulation was observed at plasma densities beyond 5{center_dot}1019 m-3 due to reduction of the diffusion coefficients. Up to densities of at least 9{center_dot}1019 m-3, launching of electron cyclotron resonance heating (ECRH) power of 1.2 MW is able to counteract the impurity accumulation by deterioration of the impurity confinement with heating power according to the scaling law as given above. In neutral beam injection (NBI) heated plasmas at densities higher than 1{center_dot}1020m-3, long confinement times were observed, often accompanied by loss of density control and degradation of plasma energy due to increasing radiation losses. The installation of island divertor allowed a general extension of the range of accessible densities up to 4{center_dot}1020m-3: beyond a certain power-dependent threshold density (1.5-2.1{center_dot}1020m-3), the plasma enters the High Density H-mode (HDH) regime and the impurity confinement time drops to values comparable to the energy confinement time. High density plasmas could be sustained quasi-stationary with a low level of impurity radiation. The favourable impurity behavior goes along with a reduction of the inward impurity convection in the core plasma and possible changes in the edge transport. For the characterization of the general impurity behavior in W7-AS plasmas the usual transport models for axisymmetric devices are not sufficient and additional stellarator specific processes have to be considered.

  2. Structure and vibrations of different charge Ge impurity in α-quartz

    SciTech Connect

    Kislov, A. N. Mikhailovich, A. P. Zatsepin, A. F.

    2014-10-21

    Atomic structure and localized vibrations of α‐SiO{sub 2}:Ge are studied using computer modeling techniques. The simulation was carried out by the lattice dynamics calculation of the local density of vibrational states. Local structures parameters are calculated, localized symmetrized vibrations frequency caused by Ge impurity in different charge states are defined. The movements of atoms located near Ge impurity are analyzed and their contribution into localized vibrations of different type is evaluated.

  3. Numerical study of magnetization plateaus in the spin-1/2 Heisenberg antiferromagnet on the checkerboard lattice

    NASA Astrophysics Data System (ADS)

    Capponi, Sylvain

    2017-01-01

    We present numerical evidence that the spin-1/2 Heisenberg model on the two-dimensional checkerboard lattice exhibits several magnetization plateaus for m =0 , 1 /4 , 1 /2 , and 3 /4 , where m is the magnetization normalized by its saturation value. These incompressible states correspond to somewhat similar valence-bond crystal phases that break lattice symmetries, though they are different from the already established plaquette phase for m =0 . Our results are based on exact diagonalization as well as density-matrix renormalization-group large-scale simulations and interpreted in terms of simple parameter-free trial wave functions.

  4. Emergence of Long Period Antiferromagnetic Orders from Haldane Phase in S=1 Heisenberg Chains with D-Modulation

    NASA Astrophysics Data System (ADS)

    Hida, Kazuo; Chen, Wei

    2005-07-01

    The effect of spatial modulation of the single-site anisotropy D on the ground state of the S=1 Heisenberg chains is investigated. In the case of period 2 modulation, it is found that the phase diagram contains the Haldane phase, large-D phase, Néel phase of udud-type and u0d0-type. It is shown that the hidden antiferromagnetic order in the Haldane phase compatible with the spatial modulation of D-term get frozen resulting in the emergence of various types of Néel orders. The investigation of the model with longer period D-modulation also confirms this picture.

  5. Effect of dilute strongly pinning impurities on charge density waves

    NASA Astrophysics Data System (ADS)

    Okamoto, Jun-ichi; Millis, Andrew J.

    2015-05-01

    We study theoretically the effects of strong pinning centers on a charge density wave in the limit that the charge density wave coherence length is shorter than the average interimpurity distance. An analysis based on a Ginzburg-Landau model shows that long-range forces arising from the elastic response of the charge density wave induce a kind of collective pinning which suppresses impurity-induced phase fluctuations, leading to a long-range ordered ground state. The correlations induced by impurities are characterized by a length scale parametrically longer than the average interimpurity distance. Long-wavelength fluctuations are found to be gapped, implying the stability of the ground state. We also present Monte Carlo simulations that confirm the basic features of the analytical results.

  6. Effect of copper impurity on polycrystalline silicon solar cells

    NASA Technical Reports Server (NTRS)

    Daud, T.; Koliwad, K. M.

    1978-01-01

    The presence of copper impurity, up to 10 to the 15th atoms/cc, in single crystal silicon has been shown to have no deleterious effect on the p-n junction solar cell performance. However, in polycrystalline silicon, copper atoms tend to migrate to the defect sites because of the structural sensitive properties of copper. This study was undertaken to investigate the influence of this behavior of copper impurity on the performance of p-n junction solar cells fabricated from structurally imperfect silicon. Two sets of polycrystalline silicon substrates containing copper were examined. In one set of samples, copper was incorporated during growth, whereas in the other, copper was diffused. Solar cells were fabricated on both the sets of substrates by a standard process. Dark and light I-V and spectral response characteristics of the cells were measured and compared with copper-free polycrystalline silicon solar cells. The results and the model are discussed.

  7. Linearized pseudo-Einstein equations on the Heisenberg group

    NASA Astrophysics Data System (ADS)

    Barletta, Elisabetta; Dragomir, Sorin; Jacobowitz, Howard

    2017-02-01

    We study the pseudo-Einstein equation R11bar = 0 on the Heisenberg group H1 = C × R. We consider first order perturbations θɛ =θ0 + ɛ θ and linearize the pseudo-Einstein equation about θ0 (the canonical Tanaka-Webster flat contact form on H1 thought of as a strictly pseudoconvex CR manifold). If θ =e2uθ0 the linearized pseudo-Einstein equation is Δb u - 4 | Lu|2 = 0 where Δb is the sublaplacian of (H1 ,θ0) and L bar is the Lewy operator. We solve the linearized pseudo-Einstein equation on a bounded domain Ω ⊂H1 by applying subelliptic theory i.e. existence and regularity results for weak subelliptic harmonic maps. We determine a solution u to the linearized pseudo-Einstein equation, possessing Heisenberg spherical symmetry, and such that u(x) → - ∞ as | x | → + ∞.

  8. Uncertainty in Bohr's response to the Heisenberg microscope

    NASA Astrophysics Data System (ADS)

    Tanona, Scott

    2004-09-01

    In this paper, I analyze Bohr's account of the uncertainty relations in Heisenberg's gamma-ray microscope thought experiment and address the question of whether Bohr thought uncertainty was epistemological or ontological. Bohr's account seems to allow that the electron being investigated has definite properties which we cannot measure, but other parts of his Como lecture seem to indicate that he thought that electrons are wave-packets which do not have well-defined properties. I argue that his account merges the ontological and epistemological aspects of uncertainty. However, Bohr reached this conclusion not from positivism, as perhaps Heisenberg did, but because he was led to that conclusion by his understanding of the physics in terms of nonseparability and the correspondence principle. Bohr argued that the wave theory from which he derived the uncertainty relations was not to be taken literally, but rather symbolically, as an expression of the limited applicability of classical concepts to parts of entangled quantum systems. Complementarity and uncertainty are consequences of the formalism, properly interpreted, and not something brought to the physics from external philosophical views.

  9. Modeling CO{sub 2}-Brine-Rock Interaction Including Mercury and H{sub 2}S Impurities in the Context of CO{sub 2} Geologic Storage

    SciTech Connect

    Spycher, N.; Oldenburg, C. M.

    2014-01-01

    This study uses modeling and simulation approaches to investigate the impacts on injectivity of trace amounts of mercury (Hg) in a carbon dioxide (CO{sub 2}) stream injected for geologic carbon sequestration in a sandstone reservoir at ~2.5 km depth. At the range of Hg concentrations expected (7-190 ppbV, or ~ 0.06-1.6 mg/std.m{sup 3}CO{sub 2}), the total volumetric plugging that could occur due to complete condensation of Hg, or due to complete precipitation of Hg as cinnabar, results in a very small porosity change. In addition, Hg concentration much higher than the concentrations considered here would be required for Hg condensation to even occur. Concentration of aqueous Hg by water evaporation into CO{sub 2} is also unlikely because the higher volatility of Hg relative to H{sub 2}O at reservoir conditions prevents the Hg concentration from increasing in groundwater as dry CO{sub 2} sweeps through, volatilizing both H{sub 2}O and Hg. Using a model-derived aqueous solution to represent the formation water, batch reactive geochemical modeling show that the reaction of the formation water with the CO{sub 2}-Hg mixture causes the pH to drop to about 4.7 and then become buffered near 5.2 upon reaction with the sediments, with a negligible net volume change from mineral dissolution and precipitation. Cinnabar (HgS(s)) is found to be thermodynamically stable as soon as the Hg-bearing CO{sub 2} reacts with the formation water which contains small amounts of dissolved sulfide. Liquid mercury (Hg(l)) is not found to be thermodynamically stable at any point during the simulation. Two-dimensional radial reactive transport simulations of CO{sub 2} injection at a rate of 14.8 kg/s into a 400 m-thick formation at isothermal conditions of 106°C and average pressure near 215 bar, with varying amounts of Hg and H{sub 2}S trace gases, show generally that porosity changes only by about ±0.05% (absolute, i.e., new porosity = initial porosity ±0.0005) with Hg predicted to readily

  10. Progress in nonmagnetic impurity doping studies on Fe-based superconductors

    NASA Astrophysics Data System (ADS)

    Li, Jun; Guo, Yan-Feng; Yang, Zhao-Rong; Yamaura, Kazunari; Takayama-Muromachi, Eiji; Wang, Hua-Bing; Wu, Pei-Heng

    2016-05-01

    We review the progress of nonmagnetic impurity doping studies on Fe-based superconductors. On the theoretical side, two highly promising candidates for the pairing symmetry order parameter, i.e. the multi-gap s ++ and s ± wave models, have been proposed but continuously debated. The debate arises because of the complex gap structure and exceptional magnetic and metallic behaviors of Fe-based superconductors, which may vary the influence of nonmagnetic defects in the chemical potential, impurity disorder, inter- and intra-band scattering strength, and electron localization. This creates difficulties in directly obtaining the most important information for understanding the symmetry order parameter. Experimentally, nonmagnetic impurity substitution studies have been widely carried out, which have provided very useful insights. We review herein the various nonmagnetic impurity doping experiments, including the controlled defects within the superconducting Fe2 X 2 planes through sample quality improvement, single impurity effects on the electronic state and local moment, the magnetic response of the Fe2 X 2 planes both on the macroscopic scale as the antiferromagnetic state and the local scale of moment, as well as the significant effect of modifying the transport properties. The experiments enable us to qualitatively analyze the nonmagnetic impurity effects on the superconducting state for many Fe-based superconductors. We also propose herein some strategies for nonmagnetic impurity doping study. As an important model for explaining the nonmagnetic impurity doping effects, the pair-breaking model is compared with various theoretical approaches via analysis of the pair-breaking rates of various Fe-superconductors.

  11. Relative influence of surface states and bulk impurities on the electrical properties of Ge nanowires.

    PubMed

    Zhang, Shixiong; Hemesath, Eric R; Perea, Daniel E; Wijaya, Edy; Lensch-Falk, Jessica L; Lauhon, Lincoln J

    2009-09-01

    We quantitatively examine the relative influence of bulk impurities and surface states on the electrical properties of Ge nanowires with and without phosphorus (P) doping. The unintentional impurity concentration in nominally undoped Ge nanowires is less than 2 x 10(17) cm(-3) as determined by atom probe tomography. Surprisingly, P doping of approximately 10(18) cm(-3) reduces the nanowire conductivity by 2 orders of magnitude. By modeling the contributions of dopants, impurities, and surface states, we confirm that the conductivity of nominally undoped Ge nanowires is mainly due to surface state induced hole accumulation rather than impurities introduced by catalyst. In P-doped nanowires, the surface states accept the electrons generated by the P dopants, reducing the conductivity and leading to ambipolar behavior. In contrast, intentional surface-doping results in a high conductivity and recovery of n-type characteristics.

  12. Binding of holes to magnetic impurities in a strongly correlated system

    SciTech Connect

    Poilblanc, D.; Scalapino, D.J.; Hanke, W. )

    1994-11-01

    The effect of a magnetic ([ital S]=1/2) impurity coupled to a two-dimensional system of correlated electrons (described by the [ital t]-[ital J] model) is studied by exact diagonalizations. It is found that, if the exchange coupling of the impurity with the neighboring spins is ferromagnetic or weakly antiferromagnetic, an extra hole can form bound states of different spatial symmetries with the impurity extending to a few lattice spacings. The binding energy is maximum when the impurity is completely decoupled (vacancy) and vanishes for an antiferromagnetic coupling exceeding [similar to]0.3[ital J]. Several peaks appear in the single-hole spectral function below the lower edge of the quasiparticle band as signatures of the [ital d]-, [ital s]-, and [ital p]-wave bound states.

  13. Impurity effects on electrical conductivity of doped bilayer graphene in the presence of a bias voltage

    NASA Astrophysics Data System (ADS)

    E, Lotfi; H, Rezania; B, Arghavaninia; M, Yarmohammadi

    2016-07-01

    We address the electrical conductivity of bilayer graphene as a function of temperature, impurity concentration, and scattering strength in the presence of a finite bias voltage at finite doping, beginning with a description of the tight-binding model using the linear response theory and Green’s function approach. Our results show a linear behavior at high doping for the case of high bias voltage. The effects of electron doping on the electrical conductivity have been studied via changing the electronic chemical potential. We also discuss and analyze how the bias voltage affects the temperature behavior of the electrical conductivity. Finally, we study the behavior of the electrical conductivity as a function of the impurity concentration and scattering strength for different bias voltages and chemical potentials respectively. The electrical conductivity is found to be monotonically decreasing with impurity scattering strength due to the increased scattering among electrons at higher impurity scattering strength.

  14. Survey of Key Parameters of Impurities in Aluminum: Diffusion Coefficients, Solubility, and Liquidus Slopes

    NASA Astrophysics Data System (ADS)

    Pearce, Jonathan V.

    2016-12-01

    Impurities represent in many cases the largest contribution to the uncertainty associated with fixed points of the International Temperature Scale of 1990 (ITS-90). The effect of impurities on the solidification temperature of ITS-90 metals can be characterized by the liquidus slope, the values of which have recently been characterized for a large number of systems. Two other key parameters are the diffusion coefficient, which provides information on how rapidly diffusion, and hence mixing, proceeds, as well as on the validity of the Scheil model of solidification; and the solubility, which provides information on how much impurity is actually dissolved and hence participates in affecting the solidification temperature. In this study, a comprehensive survey is presented of liquidus slopes, together with a survey of 237 diffusion coefficients and 274 values for the solubility of impurities in both liquid and solid aluminum.

  15. Classification of illicit heroin by UPLC-Q-TOF analysis of acidic and neutral manufacturing impurities.

    PubMed

    Liu, Cuimei; Hua, Zhendong; Bai, Yanping

    2015-12-01

    The illicit manufacture of heroin results in the formation of trace levels of acidic and neutral manufacturing impurities that provide valuable information about the manufacturing process used. In this work, a new ultra performance liquid chromatography-quadrupole-time of flight mass spectrometry (UPLC-Q-TOF) method; that features high resolution, mass accuracy and sensitivity for profiling neutral and acidic heroin manufacturing impurities was developed. After the UPLC-Q-TOF analysis, the retention times and m/z data pairs of acidic and neutral manufacturing impurities were detected, and 19 peaks were found to be evidently different between heroin samples from "Golden Triangle" and "Golden Crescent". Based on the data set of these 19 impurities in 150 authentic heroin samples, classification of heroin geographic origins was successfully achieved utilizing partial least squares discriminant analysis (PLS-DA). By analyzing another data set of 267 authentic heroin samples, the developed discrimiant model was validated and proved to be accurate and reliable.

  16. Theoretical Studies of the Interaction of Excitons with Charged Impurities in Single-Walled Carbon Nanotubes

    NASA Astrophysics Data System (ADS)

    Tayo, Benjamin O.

    A fundamental theory of the electronic and optical properties of semiconductors shows the importance of impurities, which are often unavoidable and can alter intrinsic properties of semiconductor materials substantially. While the subject of impurity doping is well understood in bulk semiconductors, the role and impact of doping in low dimensional materials like carbon nanotubes is still under investigation and there exists significant debate on the exact nature of electronic impurity levels in single-walled carbon nanotubes associated with adatoms. In this work, we address the role of impurities in single-walled carbon nanotubes. A simple model is developed for studying the interaction of bright (singlet) excitons in semiconducting single-wall nanotubes with charged impurities. The model reveals a red shift in the energy of excitonic states in the presence of an impurity, thus indicating binding of excitons in the impurity potential well. Signatures of several bound states were found in the absorption spectrum below the onset of excitonic optical transitions in the bare nanotube. The dependence of the binding energy on the model parameters, such as impurity charge and position, was determined and analytical fits were derived for a number of tubes of different diameter. The nanotube family splitting is seen in the diameter dependence, gradually decreasing with the diameter. By calculating the partial absorption coefficient for a small segment of nanotube the local nature of the wave function of the bound states was derived. Our studies provide useful insights into the role of the physical environment (here, a charged impurity atom) in the manipulation of the excited states of carbon nanotubes. We performed very detailed calculations of the electronic and optical properties of carbon nanotubes in the presence of an immobile impurity atom, thus going beyond previous many-body perturbation theory (MBPT) studies in which the carbon nanotubes were considered in vacuum

  17. Relation of the nonlinear Heisenberg algebras in two dimensions with linear ones

    NASA Astrophysics Data System (ADS)

    Chung, Won Sang

    2015-07-01

    In this paper, we discuss the relation of the nonlinear Heisenberg algebras in two dimensions with linear ones following the Nowicki and Tkachuk's approach for one-dimensional case. For one-dimensional harmonic oscillator, we obtain the solution explicitly. For the nonlinear Heisenberg algebras in two dimensions, we introduce two generators to transform this algebra into the linear one. For the linear version of the nonlinear Heisenberg algebras in two dimensions, we obtain the eigenfunction for the position and angular momentum operator and solve the harmonic oscillator problem in two dimensions.

  18. Effect of zinc impurity on silicon solar-cell efficiency

    NASA Technical Reports Server (NTRS)

    Sah, C.-T.; Chan, P. C. H.; Wang, C.-K.; Yamakawa, K. A.; Lutwack, R.; Sah, R. L.-Y.

    1981-01-01

    Zinc is a major residue impurity in the preparation of solar-grade silicon material by the zinc vapor reduction of silicon tetrachloride. This paper projects that in order to get a 17-percent AM1 cell efficiency for the Block IV module of the Low-Cost Solar Array Project, the concentration of the zinc recombination centers in the base region of silicon solar cells must be less than 4 x 10 to the 11th Zn/cu cm in the p-base n+/p/p+ cell and 7 x 10 to the 11th Zn/cu cm in the n-base p+/n/n+ cell for a base dopant impurity concentration of 5 x 10 to the 14 atoms/cu cm. If the base dopant impurity concentration is increased by a factor of 10 to 5 x 10 to the 15th atoms/cu cm, then the maximum allowable zinc concentration is increased by a factor of about two for a 17-percent AM1 efficiency. The thermal equilibrium electron and hole recombination and generation rates at the double-acceptor zinc centers are obtained from previous high-field measurements as well as new measurements at zero field described in this paper. These rates are used in the exact dc-circuit model to compute the projections.

  19. Periodically driven Kondo impurity in nonequilibrium steady states

    NASA Astrophysics Data System (ADS)

    Iwahori, Koudai; Kawakami, Norio

    2016-12-01

    We study the nonequilibrium dynamics of a periodically driven anisotropic Kondo impurity model. The periodic time dependence is introduced for a local magnetic field which couples to the impurity spin and also for an in-plane exchange interaction. We obtain the exact results on the time evolution for arbitrary periodic time dependence at the special point in the parameter space known as the Toulouse limit. We first consider a specific case where the local magnetic field is periodically switched on and off. When the driving period is much shorter than the inverse of the Kondo temperature, an intriguing oscillating behavior (resonance phenomenon) emerges in the time average of the impurity spin polarization with increasing the local magnetic field intensity. By taking the high-frequency limit of the external driving, we elucidate that the system recovers the translational invariance in time and can be described by a mixture of the zero-temperature and infinite-temperature properties. In certain cases, the system is governed by either zero-temperature or infinite-temperature properties and, therefore, can be properly described by the corresponding equilibrium state.

  20. Infrared spectrometric measurement of impurities in highly enriched 'Si28'

    NASA Astrophysics Data System (ADS)

    Zakel, S.; Wundrack, S.; Niemann, H.; Rienitz, O.; Schiel, D.

    2011-04-01

    Within the scope of re-determining the Avogadro constant, the content of impurities in ultra-pure, mono-isotopically enriched silicon 'Si28' was measured by infrared spectrometry. The calibration factors required for the calculation of the concentrations from the maximum absorption coefficients had to be determined in this context for the isotopically enriched material. For this purpose a model was prepared, which enables conversion of the factors for Si with natural isotopic abundance. On the basis of these results, the concentrations of the three most decisive impurities in the enriched material were determined. These are oxygen atoms on interstitial sites and substituting carbon and boron atoms which occupy silicon sites. Whereas carbon and oxygen were measured in accordance with standardized procedures modified for the particular metrological use, the absorption measurement of the boron was carried out differently to the conventional standard. The concentrations determined for the three types of crystal impurities are high enough to make a correction of the lattice parameter for the 'Si28' material necessary.

  1. Satellite Water Impurity Marker (SWIM) for predicting seasonal cholera outbreaks

    NASA Astrophysics Data System (ADS)

    Jutla, A. S.; Akanda, A. S.; Islam, S.

    2011-12-01

    Prediction of outbreaks of cholera, a deadly water related disease, remains elusive. Since coastal brackish water provides a natural ecological niche for cholera bacteria and because a powerful evidence of new biotypes is emerging, it is highly unlikely that cholera will be fully eradicated. Therefore, it is necessary to develop cholera prediction model with several months' of lead time. Satellite based estimates of chlorophyll, a surrogate for phytoplankton abundance, has been associated with proliferation of cholera bacteria. However, survival of cholera bacteria in a variety of coastal ecological environment put constraints on predictive abilities of chlorophyll algorithm since it only measures greenness in coastal waters. Here, we propose a new remote sensing reflectance based statistical index: Satellite Water Impurity Marker, or SWIM. This statistical index estimates impurity levels in the coastal waters and is based on the variability observed in the difference between the blue (412nm) and green (555nm) wavelengths in coastal waters. The developed index is bounded between clear and impure water and shows the ability to predict cholera outbreaks in the Bengal Delta with a predicted r2 of 78% with two months lead time. We anticipate that a predictive system based on SWIM will provide essential lead time allowing effective intervention and mitigation strategies to be developed for other cholera endemic regions of the world.

  2. Transport analysis of tungsten impurity in ITER

    NASA Astrophysics Data System (ADS)

    Murakami, Y.; Amano, T.; Shimizu, K.; Shimada, M.

    2003-03-01

    The radial distribution of tungsten impurity in ITER is calculated by using the 1.5D transport code TOTAL coupled with NCLASS, which can solve the neo-classical impurity flux considering arbitrary aspect ratio and collisionality. An impurity screening effect is observed when the density profile is flat and the line radiation power is smaller than in the case without impurity transport by a factor of 2. It is shown that 90 MW of line radiation power is possible without significant degradation of plasma performance ( HH98( y,2) ˜1) when the fusion power is 700 MW (fusion gain Q=10). The allowable tungsten density is about 7×10 15/m 3, which is 0.01% of the electron density and the increase of the effective ionic charge Zeff is about 0.39. In this case, the total radiation power is more than half of the total heating power 210 MW, and power to the divertor region is less than 100 MW. This operation regime gives an opportunity for high fusion power operation in ITER with acceptable divertor conditions. Simulations for the case with an internal transport barrier (ITB) are also performed and it is found that impurity shielding by an ITB is possible with density profile control.

  3. Gettering of metal impurities in silicon

    SciTech Connect

    Schroeter, W.; Spiecker, E.; Apel, M.

    1995-08-01

    Gettering means the removal of metallic impurities from the device-active area of the wafer by transport to a predesigned region-called gettering layer (GL). We introduce an interface at z = d{sub GL}, at which the effect of the gettering mechanism on the metal impurity distribution in the wafer is quantified, e.g. by specifying currents or by interfacial reactions of metal impurities, self interstitials etc. between GL and wafer. In response metal impurities will diffuse out of the wafer into the gettering layer. Following such a concept, in general three species of the metal impurity (M) are involved in gettering: M{sub p} {l_arrow} M{sub i} {l_arrow} M{sub GL}. M{sub p} denotes immobile species in the wafer, which are precipitated into suicides or segregated at extended defects or whose diffusivity is too small to contribute noticeably to transport during the gettering procedure - like many substitutional metal species.

  4. Impact of impurities on IC50 values of P450 inhibitors.

    PubMed

    Huang, Zeqi

    2011-08-01

    During early drug discovery, the synthetic pathways for test compounds are not well defined and impurities in the test compounds are inevitable. Compounds undergo serial screening tests at this stage to assess their biological activities and drug-like properties. Impurities in the test compounds can produce false positive results and therefore complicate the interpretation of data. P450 inhibition is one of the screens used in the early drug discovery process to assess the potential of drug-drug interactions caused by the inhibition of P450 enzymes. The impact of impurities on P450 inhibition has not been investigated. In this study, the impact of impurities on CYP2D6 IC(50) values was evaluated using model compounds. Cimetidine was chosen as the test compound. Quinidine, fluoxetine, fluvoxamine, and ibuprofen were chosen to represent impurities as they inhibit CYP2D6 to varying degrees. The IC(50) values of these model impurities for CYP2D6 were 0.11 µM, 0.98 µM, 13.4 µM, and >100 µM, respectively. Impurities with potent CYP2D6 inhibition, such as quinidine, can significantly decrease the apparent IC(50) value for the mixture. With the addition of only 2% quinidine to cimetidine (mol/mol), the apparent IC(50) value of cimetidine decreased from 98 µM to 4.4 µM. With the addition of 10% quinidine, the apparent IC(50) decreased to 1.04 µM. Such a significant decrease in apparent IC(50) values can produce a false alert and cause the inappropriate elimination of good compounds at an early stage. Impur6ities with low inhibitory potential, such as fluvoxamine and ibuprofen, did not cause a significant change in apparent IC(50) values. An impurity can have a similar effect on the IC(50) values for inhibition of other biological activities. The effect of an impurity on apparent IC(50) values can be predicted by using a simulation curve if the potency of the impurity is characterized.

  5. DETECTING LOW-LEVEL SYNTHESIS IMPURITIES IN MODIFIED PHOSPHOROTHIOATE OLIGONUCLEOTIDES USING LIQUID CHROMATOGRAPHY – HIGH RESOLUTION MASS SPECTROMETRY

    PubMed Central

    Nikcevic, Irena; Wyrzykiewicz, Tadeusz K.; Limbach, Patrick A.

    2010-01-01

    Summary An LC-MS method based on the use of high resolution Fourier transform ion cyclotron resonance mass spectrometry (FTIRCMS) for profiling oligonucleotides synthesis impurities is described. Oligonucleotide phosphorothioatediesters (phosphorothioate oligonucleotides), in which one of the non-bridging oxygen atoms at each phosphorus center is replaced by a sulfur atom, are now one of the most popular oligonucleotide modifications due to their ease of chemical synthesis and advantageous pharmacokinetic properties. Despite significant progress in the solid-phase oligomerization chemistry used in the manufacturing of these oligonucleotides, multiple classes of low-level impurities always accompany synthetic oligonucleotides. Liquid chromatography-mass spectrometry has emerged as a powerful technique for the identification of these synthesis impurities. However, impurity profiling, where the entire complement of low-level synthetic impurities is identified in a single analysis, is more challenging. Here we present an LC-MS method based the use of high resolution-mass spectrometry, specifically Fourier transform ion cyclotron resonance mass spectrometry (FTIRCMS or FTMS). The optimal LC-FTMS conditions, including the stationary phase and mobile phases for the separation and identification of phosphorothioate oligonucleotides, were found. The characteristics of FTMS enable charge state determination from single m/z values of low-level impurities. Charge state information then enables more accurate modeling of the detected isotopic distribution for identification of the chemical composition of the detected impurity. Using this approach, a number of phosphorothioate impurities can be detected by LC-FTMS including failure sequences carrying 3′-terminal phosphate monoester and 3′-terminal phosphorothioate monoester, incomplete backbone sulfurization and desulfurization products, high molecular weight impurities, and chloral, isobutyryl, and N3 (2-cyanoethyl) adducts

  6. Strong quantum scarring by local impurities

    NASA Astrophysics Data System (ADS)

    Luukko, Perttu J. J.; Drury, Byron; Klales, Anna; Kaplan, Lev; Heller, Eric J.; Räsänen, Esa

    2016-11-01

    We discover and characterise strong quantum scars, or quantum eigenstates resembling classical periodic orbits, in two-dimensional quantum wells perturbed by local impurities. These scars are not explained by ordinary scar theory, which would require the existence of short, moderately unstable periodic orbits in the perturbed system. Instead, they are supported by classical resonances in the unperturbed system and the resulting quantum near-degeneracy. Even in the case of a large number of randomly scattered impurities, the scars prefer distinct orientations that extremise the overlap with the impurities. We demonstrate that these preferred orientations can be used for highly efficient transport of quantum wave packets across the perturbed potential landscape. Assisted by the scars, wave-packet recurrences are significantly stronger than in the unperturbed system. Together with the controllability of the preferred orientations, this property may be very useful for quantum transport applications.

  7. Strong quantum scarring by local impurities

    PubMed Central

    Luukko, Perttu J. J.; Drury, Byron; Klales, Anna; Kaplan, Lev; Heller, Eric J.; Räsänen, Esa

    2016-01-01

    We discover and characterise strong quantum scars, or quantum eigenstates resembling classical periodic orbits, in two-dimensional quantum wells perturbed by local impurities. These scars are not explained by ordinary scar theory, which would require the existence of short, moderately unstable periodic orbits in the perturbed system. Instead, they are supported by classical resonances in the unperturbed system and the resulting quantum near-degeneracy. Even in the case of a large number of randomly scattered impurities, the scars prefer distinct orientations that extremise the overlap with the impurities. We demonstrate that these preferred orientations can be used for highly efficient transport of quantum wave packets across the perturbed potential landscape. Assisted by the scars, wave-packet recurrences are significantly stronger than in the unperturbed system. Together with the controllability of the preferred orientations, this property may be very useful for quantum transport applications. PMID:27892510

  8. Characteristics of impurity-induced pseudogap

    NASA Astrophysics Data System (ADS)

    Numata, Yoshinori; Uto, Tatsuro; Matuda, Azusa

    2016-05-01

    We have performed STM/STS measurements on a single crystal of Bi2.1Sr1.9Ca (Cu1-xCox) 2O8+δ (Co-Bi2212), to reveal impurity effects on the pseudogap in cuprate high-Tc superconductors. We report a drastic change in the temperature dependence of a pseudogap and in the density of states (DOS) modulation with a 4a period, in a certain doping range. In the Co 4% substituted samples, the pseudogap gradually closed like a gap of a BCS superconductor for slightly overdoped and overdoped regime, while their low temperature values were enhanced due to impurity. In addition, a disappearance of a 4a periodic modulation and a development of new modulation were observed in the DOS spatial distribution. These results indicate an intimate relation between the DOS modulation and the pseudogap, and qualitative difference in the impurity enhanced pseudogap and conventional one.

  9. Impurities in nonlinear optical oxide crystals

    NASA Astrophysics Data System (ADS)

    Morris, Patricia A.

    1990-11-01

    Impurities in nonlinear optical oxide crystals can affect many of the properties for device applications. The structures of typical crystals are tolerant with respect to occupancy and are nonstoichiometric on the cation sublattices (e.g. the A sublattice in crystals with the general formula AMO 3). This may, at least in part, be due to the presence of the relatively strong covalent nature of the acentric oxide groups determining the nonlinear optical properties. These circumstances make the incorporation of impurities into the lattice relatively easy and result in large distribution coefficients for many impurities. Generally, little purification during growth will occur with respect to these impurities and therefore, it is usually necessary to purify the starting materials of any unwanted ions. Chemical or powder processing and firing procedures can be used to prevent any contamination of the crystal growth precursors by common impurities (e.g. Si, Al, Fe, Ca, Na, K, Mg, Cl, and S) at a level of <10 parts per million total concentration. A combination of analytical techniques, including those which require little or no sample preparation (e.g. secondary ion mass spectrometry, neutron activation analysis, or laser microprobe mass spectrometry), should be used to determine the impurities present in a material. For example, the effects of protons incorporated (OH -) in the lattice of these crystals can be very detrimental and can be detected using infrared spectroscopy. The growth of many of these crystals requires flux techniques, but the temperature dependence of any nonstoichiometry present and of the distribution coefficients make the use of slow cooling techniques generally not recommended when uniformity of properties is required.

  10. Pauli-Heisenberg Oscillations in Electron Quantum Transport.

    PubMed

    Thibault, Karl; Gabelli, Julien; Lupien, Christian; Reulet, Bertrand

    2015-06-12

    We measure the current fluctuations emitted by a normal-metal-insulator-normal-metal tunnel junction with a very wide bandwidth, from 0.3 to 13 GHz, down to very low temperature T=35  mK. This allows us to perform the spectroscopy (i.e., measure the frequency dependence) of thermal noise (no dc bias, variable temperature) and shot noise (low temperature, variable dc voltage bias). Because of the very wide bandwidth of our measurement, we deduce the current-current correlator in the time domain. We observe the thermal decay of this correlator as well as its oscillations with a period h/eV, a direct consequence of the effect of the Pauli and Heisenberg principles in quantum electron transport.

  11. Experimental estimation of discord in an antiferromagnetic Heisenberg compound

    NASA Astrophysics Data System (ADS)

    Singh, H.; Chakraborty, T.; Panigrahi, P. K.; Mitra, C.

    2015-03-01

    Temperature-dependent static magnetic susceptibility and heat capacity data were employed to quantify quantum discord in copper nitrate which is a spin 1/2 antiferromagnetic Heisenberg system. With the help of existing theoretical formulations, quantum discord, mutual information, and purely classical correlation were estimated as a function of temperature using the experimental data. The experimentally quantified correlations estimated from susceptibility and heat capacity data are consistent with each other, and they exhibit a good match with theoretical predictions. Violation of Bell's inequality was also checked using the static magnetic susceptibility as well as heat capacity data. Quantum discord estimated from magnetic susceptibility as well as heat capacity data is found to be present in the thermal states of the system even when the system is in a separable state.

  12. Heisenberg-limited atom clocks based on entangled qubits.

    PubMed

    Kessler, E M; Kómár, P; Bishof, M; Jiang, L; Sørensen, A S; Ye, J; Lukin, M D

    2014-05-16

    We present a quantum-enhanced atomic clock protocol based on groups of sequentially larger Greenberger-Horne-Zeilinger (GHZ) states that achieves the best clock stability allowed by quantum theory up to a logarithmic correction. Importantly the protocol is designed to work under realistic conditions where the drift of the phase of the laser interrogating the atoms is the main source of decoherence. The simultaneous interrogation of the laser phase with a cascade of GHZ states realizes an incoherent version of the phase estimation algorithm that enables Heisenberg-limited operation while extending the coherent interrogation time beyond the laser noise limit. We compare and merge the new protocol with existing state of the art interrogation schemes, and identify the precise conditions under which entanglement provides an advantage for clock stabilization: it allows a significant gain in the stability for short averaging time.

  13. Werner Heisenberg zum 100. Geburtstag: Pionier der Quantenmechanik

    NASA Astrophysics Data System (ADS)

    Jacobi, Manfred

    2001-11-01

    Werner Heisenberg war eine der prägendsten Gestalten der Physik des 20. Jahrhunderts. Zu seinen wichtigsten Verdiensten gehören die Grundlegung der Quantenmechanik, die Formulierung der Unschärferelationen sowie die Beteiligung an der Ausarbeitung der Kopenhagener Deutung der Quantenmechanik. Darüber hinaus lieferte er Arbeiten von fundamentalem Charakter zur Theorie des Atomkerns, zur kosmischen Strahlung und zur Quantenfeldtheorie. Während des Krieges war er an den Arbeiten des Uranvereins beteiligt, der die Möglichkeit einer Entwicklung von Kernwaffen untersuchte, jedoch über Vorarbeiten zur Reaktorphysik nicht hinauskam. Wegen dieser Tätigkeit wurde er bei Kriegsende für einige Monate in England interniert. Nach seiner Rückkehr widmete er sich vor allem dem Aufbau der Physik in Deutschland, die während der NS-Zeit nahezu ihrer gesamten Substanz beraubt worden war.

  14. Quantum spin transistor with a Heisenberg spin chain

    PubMed Central

    Marchukov, O. V.; Volosniev, A. G.; Valiente, M.; Petrosyan, D.; Zinner, N. T.

    2016-01-01

    Spin chains are paradigmatic systems for the studies of quantum phases and phase transitions, and for quantum information applications, including quantum computation and short-distance quantum communication. Here we propose and analyse a scheme for conditional state transfer in a Heisenberg XXZ spin chain which realizes a quantum spin transistor. In our scheme, the absence or presence of a control spin excitation in the central gate part of the spin chain results in either perfect transfer of an arbitrary state of a target spin between the weakly coupled input and output ports, or its complete blockade at the input port. We also discuss a possible proof-of-concept realization of the corresponding spin chain with a one-dimensional ensemble of cold atoms with strong contact interactions. Our scheme is generally applicable to various implementations of tunable spin chains, and it paves the way for the realization of integrated quantum logic elements. PMID:27721438

  15. Distribution of NMR relaxations in a random Heisenberg chain.

    PubMed

    Shiroka, T; Casola, F; Glazkov, V; Zheludev, A; Prša, K; Ott, H-R; Mesot, J

    2011-04-01

    NMR measurements of the (29)Si spin-lattice relaxation time T(1) were used to probe the spin-1/2 random Heisenberg chain compound BaCu(2)(Si(1-x)Ge(x))(2)O(7). Remarkable differences between the pure (x=0) and the fully random (x=0.5) cases are observed, indicating that randomness generates a distribution of local magnetic relaxations. This distribution, which is reflected in a stretched exponential NMR relaxation, exhibits a progressive broadening with decreasing temperature, caused by a growing inequivalence of magnetic sites. Compelling independent evidence for the influence of randomness is also obtained from magnetization data and Monte Carlo calculations. These results suggest the formation of random-singlet states in this class of materials, as previously predicted by theory.

  16. Fitting magnetic field gradient with Heisenberg-scaling accuracy

    PubMed Central

    Zhang, Yong-Liang; Wang, Huan; Jing, Li; Mu, Liang-Zhu; Fan, Heng

    2014-01-01

    The linear function is possibly the simplest and the most used relation appearing in various areas of our world. A linear relation can be generally determined by the least square linear fitting (LSLF) method using several measured quantities depending on variables. This happens for such as detecting the gradient of a magnetic field. Here, we propose a quantum fitting scheme to estimate the magnetic field gradient with N-atom spins preparing in W state. Our scheme combines the quantum multi-parameter estimation and the least square linear fitting method to achieve the quantum Cramér-Rao bound (QCRB). We show that the estimated quantity achieves the Heisenberg-scaling accuracy. Our scheme of quantum metrology combined with data fitting provides a new method in fast high precision measurements. PMID:25487218

  17. Startup impurity diagnostics in Wendelstein 7-X stellarator in the first operational phase

    NASA Astrophysics Data System (ADS)

    Thomsen, H.; Langenberg, A.; Zhang, D.; Bertschinger, G.; Biedermann, C.; Biel, W.; Burhenn, R.; Buttenschön, B.; Grosser, K.; König, R.; Kubkowska, M.; Marchuk, O.; Pablant, N.; Ryc, L.; Pedersen, T. S.; W7-X Team

    2015-10-01

    An essential element for stationary stellarator operation is the understanding of the impurity transport behavior. Neoclassical theory predicts an impurity transport towards the plasma core for the standard ion root regime in stellarators [1,2]. The performance of a quasi-stationary device like Wendelstein 7-X stellarator (W7-X, presently in the commissioning phase in Greifswald, Germany) could be limited in case of strong impurity accumulation. Therefore, a set of plasma diagnostics is foreseen to obtain key experimental quantities for the neoclassical transport modeling as ion temperature profile, density gradients and impurity concentration [1]. The core impurity content is monitored by the High Efficiency eXtreme ultraviolet Overview Spectrometer system (HEXOS) [2], covering the wavelength range 2.5-160 nm (intermediate ionization states of all relevant heavy intrinsic impurity species) with high spectral resolution and a time resolution of 1 ms, adequate for transport analysis. Impurity radiation at shorter wave lengths (4 nm-0.06 nm) will be monitored with the SX pulse height analysis system (PHA) [3]. The ion temperature profile can be deduced from inversion of data from the High Resolution X-ray Imaging Spectrometer (HR-XIS), which measures the concentration and temperature of argon tracer gas in helium-like ionization stages [6,7,8]. A second X-ray Imaging Crystal Spectrometer (XICS), which will additionally provide the poloidal ion rotation velocity, is under preparation [8,9]. The total radiation will be measured by two bolometer cameras [10,11]. The status of the impurity diagnostics for the first operational phase in W7-X is summarized in this paper and an outlook for the next experimental campaign is given.

  18. Lanczos transformation for quantum impurity problems in d-dimensional lattices: Application to graphene nanoribbons

    NASA Astrophysics Data System (ADS)

    Büsser, C. A.; Martins, G. B.; Feiguin, A. E.

    2013-12-01

    We present a completely unbiased and controlled numerical method to solve quantum impurity problems in d-dimensional lattices. This approach is based on a canonical transformation, of the Lanczos form, where the complete lattice Hamiltonian is exactly mapped onto an equivalent one-dimensional system, in the same spirit as Wilson's numerical renormalization, and Haydock's recursion method. We introduce many-body interactions in the form of a Kondo or Anderson impurity and we solve the low-dimensional problem using the density matrix renormalization group. The technique is particularly suited to study systems that are inhomogeneous, and/or have a boundary. The resulting dimensional reduction translates into a reduction of the scaling of the entanglement entropy by a factor Ld-1, where L is the linear dimension of the original d-dimensional lattice. This allows one to calculate the ground state of a magnetic impurity attached to an L×L square lattice and an L×L×L cubic lattice with L up to 140 sites. We also study the localized edge states in graphene nanoribbons by attaching a magnetic impurity to the edge or the center of the system. For armchair metallic nanoribbons we find a slow decay of the spin correlations as a consequence of the delocalized metallic states. In the case of zigzag ribbons, the decay of the spin correlations depends on the position of the impurity. If the impurity is situated in the bulk of the ribbon, the decay is slow as in the metallic case. On the other hand, if the adatom is attached to the edge, the decay is fast, within few sites of the impurity, as a consequence of the localized edge states, and the short correlation length. The mapping can be combined with ab initio band structure calculations to model the system, and to understand correlation effects in quantum impurity problems starting from first principles.

  19. Periodic trends governing the interactions between impurity atoms [H-Ar] and (alpha)-U

    SciTech Connect

    Taylor, Christopher David

    2008-01-01

    The binding energies, geometries, charges and electronic structures of a series of impurity atoms [H-Ar] interacting with the {alpha}-U lattice in various configurations were assessed by means of density functional theory calculations. Periodic trends governing the binding energy were highlighted and related to the electronic properties of the impurity atoms, with some consideration given to the band-structure of {alpha}-U. The strongest bound impurity atoms include [C, N, O] and [Si, P, S]. The general trends in the binding energy can be reproduced by a simple parameterisation in terms of the electronegativity (charge-transfer) and covalent radius (elasticity theory) of the impurity atom. The strongest bound atoms deviate from this model, due to their ability to bind with an optimum mixture of covalency and ionicity. This last point is evidenced by the partial overlap of the impurity atom p-band with the hybrid d-/f-band of {alpha}-U. It is expected that the trends and general behaviour reported in this work can be extended to the interactions of impurity atoms with other metallic systems.

  20. Spin noise and magnetic screening of impurities in a BCS superconductor

    NASA Astrophysics Data System (ADS)

    Le Dall, Matthias; da Silva, Luis G. G. V. Dias; de Sousa, Rogério

    The coupling of a localized impurity to a BCS superconductor (SC) leads to the formation of impurity Cooper-pairs via the proximity effect, generating two bound states within the SC energy gap, the so-called Yu-Rusinov-Shiba (YSR) states. They are similar to the Andreev Bound States that originate from Andreev reflection, e.g. when the impurity is hosted in a Josephson junction, and are known to produce sharp sub-gap resonances in charge noise [de Sousa et al., PRB 2009], providing a natural explanation for the observation of microresonators in superconducting devices [Simmonds et al., PRL 2004]. Here we present a theory for the spin noise generated by magnetic impurities in a SC, and discuss the impact of the Shiba states on models of flux noise in superconducting qubits. We use a combination of analytical methods and the numerical renormalization group technique to calculate the spin noise of an Anderson impurity in a SC, unveiling the competition between the proximity effect and Kondo correlations. Both mechanisms produce magnetic screening and a corresponding reduction in spin noise, giving rise to new insights on the kinds of impurities that are responsible for the observed 1 /fα flux noise in superconducting circuits. This research is supported by NSERC CRD/478366-2015.