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

International Nuclear Information System (INIS)

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

2015-01-01

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

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

Energy Technology Data Exchange (ETDEWEB)

Zuniga-Gutierrez, Bernardo, E-mail: bzuniga.51@gmail.com [Departamento de Ciencias Computacionales, Universidad de Guadalajara, Blvd. Marcelino García Barragán 1421, C.P. 44430 Guadalajara, Jalisco (Mexico); Camacho-Gonzalez, Monica [Universidad Tecnológica de Tecámac, División A2, Procesos Industriales, Carretera Federal México Pachuca Km 37.5, Col. Sierra Hermosa, C.P. 55740 Tecámac, Estado de México (Mexico); Bendana-Castillo, Alfonso [Universidad Tecnológica de Tecámac, División A3, Tecnologías de la Información y Comunicaciones, Carretera Federal México Pachuca Km 37.5, Col. Sierra Hermosa, C.P. 55740 Tecámac, Estado de México (Mexico); Simon-Bastida, Patricia [Universidad Tecnlógica de Tulancingo, División Electromecánica, Camino a Ahuehuetitla No. 301, Col. Las Presas, C.P. 43642 Tulancingo, Hidalgo (Mexico); Calaminici, Patrizia; Köster, Andreas M. [Departamento de Química, CINVESTAV, Avenida Instituto Politécnico Nacional 2508, A.P. 14-740, México D.F. 07000 (Mexico)

2015-09-14

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

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

Science.gov (United States)

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

2015-09-14

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

Four-Component Relativistic Density-Functional Theory Calculations of Nuclear Spin-Rotation Constants: Relativistic Effects in p-Block Hydrides.

Science.gov (United States)

Komorovsky, Stanislav; Repisky, Michal; Malkin, Elena; Demissie, Taye B; Ruud, Kenneth

2015-08-11

We present an implementation of the nuclear spin-rotation (SR) constants based on the relativistic four-component Dirac-Coulomb Hamiltonian. This formalism has been implemented in the framework of the Hartree-Fock and Kohn-Sham theory, allowing assessment of both pure and hybrid exchange-correlation functionals. In the density-functional theory (DFT) implementation of the response equations, a noncollinear generalized gradient approximation (GGA) has been used. The present approach enforces a restricted kinetic balance condition for the small-component basis at the integral level, leading to very efficient calculations of the property. We apply the methodology to study relativistic effects on the spin-rotation constants by performing calculations on XHn (n = 1-4) for all elements X in the p-block of the periodic table and comparing the effects of relativity on the nuclear SR tensors to that observed for the nuclear magnetic shielding tensors. Correlation effects as described by the density-functional theory are shown to be significant for the spin-rotation constants, whereas the differences between the use of GGA and hybrid density functionals are much smaller. Our calculated relativistic spin-rotation constants at the DFT level of theory are only in fair agreement with available experimental data. It is shown that the scaling of the relativistic effects for the spin-rotation constants (varying between Z(3.8) and Z(4.5)) is as strong as for the chemical shieldings but with a much smaller prefactor.

Density functional study of graphene antidot lattices: Roles of geometrical relaxation and spin

DEFF Research Database (Denmark)

Fürst, Joachim Alexander; Pedersen, Thomas Garm; Brandbyge, Mads

2009-01-01

thereof. We find from DFT that all structures investigated have band gaps ranging from 0.2 to 1.5 eV. Band gap sizes and general trends are well captured by DFTB with band gaps agreeing within about 0.2 eV even for very small structures. A combination of the two methods is found to offer a good trade...... properties. In this work, we perform calculations of the band structure for various hydrogen-passivated hole geometries using both spin-polarized density functional theory (DFT) and DFT based tight-binding (DFTB) and address the importance of relaxation of the structures using either method or a combination......-off between computational cost and accuracy. Both methods predict nondegenerate midgap states for certain antidot hole symmetries. The inclusion of spin results in a spin-splitting of these states as well as magnetic moments obeying the Lieb theorem. The local-spin texture of both magnetic and nonmagnetic...

Metal-ligand delocalization and spin density in the CuCl2 and [CuCl4](2-) molecules: Some insights from wave function theory.

Science.gov (United States)

Giner, Emmanuel; Angeli, Celestino

2015-09-28

The aim of this paper is to unravel the physical phenomena involved in the calculation of the spin density of the CuCl2 and [CuCl4](2-) systems using wave function methods. Various types of wave functions are used here, both variational and perturbative, to analyse the effects impacting the spin density. It is found that the spin density on the chlorine ligands strongly depends on the mixing between two types of valence bond structures. It is demonstrated that the main difficulties found in most of the previous studies based on wave function methods come from the fact that each valence bond structure requires a different set of molecular orbitals and that using a unique set of molecular orbitals in a variational procedure leads to the removal of one of them from the wave function. Starting from these results, a method to compute the spin density at a reasonable computational cost is proposed.

Spin Density Distribution in Open-Shell Transition Metal Systems: A Comparative Post-Hartree-Fock, Density Functional Theory, and Quantum Monte Carlo Study of the CuCl2 Molecule.

Science.gov (United States)

Caffarel, Michel; Giner, Emmanuel; Scemama, Anthony; Ramírez-Solís, Alejandro

2014-12-09

We present a comparative study of the spatial distribution of the spin density of the ground state of CuCl2 using Density Functional Theory (DFT), quantum Monte Carlo (QMC), and post-Hartree-Fock wave function theory (WFT). A number of studies have shown that an accurate description of the electronic structure of the lowest-lying states of this molecule is particularly challenging due to the interplay between the strong dynamical correlation effects in the 3d shell and the delocalization of the 3d hole over the chlorine atoms. More generally, this problem is representative of the difficulties encountered when studying open-shell metal-containing molecular systems. Here, it is shown that qualitatively different results for the spin density distribution are obtained from the various quantum-mechanical approaches. At the DFT level, the spin density distribution is found to be very dependent on the functional employed. At the QMC level, Fixed-Node Diffusion Monte Carlo (FN-DMC) results are strongly dependent on the nodal structure of the trial wave function. Regarding wave function methods, most approaches not including a very high amount of dynamic correlation effects lead to a much too high localization of the spin density on the copper atom, in sharp contrast with DFT. To shed some light on these conflicting results Full CI-type (FCI) calculations using the 6-31G basis set and based on a selection process of the most important determinants, the so-called CIPSI approach (Configuration Interaction with Perturbative Selection done Iteratively) are performed. Quite remarkably, it is found that for this 63-electron molecule and a full CI space including about 10(18) determinants, the FCI limit can almost be reached. Putting all results together, a natural and coherent picture for the spin distribution is proposed.

Calculation of spin-densities within the context of density functional theory. The crucial role of the correlation functional

NARCIS (Netherlands)

Filatov, M; Cremer, D

2005-01-01

It is demonstrated that the LYP correlation functional is not suited to be used for the calculation of electron spin resonance hyperfine structure (HFS) constants, nuclear magnetic resonance spin-spin coupling constants, magnetic, shieldings and other properties that require a balanced account of

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

Energy Technology Data Exchange (ETDEWEB)

Zhang, Yachao, E-mail: yczhang@nano.gznc.edu.cn [Guizhou Provincial Key Laboratory of Computational Nano-Material Science, Guizhou Normal College, Guiyang 550018, Guizhou (China)

2014-12-07

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

Intrinsic-density functionals

International Nuclear Information System (INIS)

Engel, J.

2007-01-01

The Hohenberg-Kohn theorem and Kohn-Sham procedure are extended to functionals of the localized intrinsic density of a self-bound system such as a nucleus. After defining the intrinsic-density functional, we modify the usual Kohn-Sham procedure slightly to evaluate the mean-field approximation to the functional, and carefully describe the construction of the leading corrections for a system of fermions in one dimension with a spin-degeneracy equal to the number of particles N. Despite the fact that the corrections are complicated and nonlocal, we are able to construct a local Skyrme-like intrinsic-density functional that, while different from the exact functional, shares with it a minimum value equal to the exact ground-state energy at the exact ground-state intrinsic density, to next-to-leading order in 1/N. We briefly discuss implications for real Skyrme functionals

Iron(II) and Iron(III) Spin Crossover: Toward an Optimal Density Functional

DEFF Research Database (Denmark)

Siig, Oliver S; Kepp, Kasper P.

2018-01-01

Spin crossover (SCO) plays a major role in biochemistry, catalysis, materials, and emerging technologies such as molecular electronics and sensors, and thus accurate prediction and design of SCO systems is of high priority. However, the main tool for this purpose, density functional theory (DFT......), is very sensitive to applied methodology. The most abundant SCO systems are Fe(II) and Fe(III) systems. Even with average good agreement, a functional may be significantly more accurate for Fe(II) or Fe(III) systems, preventing balanced study of SCO candidates of both types. The present work investigates....../precise, inaccurate/imprecise) are observed. More generally, our work illustrates the importance not only of overall accuracy but also of balanced accuracy for systems likely to occur in context....

Metal-ligand delocalization and spin density in the CuCl{sub 2} and [CuCl{sub 4}]{sup 2−} molecules: Some insights from wave function theory

Energy Technology Data Exchange (ETDEWEB)

Giner, Emmanuel, E-mail: gnrmnl@unife.it; Angeli, Celestino, E-mail: anc@unife.it [Dipartimento di Scienze Chimiche e Famaceutiche, Universita di Ferrara, Via Fossato di Mortara 17, I-44121 Ferrara (Italy)

2015-09-28

The aim of this paper is to unravel the physical phenomena involved in the calculation of the spin density of the CuCl{sub 2} and [CuCl{sub 4}]{sup 2−} systems using wave function methods. Various types of wave functions are used here, both variational and perturbative, to analyse the effects impacting the spin density. It is found that the spin density on the chlorine ligands strongly depends on the mixing between two types of valence bond structures. It is demonstrated that the main difficulties found in most of the previous studies based on wave function methods come from the fact that each valence bond structure requires a different set of molecular orbitals and that using a unique set of molecular orbitals in a variational procedure leads to the removal of one of them from the wave function. Starting from these results, a method to compute the spin density at a reasonable computational cost is proposed.

Picture change error in quasirelativistic electron/spin density, Laplacian and bond critical points

KAUST Repository

Bučinský , Luká š; Kucková , Lenka; Malček, Michal; Koží šek, Jozef; Biskupič, Stanislav; Jayatilaka, Dylan; Bü chel, Gabriel E.; Arion, Vladimir B.

2014-01-01

The change of picture of the quasirelativistic Hartree-Fock wave functions is considered for electron/spin densities, the negative Laplacian of electron density and the appropriate bond critical point characteristics from the Quantum Theory of Atoms In Molecules (QTAIM). [OsCl5(Hpz)]- and [RuCl5(NO)]2- transition metal complexes are considered. Both, scalar relativistic and spin-orbit effects have been accounted for using the Infinite Order Two Component (IOTC) Hamiltonian. Picture change error (PCE) correction in the electron and spin densities and the Laplacian of electron density are treated analytically. Generally, PCE is found significant only in the core region of the atoms for the electron/spin density as well as Laplacian.©2014 Elsevier B.V. All rights reserved.

Picture change error in quasirelativistic electron/spin density, Laplacian and bond critical points

KAUST Repository

Bučinský, Lukáš

2014-06-01

The change of picture of the quasirelativistic Hartree-Fock wave functions is considered for electron/spin densities, the negative Laplacian of electron density and the appropriate bond critical point characteristics from the Quantum Theory of Atoms In Molecules (QTAIM). [OsCl5(Hpz)]- and [RuCl5(NO)]2- transition metal complexes are considered. Both, scalar relativistic and spin-orbit effects have been accounted for using the Infinite Order Two Component (IOTC) Hamiltonian. Picture change error (PCE) correction in the electron and spin densities and the Laplacian of electron density are treated analytically. Generally, PCE is found significant only in the core region of the atoms for the electron/spin density as well as Laplacian.©2014 Elsevier B.V. All rights reserved.

Spin-adapted open-shell time-dependent density functional theory. III. An even better and simpler formulation.

Science.gov (United States)

Li, Zhendong; Liu, Wenjian

2011-11-21

The recently proposed spin-adapted time-dependent density functional theory (S-TD-DFT) [Z. Li and W. Liu, J. Chem. Phys. 133, 064106 (2010)] resolves the spin-contamination problem in describing singly excited states of high spin open-shell systems. It is an extension of the standard restricted open-shell Kohn-Sham-based TD-DFT which can only access those excited states due to singlet-coupled single excitations. It is also far superior over the unrestricted Kohn-Sham-based TD-DFT (U-TD-DFT) which suffers from severe spin contamination for those excited states due to triplet-coupled single excitations. Nonetheless, the accuracy of S-TD-DFT for high spin open-shell systems is still inferior to TD-DFT for well-behaved closed-shell systems. The reason can be traced back to the violation of the spin degeneracy conditions (SDC) by approximate exchange-correlation (XC) functionals. Noticing that spin-adapted random phase approximation (S-RPA) can indeed maintain the SDC by virtue of the Wigner-Eckart theorem, a hybrid ansatz combining the good of S-TD-DFT and S-RPA can immediately be envisaged. The resulting formalism, dubbed as X-TD-DFT, is free of spin contamination and can also be viewed as a S-RPA correction to the XC kernel of U-TD-DFT. Compared with S-TD-DFT, X-TD-DFT leads to much improved results for the low-lying excited states of, e.g., N(2)(+), yet with much reduced computational cost. Therefore, X-TD-DFT can be recommended for routine calculations of excited states of high spin open-shell systems.

New correlation potential for the local-spin-density functional formalism. II

International Nuclear Information System (INIS)

Kolar, M.; Farkas, L.

1982-01-01

Using the new parameterization for the correlation potential which seems to be the best that is at present available within the local-spin-density (LSD) functional formalism, the Fermi contact term in light atoms (up to Ni) is calculated. Although the overall improvement of the previous LSD results is obtained, discrepancy between theory and experiment remains rather large. It seems that the local approximation for exchange and correlation fails to predict such quantities as magnetic-moment density near the nucleus. It is also shown that the self-interaction correction does not remedy this failure. Further, the effect of the nonzero nuclear radius is investigated and found to be most important in the lightest atoms (e.g. a factor of 0.664 appears in the case of Li). This fact was omitted in all previous calculations and throws doubt on the reported excellent agreement of the results of many-body perturbation theory with experiment. It was also verified that the contact approximation of the Fermi contact term is really good enough. (author)

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

Science.gov (United States)

Johnson, Erin R; Contreras-García, Julia

2011-08-28

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

Atomic structures of the rare-earths and actinides via relativistic current- and spin-density functional theory

International Nuclear Information System (INIS)

Higuchi, M.; Onuki, Y.; Osaka Univ., Toyonaka; Hasegawa, A.

1998-01-01

A new single-particle equation of the Kohn-Sham-Dirac type is derived from a relativistic current- and spin-density functional theory (RCSDFT), and is here applied to the calculations of the atomic structures of the rare-earth elements. Both the relativistic effects and the magnetic effects are taken into account on an equal footing, and the numerical calculation is carried out by modifying the method of Cortona et al. Because of the presence of the effective magnetic field, the degeneracies in all orbits are completely resolved like the Zeeman splittings. Total spin and orbital angular momenta over all the occupied states are shown to agree reasonably well with the Hund's rules for the rare-earth ions. (orig.)

Orbital functionals in density-matrix- and current-density-functional theory

Energy Technology Data Exchange (ETDEWEB)

Helbig, N

2006-05-15

Density-Functional Theory (DFT), although widely used and very successful in the calculation of several observables, fails to correctly describe strongly correlated materials. In the first part of this work we, therefore, introduce reduced-densitymatrix- functional theory (RDMFT) which is one possible way to treat electron correlation beyond DFT. Within this theory the one-body reduced density matrix (1- RDM) is used as the basic variable. Our main interest is the calculation of the fundamental gap which proves very problematic within DFT. In order to calculate the fundamental gap we generalize RDMFT to fractional particle numbers M by describing the system as an ensemble of an N and an N+1 particle system (with N{<=}M{<=}N+1). For each fixed particle number, M, the total energy is minimized with respect to the natural orbitals and their occupation numbers. This leads to the total energy as a function of M. The derivative of this function with respect to the particle number has a discontinuity at integer particle number which is identical to the gap. In addition, we investigate the necessary and sufficient conditions for the 1- RDM of a system with fractional particle number to be N-representable. Numerical results are presented for alkali atoms, small molecules, and periodic systems. Another problem within DFT is the description of non-relativistic many-electron systems in the presence of magnetic fields. It requires the paramagnetic current density and the spin magnetization to be used as basic variables besides the electron density. However, electron-gas-based functionals of current-spin-density-functional Theory (CSDFT) exhibit derivative discontinuities as a function of the magnetic field whenever a new Landau level is occupied, which makes them difficult to use in practice. Since the appearance of Landau levels is, intrinsically, an orbital effect it is appealing to use orbital-dependent functionals. We have developed a CSDFT version of the optimized

Spin contamination analogy, Kramers pairs symmetry and spin density representations at the 2-component unrestricted Hartree-Fock level of theory

KAUST Repository

Bučinský, Lukáš

2015-05-11

"Kramers pairs symmetry breaking" is evaluated at the 2-component (2c) Kramers unrestricted and/or general complex Hartree-Fock (GCHF) level of theory, and its analogy with "spin contamination" at the 1-component (1c) unrestricted Hartree-Fock (UHF) level of theory is emphasized. The GCHF "Kramers pairs symmetry breaking" evaluation is using the square of overlaps between the set of occupied spinorbitals with the projected set of Kramers pairs. In the same fashion, overlaps between α and β orbitals are used in the evaluation of "spin contamination" at the UHF level of theory. In this manner, UHF Š2 expectation value is made formally extended to the GCHF case. The directly evaluated GCHF expectation value of the Š2 operator is considered for completeness. It is found that the 2c GCHF Kramers pairs symmetry breaking has a very similar extent in comparison to the 1c UHF spin contamination. Thus higher excited states contributions to the 1c and 2c unrestricted wave functions of open shell systems have almost the same extent and physical consequences. Moreover, it is formally shown that a single determinant wave function in the restricted open shell Kramers case has the expectation value of K2 operator equal to the negative number of open shell electrons, while the eigenvalue of K2 for the series of simple systems (H, He, He*-triplet, Li and Li*-quartet) are found to be equal to minus the square of the number of open shell electrons. The concept of unpaired electron density is extended to the GCHF regime and compared to UHF and restricted open shell Hartree-Fock spin density. The "collinear" and "noncollinear" analogs of spin density at the GCHF level of theory are considered as well. Spin contamination and/or Kramers pairs symmetry breaking, spin populations and spin densities are considered for H2O+, Cl, HCl+, phenoxyl radical (C6H5O) as well as for Cu, Cu2+, Fe and the [OsCl5(1H-pyrazole)]- anion. The 1c and 2c unpaired electron density representation is found

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

Science.gov (United States)

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

2017-12-01

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

Spin-adapted open-shell random phase approximation and time-dependent density functional theory. I. Theory.

Science.gov (United States)

Li, Zhendong; Liu, Wenjian

2010-08-14

The spin-adaptation of single-reference quantum chemical methods for excited states of open-shell systems has been nontrivial. The primary reason is that the configuration space, generated by a truncated rank of excitations from only one component of a reference multiplet, is spin-incomplete. Those "missing" configurations are of higher ranks and can, in principle, be recaptured by a particular class of excitation operators. However, the resulting formalisms are then quite involved and there are situations [e.g., time-dependent density functional theory (TD-DFT) under the adiabatic approximation] that prevent one from doing so. To solve this issue, we propose here a tensor-coupling scheme that invokes all the components of a reference multiplet (i.e., a tensor reference) rather than increases the excitation ranks. A minimal spin-adapted n-tuply excited configuration space can readily be constructed by tensor products between the n-tuple tensor excitation operators and the chosen tensor reference. Further combined with the tensor equation-of-motion formalism, very compact expressions for excitation energies can be obtained. As a first application of this general idea, a spin-adapted open-shell random phase approximation is first developed. The so-called "translation rule" is then adopted to formulate a spin-adapted, restricted open-shell Kohn-Sham (ROKS)-based TD-DFT (ROKS-TD-DFT). Here, a particular symmetry structure has to be imposed on the exchange-correlation kernel. While the standard ROKS-TD-DFT can access only excited states due to singlet-coupled single excitations, i.e., only some of the singly excited states of the same spin (S(i)) as the reference, the new scheme can capture all the excited states of spin S(i)-1, S(i), or S(i)+1 due to both singlet- and triplet-coupled single excitations. The actual implementation and computation are very much like the (spin-contaminated) unrestricted Kohn-Sham-based TD-DFT. It is also shown that spin-contaminated spin

Experimental demonstration of programmable multi-functional spin logic cell based on spin Hall effect

Energy Technology Data Exchange (ETDEWEB)

Zhang, X.; Wan, C.H., E-mail: wancaihua@iphy.ac.cn; Yuan, Z.H.; Fang, C.; Kong, W.J.; Wu, H.; Zhang, Q.T.; Tao, B.S.; Han, X.F., E-mail: xfhan@iphy.ac.cn

2017-04-15

Confronting with the gigantic volume of data produced every day, raising integration density by reducing the size of devices becomes harder and harder to meet the ever-increasing demand for high-performance computers. One feasible path is to actualize more logic functions in one cell. In this respect, we experimentally demonstrate a prototype spin-orbit torque based spin logic cell integrated with five frequently used logic functions (AND, OR, NOT, NAND and NOR). The cell can be easily programmed and reprogrammed to perform desired function. Furthermore, the information stored in cells is symmetry-protected, making it possible to expand into logic gate array where the cell can be manipulated one by one without changing the information of other undesired cells. This work provides a prospective example of multi-functional spin logic cell with reprogrammability and nonvolatility, which will advance the application of spin logic devices. - Highlights: • Experimental demonstration of spin logic cell based on spin Hall effect. • Five logic functions are realized in a single logic cell. • The logic cell is reprogrammable. • Information in the cell is symmetry-protected. • The logic cell can be easily expanded to logic gate array.

Gravity dual of spin and charge density waves

Science.gov (United States)

Jokela, Niko; Järvinen, Matti; Lippert, Matthew

2014-12-01

At high enough charge density, the homogeneous state of the D3-D7' model is unstable to fluctuations at nonzero momentum. We investigate the end point of this instability, finding a spatially modulated ground state, which is a charge and spin density wave. We analyze the phase structure of the model as a function of chemical potential and magnetic field and find the phase transition from the homogeneous state to be first order, with a second-order critical point at zero magnetic field.

Effects of disorder on atomic density waves and spin-singlet dimers in one-dimensional optical lattices

International Nuclear Information System (INIS)

Gao Xianlong

2008-01-01

Using the Bethe-ansatz density-functional theory, we study a one-dimensional Hubbard model of confined attractively interacting fermions in the presence of a uniformly distributed disorder. The strongly correlated Luther-Emery nature of the attractive one-dimensional Hubbard model is fully taken into account as the reference system in the density-functional theory. The effects of the disorder are investigated on the atomic density waves in the weak-to-intermediate attractive interaction and on the spin-singlet dimers of doubly occupied sites in the strongly attractive regime. It is found that atomic density waves are sensitive to the disorder and the spin-singlet dimers of doubly occupied sites are quite unstable against the disorder. We also show that a very weak disorder could smear the singularities in the stiffness, thus, suppresses the spin-singlet pairs

A density functional study of backbone structures of polydiacetylene: destabilization of butatriene structure

International Nuclear Information System (INIS)

Katagiri, Hideki; Shimoi, Yukihiro; Abe, Shuji

2004-01-01

Backbone structures of polydiacetylene are studied with first-principles electronic structure method using plane-waves within generalized gradient approximation (GGA) of density functional theory. In spin-restricted calculations a coarse k-point sampling gives a potential energy curve with two local minima corresponding to acetylene and butatriene structures. However, the potential barrier between the two structures rapidly decreases with increasing number of k-points, which results in destabilization of the butatriene structure. Spin polarization effects also destabilize the butatriene structure, inducing atom-centered spin-density-wave state. These potential energies were compared with those obtained by Hartree-Fock, density functional within local density approximation (LDA) and GGA, and hybrid density functional methods using a gaussian basis set. The comparison shows that the density functional methods within LDA and GGA favor the destabilization of the butatriene structure in contrast to the Hartree-Fock method

Correction: General optimization procedure towards the design of a new family of minimal parameter spin-component-scaled double-hybrid density functional theory.

Science.gov (United States)

Roch, Loïc M; Baldridge, Kim K

2018-02-07

Correction for 'General optimization procedure towards the design of a new family of minimal parameter spin-component-scaled double-hybrid density functional theory' by Loïc M. Roch and Kim K. Baldridge, Phys. Chem. Chem. Phys., 2017, 19, 26191-26200.

Spin-density correlations in the dynamic spin-fluctuation theory: Comparison with polarized neutron scattering experiments

Energy Technology Data Exchange (ETDEWEB)

Melnikov, N.B., E-mail: melnikov@cs.msu.su [Lomonosov Moscow State University, Moscow 119991 (Russian Federation); Reser, B.I., E-mail: reser@imp.uran.ru [Miheev Institute of Metal Physics, Ural Branch of Russian Academy of Sciences, Ekaterinburg 620990 (Russian Federation); Paradezhenko, G.V., E-mail: gparadezhenko@cs.msu.su [Lomonosov Moscow State University, Moscow 119991 (Russian Federation)

2016-08-01

To study the spin-density correlations in the ferromagnetic metals above the Curie temperature, we relate the spin correlator and neutron scattering cross-section. In the dynamic spin-fluctuation theory, we obtain explicit expressions for the effective and local magnetic moments and spatial spin-density correlator. Our theoretical results are demonstrated by the example of bcc Fe. The effective and local moments are found in good agreement with results of polarized neutron scattering experiment over a wide temperature range. The calculated short-range order is small (up to 4 Å) and slowly decreases with temperature.

Analytic derivative couplings for spin-flip configuration interaction singles and spin-flip time-dependent density functional theory

International Nuclear Information System (INIS)

Zhang, Xing; Herbert, John M.

2014-01-01

We revisit the calculation of analytic derivative couplings for configuration interaction singles (CIS), and derive and implement these couplings for its spin-flip variant for the first time. Our algorithm is closely related to the CIS analytic energy gradient algorithm and should be straightforward to implement in any quantum chemistry code that has CIS analytic energy gradients. The additional cost of evaluating the derivative couplings is small in comparison to the cost of evaluating the gradients for the two electronic states in question. Incorporation of an exchange-correlation term provides an ad hoc extension of this formalism to time-dependent density functional theory within the Tamm-Dancoff approximation, without the need to invoke quadratic response theory or evaluate third derivatives of the exchange-correlation functional. Application to several different conical intersections in ethylene demonstrates that minimum-energy crossing points along conical seams can be located at substantially reduced cost when analytic derivative couplings are employed, as compared to use of a branching-plane updating algorithm that does not require these couplings. Application to H 3 near its D 3h geometry demonstrates that correct topology is obtained in the vicinity of a conical intersection involving a degenerate ground state

Spin rotation function in a microscopic non-relativistic optical model

International Nuclear Information System (INIS)

Bauhoff, W.

1984-01-01

A microscopic optical potential, which is calculated non-relativistically with a density-dependent effective force, is used to calculate cross-section, polarization and spin-rotation function for elastic proton scattering from 40 Ca at 160 MeV and 497 MeV. At 160 MeV, the agreement to the data is comparable to phenomenological fits, and the spin-rotation can be used to distinguish between microscopic and Woods-Saxon potentials. A good fit to the spin-rotation function results at 497 MeV, whereas the polarization data are not well reproduced

Nuclear energy density functional from chiral pion-nucleon dynamics revisited

Science.gov (United States)

Kaiser, N.; Weise, W.

2010-05-01

We use a recently improved density-matrix expansion to calculate the nuclear energy density functional in the framework of in-medium chiral perturbation theory. Our calculation treats systematically the effects from 1 π-exchange, iterated 1 π-exchange, and irreducible 2 π-exchange with intermediate Δ-isobar excitations, including Pauli-blocking corrections up to three-loop order. We find that the effective nucleon mass M(ρ) entering the energy density functional is identical to the one of Fermi-liquid theory when employing the improved density-matrix expansion. The strength F(ρ) of the ( surface-term as provided by the pion-exchange dynamics is in good agreement with that of phenomenological Skyrme forces in the density region ρ/2short-range spin-orbit interaction. The strength function F(ρ) multiplying the square of the spin-orbit density comes out much larger than in phenomenological Skyrme forces and it has a pronounced density dependence.

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

Science.gov (United States)

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

2018-03-01

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

Electrically tunable spin polarization in silicene: A multi-terminal spin density matrix approach

International Nuclear Information System (INIS)

Chen, Son-Hsien

2016-01-01

Recent realized silicene field-effect transistor yields promising electronic applications. Using a multi-terminal spin density matrix approach, this paper presents an analysis of the spin polarizations in a silicene structure of the spin field-effect transistor by considering the intertwined intrinsic and Rashba spin–orbit couplings, gate voltage, Zeeman splitting, as well as disorder. Coexistence of the stagger potential and intrinsic spin–orbit coupling results in spin precession, making any in-plane polarization directions reachable by the gate voltage; specifically, the intrinsic coupling allows one to electrically adjust the in-plane components of the polarizations, while the Rashba coupling to adjust the out-of-plan polarizations. Larger electrically tunable ranges of in-plan polarizations are found in oppositely gated silicene than in the uniformly gated silicene. Polarizations in different phases behave distinguishably in weak disorder regime, while independent of the phases, stronger disorder leads to a saturation value. - Highlights: • Density matrix with spin rotations enables multi-terminal arbitrary spin injections. • Gate-voltage tunable in-plane polarizations require intrinsic SO coupling. • Gate-voltage tunable out-of-plane polarizations require Rashba SO coupling. • Oppositely gated silicene yields a large tunable range of in-plan polarizations. • Polarizations in different phases behave distinguishably only in weak disorder.

Balancing Exchange Mixing in Density-Functional Approximations for Iron Porphyrin.

Science.gov (United States)

Berryman, Victoria E J; Boyd, Russell J; Johnson, Erin R

2015-07-14

Predicting the correct ground-state multiplicity for iron(II) porphyrin, a high-spin quintet, remains a significant challenge for electronic-structure methods, including commonly employed density functionals. An even greater challenge for these methods is correctly predicting favorable binding of O2 to iron(II) porphyrin, due to the open-shell singlet character of the adduct. In this work, the performance of a modest set of contemporary density-functional approximations is assessed and the results interpreted using Bader delocalization indices. It is found that inclusion of greater proportions of Hartree-Fock exchange, in hybrid or range-separated hybrid functionals, has opposing effects; it improves the ability of the functional to identify the ground state but is detrimental to predicting favorable dioxygen binding. Because of the uncomplementary nature of these properties, accurate prediction of both the relative spin-state energies and the O2 binding enthalpy eludes conventional density-functional approximations.

Superconductor to spin-density-wave transition in quasi-one-dimensional metals with repulsive anisotropic interaction

International Nuclear Information System (INIS)

Rozhkov, A.V.

2007-01-01

A mechanism for superconductivity in a quasi-one-dimensional system with repulsive Ising-anisotropic interaction is studied. The Ising anisotropy opens the gap Δ s in the spin sector of the model. This gap allows the triplet superconductivity and the spin-density wave as the only broken symmetry phases. These phases are separated by the first order transition. The transport properties of the system are investigated in different parts of the phase diagram. The calculation of DC conductivity σ(T) in the high-temperature phase shows that the function σ(T) cannot be used as an indicator of a superconducting ground state: even if σ(T) is a decreasing function at high temperature, yet, the ground state may be insulating spin-density wave; the opposite is also true. The calculation of the spin dynamical structure factor S zz (q, ω) demonstrates that it is affected by the superconducting phase transition in a qualitative fashion: below T c the structure factor develops a gap with a coherent excitation inside this gap

On the truncation of the number of excited states in density functional theory sum-over-states calculations of indirect spin spin coupling constants

International Nuclear Information System (INIS)

Zarycz, M. Natalia C.; Provasi, Patricio F.; Sauer, Stephan P. A.

2015-01-01

It is investigated, whether the number of excited (pseudo)states can be truncated in the sum-over-states expression for indirect spin-spin coupling constants (SSCCs), which is used in the Contributions from Localized Orbitals within the Polarization Propagator Approach and Inner Projections of the Polarization Propagator (IPPP-CLOPPA) approach to analyzing SSCCs in terms of localized orbitals. As a test set we have studied the nine simple compounds, CH 4 , NH 3 , H 2 O, SiH 4 , PH 3 , SH 2 , C 2 H 2 , C 2 H 4 , and C 2 H 6 . The excited (pseudo)states were obtained from time-dependent density functional theory (TD-DFT) calculations with the B3LYP exchange-correlation functional and the specialized core-property basis set, aug-cc-pVTZ-J. We investigated both how the calculated coupling constants depend on the number of (pseudo)states included in the summation and whether the summation can be truncated in a systematic way at a smaller number of states and extrapolated to the total number of (pseudo)states for the given one-electron basis set. We find that this is possible and that for some of the couplings it is sufficient to include only about 30% of the excited (pseudo)states

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

International Nuclear Information System (INIS)

Guo, Y.; Whitehead, M.A.

1988-01-01

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

Conjugate-gradient optimization method for orbital-free density functional calculations.

Science.gov (United States)

Jiang, Hong; Yang, Weitao

2004-08-01

Orbital-free density functional theory as an extension of traditional Thomas-Fermi theory has attracted a lot of interest in the past decade because of developments in both more accurate kinetic energy functionals and highly efficient numerical methodology. In this paper, we developed a conjugate-gradient method for the numerical solution of spin-dependent extended Thomas-Fermi equation by incorporating techniques previously used in Kohn-Sham calculations. The key ingredient of the method is an approximate line-search scheme and a collective treatment of two spin densities in the case of spin-dependent extended Thomas-Fermi problem. Test calculations for a quartic two-dimensional quantum dot system and a three-dimensional sodium cluster Na216 with a local pseudopotential demonstrate that the method is accurate and efficient. (c) 2004 American Institute of Physics.

Functional development in density functional theory for superconductors

Energy Technology Data Exchange (ETDEWEB)

Sanna, Antonio; Gross, E.K.U.; Essenberger, Frank [Max Planck Institute of Microstructure Physics, Halle (Saale) (Germany)

2015-07-01

Density functional theory for superconductors (SCDFT) is a fully parameter-free approach to superconductivity that allows for accurate predictions of critical temperature and properties of superconductors. We report on the most recent extensions of the method, in particular the development of new functionals to: (1) incorporate in a correct fashion Migdal's theorem; (2) compute the excitation spectrum; (3) include spin-fluctuation mediated pairing Applications and predictions are shown for a set of materials, including conventional and unconventional superconductors.

When combined X-ray and polarized neutron diffraction data challenge high-level calculations: spin-resolved electron density of an organic radical.

Science.gov (United States)

Voufack, Ariste Bolivard; Claiser, Nicolas; Lecomte, Claude; Pillet, Sébastien; Pontillon, Yves; Gillon, Béatrice; Yan, Zeyin; Gillet, Jean Michel; Marazzi, Marco; Genoni, Alessandro; Souhassou, Mohamed

2017-08-01

Joint refinement of X-ray and polarized neutron diffraction data has been carried out in order to determine charge and spin density distributions simultaneously in the nitronyl nitroxide (NN) free radical Nit(SMe)Ph. For comparison purposes, density functional theory (DFT) and complete active-space self-consistent field (CASSCF) theoretical calculations were also performed. Experimentally derived charge and spin densities show significant differences between the two NO groups of the NN function that are not observed from DFT theoretical calculations. On the contrary, CASSCF calculations exhibit the same fine details as observed in spin-resolved joint refinement and a clear asymmetry between the two NO groups.

Temperature dependent spin momentum densities in Ni-Mn-In alloys

International Nuclear Information System (INIS)

Ahuja, B L; Dashora, Alpa; Vadkhiya, L; Heda, N L; Priolkar, K R; Lobo, Nelson; Itou, M; Sakurai, Y; Chakrabarti, Aparna; Singh, Sanjay; Barman, S R

2010-01-01

The spin-dependent electron momentum densities in Ni 2 MnIn and Ni 2 Mn 1.4 In 0.6 shape memory alloy using magnetic Compton scattering with 182.2 keV circularly polarized synchrotron radiation are reported. The magnetic Compton profiles were measured at different temperatures ranging between 10 and 300 K. The profiles have been analyzed mainly in terms of Mn 3d electrons to determine their role in the formation of the total spin moment. We have also computed the spin polarized energy bands, partial and total density of states, Fermi surfaces and spin moments using full potential linearized augmented plane wave and spin polarized relativistic Korringa-Kohn-Rostoker methods. The total spin moments obtained from our magnetic Compton profile data are explained using both the band structure models. The present Compton scattering investigations are also compared with magnetization measurements.

Rotational Invariance of the 2d Spin - Spin Correlation Function

Science.gov (United States)

Pinson, Haru

2012-09-01

At the critical temperature in the 2d Ising model on the square lattice, we establish the rotational invariance of the spin-spin correlation function using the asymptotics of the spin-spin correlation function along special directions (McCoy and Wu in the two dimensional Ising model. Harvard University Press, Cambridge, 1973) and the finite difference Hirota equation for which the spin-spin correlation function is shown to satisfy (Perk in Phys Lett A 79:3-5, 1980; Perk in Proceedings of III international symposium on selected topics in statistical mechanics, Dubna, August 22-26, 1984, JINR, vol II, pp 138-151, 1985).

High spin structure functions

International Nuclear Information System (INIS)

Khan, H.

1990-01-01

This thesis explores deep inelastic scattering of a lepton beam from a polarized nuclear target with spin J=1. After reviewing the formation for spin-1/2, the structure functions for a spin-1 target are defined in terms of the helicity amplitudes for forward compton scattering. A version of the convolution model, which incorporates relativistic and binding energy corrections is used to calculate the structure functions of a neutron target. A simple parameterization of these structure functions is given in terms of a few neutron wave function parameters and the free nucleon structure functions. This allows for an easy comparison of structure functions calculated using different neutron models. (author)

General optimization procedure towards the design of a new family of minimal parameter spin-component-scaled double-hybrid density functional theory.

Science.gov (United States)

Roch, Loïc M; Baldridge, Kim K

2017-10-04

A general optimization procedure towards the development and implementation of a new family of minimal parameter spin-component-scaled double-hybrid (mSD) density functional theory (DFT) is presented. The nature of the proposed exchange-correlation functional establishes a methodology with minimal empiricism. This new family of double-hybrid (DH) density functionals is demonstrated using the PBEPBE functional, illustrating the optimization procedure to the mSD-PBEPBE method, and the performance characteristics shown for a set of non-covalent complexes covering a broad regime of weak interactions. With only two parameters, mSD-PBEPBE and its cost-effective counterpart, RI-mSD-PBEPBE, show a mean absolute error of ca. 0.4 kcal mol -1 averaged over 66 weak interacting systems. Following a successive 2D-grid refinement for a CBS extrapolation of the coefficients, the optimization procedure can be recommended for the design and implementation of a variety of additional DH methods using any of the plethora of currently available functionals.

On the truncation of the number of excited states in density functional theory sum-over-states calculations of indirect spin spin coupling constants

Energy Technology Data Exchange (ETDEWEB)

Zarycz, M. Natalia C., E-mail: mnzarycz@gmail.com; Provasi, Patricio F., E-mail: patricio@unne.edu.ar [Department of Physics, University of Northeastern - CONICET, Av. Libertad 5500, Corrientes W3404AAS (Argentina); Sauer, Stephan P. A., E-mail: sauer@kiku.dk [Department of Chemistry, University of Copenhagen, Universitetsparken 5, DK-2100 Copenhagen Ø (Denmark)

2015-12-28

It is investigated, whether the number of excited (pseudo)states can be truncated in the sum-over-states expression for indirect spin-spin coupling constants (SSCCs), which is used in the Contributions from Localized Orbitals within the Polarization Propagator Approach and Inner Projections of the Polarization Propagator (IPPP-CLOPPA) approach to analyzing SSCCs in terms of localized orbitals. As a test set we have studied the nine simple compounds, CH{sub 4}, NH{sub 3}, H{sub 2}O, SiH{sub 4}, PH{sub 3}, SH{sub 2}, C{sub 2}H{sub 2}, C{sub 2}H{sub 4}, and C{sub 2}H{sub 6}. The excited (pseudo)states were obtained from time-dependent density functional theory (TD-DFT) calculations with the B3LYP exchange-correlation functional and the specialized core-property basis set, aug-cc-pVTZ-J. We investigated both how the calculated coupling constants depend on the number of (pseudo)states included in the summation and whether the summation can be truncated in a systematic way at a smaller number of states and extrapolated to the total number of (pseudo)states for the given one-electron basis set. We find that this is possible and that for some of the couplings it is sufficient to include only about 30% of the excited (pseudo)states.

Two-magnon Raman scattering in a spin density wave antiferromagnet

OpenAIRE

Schoenfeld, Friedhelm; Kampf, Arno P.; Mueller-Hartmann, Erwin

1996-01-01

We present the results for a model calculation of resonant two-magnon Raman scattering in a spin density wave (SDW) antiferromagnet. The resonant enhancement of the two-magnon intensity is obtained from a microscopic analysis of the photon-magnon coupling vertex. By combining magnon-magnon interactions with `triple resonance` phenomena in the vertex function the resulting intensity line shape is found to closely resemble the measured two-magnon Raman signal in antiferromagnetic cuprates. Both...

Relativistic Adiabatic Time-Dependent Density Functional Theory Using Hybrid Functionals and Noncollinear Spin Magnetization

DEFF Research Database (Denmark)

Bast, Radovan; Jensen, Hans Jørgen Aagaard; Saue, Trond

2009-01-01

into reduction of algebra from quaternion to complex or real. For hybrid GGAs with noncollinear spin magnetization we derive a new computationally advantageous equation for the full second variational derivatives of such exchange-correlation functionals. We apply our implementation to calculations on the ns2...... → ns1np1 excitation energies in the Zn, Cd, and Hg atoms (n = 4-6) and (vertical) excitation energies of UO2+ 2 ; and we test the performance of various functionals by comparison with experimental data (group 12 atoms) or higher-level computational results (UO2+2 ). The results indicate...

Calculation of the exchange coupling constants of copper binuclear systems based on spin-flip constricted variational density functional theory.

Science.gov (United States)

Zhekova, Hristina R; Seth, Michael; Ziegler, Tom

2011-11-14

We have recently developed a methodology for the calculation of exchange coupling constants J in weakly interacting polynuclear metal clusters. The method is based on unrestricted and restricted second order spin-flip constricted variational density functional theory (SF-CV(2)-DFT) and is here applied to eight binuclear copper systems. Comparison of the SF-CV(2)-DFT results with experiment and with results obtained from other DFT and wave function based methods has been made. Restricted SF-CV(2)-DFT with the BH&HLYP functional yields consistently J values in excellent agreement with experiment. The results acquired from this scheme are comparable in quality to those obtained by accurate multi-reference wave function methodologies such as difference dedicated configuration interaction and the complete active space with second-order perturbation theory. © 2011 American Institute of Physics

Critical current density for spin transfer torque switching with composite free layer structure

OpenAIRE

You, Chun-Yeol

2009-01-01

Critical current density of composite free layer (CFL) in magnetic tunneling junction is investigated. CFL consists of two exchange coupled ferromagnetic layers, where the coupling is parallel or anti-parallel. Instability condition of the CFL under the spin transfer torque, which is related with critical current density, is obtained by analytic spin wave excitation model and confirmed by macro-spin Landau-Lifshitz-Gilbert equation. The critical current densities for the coupled two identical...

Spin polarized and density modulated phases in symmetric electron-electron and electron-hole bilayers.

Science.gov (United States)

Kumar, Krishan; Moudgil, R K

2012-10-17

We have studied symmetric electron-electron and electron-hole bilayers to explore the stable homogeneous spin phase and the feasibility of inhomogeneous charge-/spin-density ground states. The former is resolved by comparing the ground-state energies in states of different spin polarizations, while the latter is resolved by searching for a divergence in the wavevector-dependent static charge/spin susceptibility. For this endeavour, we have used the dielectric approach within the self-consistent mean-field theory of Singwi et al. We find that the inter-layer interactions tend to change an abrupt spin-polarization transition of an isolated layer into a nearly gradual one, even though the partially spin-polarized phases are not clearly stable within the accuracy of our calculation. The transition density is seen to decrease with a reduction in layer spacing, implying a suppression of spin polarization by inter-layer interactions. Indeed, the suppression shows up distinctly in the spin susceptibility computed from the spin-polarization dependence of the ground-state energy. However, below a critical layer spacing, the unpolarized liquid becomes unstable against a charge-density-wave (CDW) ground state at a density preceding full spin polarization, with the transition density for the CDW state increasing on further reduction in the layer spacing. Due to attractive e-h correlations, the CDW state is found to be more pronounced in the e-h bilayer. On the other hand, the static spin susceptibility diverges only in the long-wavelength limit, which simply represents a transition to the homogeneous spin-polarized phase.

Spin-density wave state in simple hexagonal graphite

Science.gov (United States)

Mosoyan, K. S.; Rozhkov, A. V.; Sboychakov, A. O.; Rakhmanov, A. L.

2018-02-01

Simple hexagonal graphite, also known as AA graphite, is a metastable configuration of graphite. Using tight-binding approximation, it is easy to show that AA graphite is a metal with well-defined Fermi surface. The Fermi surface consists of two sheets, each shaped like a rugby ball. One sheet corresponds to electron states, another corresponds to hole states. The Fermi surface demonstrates good nesting: a suitable translation in the reciprocal space superposes one sheet onto another. In the presence of the electron-electron repulsion, a nested Fermi surface is unstable with respect to spin-density-wave ordering. This instability is studied using the mean-field theory at zero temperature, and the spin-density-wave order parameter is evaluated.

Calculation of exchange coupling constants in triply-bridged dinuclear Cu(II) compounds based on spin-flip constricted variational density functional theory.

Science.gov (United States)

Seidu, Issaka; Zhekova, Hristina R; Seth, Michael; Ziegler, Tom

2012-03-08

The performance of the second-order spin-flip constricted variational density functional theory (SF-CV(2)-DFT) for the calculation of the exchange coupling constant (J) is assessed by application to a series of triply bridged Cu(II) dinuclear complexes. A comparison of the J values based on SF-CV(2)-DFT with those obtained by the broken symmetry (BS) DFT method and experiment is provided. It is demonstrated that our methodology constitutes a viable alternative to the BS-DFT method. The strong dependence of the calculated exchange coupling constants on the applied functionals is demonstrated. Both SF-CV(2)-DFT and BS-DFT affords the best agreement with experiment for hybrid functionals.

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

Science.gov (United States)

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

2018-02-01

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

Leading Twist GPDs and Transverse Spin Densities in a Proton

Science.gov (United States)

Mondal, Chandan; Maji, Tanmay; Chakrabarti, Dipankar; Zhao, Xingbo

2018-05-01

We present a study of both chirally even and odd generalized parton distributions in the leading twist for the quarks in a proton using the light-front wavefunctions of a quark-diquark model predicted by the holographic QCD. For transversely polarized proton, both chiral even and chiral odd GPDs contribute to the spin densities which are related to the GPDs in transverse impact parameter space. Here, we also present a study of the spin densities for transversely polarized quark and proton.

Invariant functionals in higher-spin theory

Directory of Open Access Journals (Sweden)

M.A. Vasiliev

2017-03-01

Full Text Available A new construction for gauge invariant functionals in the nonlinear higher-spin theory is proposed. Being supported by differential forms closed by virtue of the higher-spin equations, invariant functionals are associated with central elements of the higher-spin algebra. In the on-shell AdS4 higher-spin theory we identify a four-form conjectured to represent the generating functional for 3d boundary correlators and a two-form argued to support charges for black hole solutions. Two actions for 3d boundary conformal higher-spin theory are associated with the two parity-invariant higher-spin models in AdS4. The peculiarity of the spinorial formulation of the on-shell AdS3 higher-spin theory, where the invariant functional is supported by a two-form, is conjectured to be related to the holomorphic factorization at the boundary. The nonlinear part of the star-product function F⁎(B(x in the higher-spin equations is argued to lead to divergencies in the boundary limit representing singularities at coinciding boundary space–time points of the factors of B(x, which can be regularized by the point splitting. An interpretation of the RG flow in terms of proposed construction is briefly discussed.

Spontaneous spin polarization in quantum wires

Energy Technology Data Exchange (ETDEWEB)

Vasilchenko, A.A., E-mail: a_vas2002@mail.ru

2015-12-04

The total energy of a quasi-one-dimensional electron system was calculated using the density functional theory. In the absence of a magnetic field, we have found that ferromagnetic state occurs in the quantum wires. The phase diagram of the transition into the spin-polarized state is constructed. The critical electron density below which electrons are in spin-polarized state is estimated analytically. - Highlights: • Density functional theory used to study a spin-polarized state in quantum wires. • The Kohn–Sham equation for quasi-one-dimensional electrons solved numerically. • The phase diagram of the transition into the spin-polarized state is constructed. • The electron density below which electrons are in a spin-polarized state was found. • The critical density of electrons was estimated analytically.

Spontaneous spin polarization in quantum wires

International Nuclear Information System (INIS)

Vasilchenko, A.A.

2015-01-01

The total energy of a quasi-one-dimensional electron system was calculated using the density functional theory. In the absence of a magnetic field, we have found that ferromagnetic state occurs in the quantum wires. The phase diagram of the transition into the spin-polarized state is constructed. The critical electron density below which electrons are in spin-polarized state is estimated analytically. - Highlights: • Density functional theory used to study a spin-polarized state in quantum wires. • The Kohn–Sham equation for quasi-one-dimensional electrons solved numerically. • The phase diagram of the transition into the spin-polarized state is constructed. • The electron density below which electrons are in a spin-polarized state was found. • The critical density of electrons was estimated analytically.

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

Science.gov (United States)

Laqua, Henryk; Kussmann, Jörg; Ochsenfeld, Christian

2018-03-28

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

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

Science.gov (United States)

Laqua, Henryk; Kussmann, Jörg; Ochsenfeld, Christian

2018-03-01

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

Spin and orbital magnetism of coinage metal trimers (Cu3, Ag3, Au3: A relativistic density functional theory study

Directory of Open Access Journals (Sweden)

Mahdi Afshar

2013-11-01

Full Text Available We have demonstrated electronic structure and magnetic properties of Cu3, Ag3 and Au3 trimers using a full potential local orbital method in the framework of relativistic density functional theory. We have also shown that the non-relativistic generalized gradient approximation for the exchange-correlation energy functional gives reliable magnetic properties in coinage metal trimers compared to experiment. In addition we have indicated that the spin-orbit coupling changes the structure and magnetic properties of gold trimer while the structure and magnetic properties of copper and silver trimers are marginally affected. A significant orbital moment of 0.21μB was found for most stable geometry of the gold trimer whereas orbital magnetism is almost quenched in the copper and silver trimers.

Kinetic-energy density functional: Atoms and shell structure

International Nuclear Information System (INIS)

Garcia-Gonzalez, P.; Alvarellos, J.E.; Chacon, E.

1996-01-01

We present a nonlocal kinetic-energy functional which includes an anisotropic average of the density through a symmetrization procedure. This functional allows a better description of the nonlocal effects of the electron system. The main consequence of the symmetrization is the appearance of a clear shell structure in the atomic density profiles, obtained after the minimization of the total energy. Although previous results with some of the nonlocal kinetic functionals have given incipient structures for heavy atoms, only our functional shows a clear shell structure for most of the atoms. The atomic total energies have a good agreement with the exact calculations. Discussion of the chemical potential and the first ionization potential in atoms is included. The functional is also extended to spin-polarized systems. copyright 1996 The American Physical Society

Reduced density-matrix functional theory: Correlation and spectroscopy.

Science.gov (United States)

Di Sabatino, S; Berger, J A; Reining, L; Romaniello, P

2015-07-14

In this work, we explore the performance of approximations to electron correlation in reduced density-matrix functional theory (RDMFT) and of approximations to the observables calculated within this theory. Our analysis focuses on the calculation of total energies, occupation numbers, removal/addition energies, and spectral functions. We use the exactly solvable Hubbard dimer at 1/4 and 1/2 fillings as test systems. This allows us to analyze the underlying physics and to elucidate the origin of the observed trends. For comparison, we also report the results of the GW approximation, where the self-energy functional is approximated, but no further hypothesis is made concerning the approximations of the observables. In particular, we focus on the atomic limit, where the two sites of the dimer are pulled apart and electrons localize on either site with equal probability, unless a small perturbation is present: this is the regime of strong electron correlation. In this limit, using the Hubbard dimer at 1/2 filling with or without a spin-symmetry-broken ground state allows us to explore how degeneracies and spin-symmetry breaking are treated in RDMFT. We find that, within the used approximations, neither in RDMFT nor in GW, the signature of strong correlation is present, when looking at the removal/addition energies and spectral function from the spin-singlet ground state, whereas both give the exact result for the spin-symmetry broken case. Moreover, we show how the spectroscopic properties change from one spin structure to the other.

Density-functional theory simulation of large quantum dots

Science.gov (United States)

Jiang, Hong; Baranger, Harold U.; Yang, Weitao

2003-10-01

Kohn-Sham spin-density functional theory provides an efficient and accurate model to study electron-electron interaction effects in quantum dots, but its application to large systems is a challenge. Here an efficient method for the simulation of quantum dots using density-function theory is developed; it includes the particle-in-the-box representation of the Kohn-Sham orbitals, an efficient conjugate-gradient method to directly minimize the total energy, a Fourier convolution approach for the calculation of the Hartree potential, and a simplified multigrid technique to accelerate the convergence. We test the methodology in a two-dimensional model system and show that numerical studies of large quantum dots with several hundred electrons become computationally affordable. In the noninteracting limit, the classical dynamics of the system we study can be continuously varied from integrable to fully chaotic. The qualitative difference in the noninteracting classical dynamics has an effect on the quantum properties of the interacting system: integrable classical dynamics leads to higher-spin states and a broader distribution of spacing between Coulomb blockade peaks.

Magnetic exchange couplings from constrained density functional theory: an efficient approach utilizing analytic derivatives.

Science.gov (United States)

Phillips, Jordan J; Peralta, Juan E

2011-11-14

We introduce a method for evaluating magnetic exchange couplings based on the constrained density functional theory (C-DFT) approach of Rudra, Wu, and Van Voorhis [J. Chem. Phys. 124, 024103 (2006)]. Our method shares the same physical principles as C-DFT but makes use of the fact that the electronic energy changes quadratically and bilinearly with respect to the constraints in the range of interest. This allows us to use coupled perturbed Kohn-Sham spin density functional theory to determine approximately the corrections to the energy of the different spin configurations and construct a priori the relevant energy-landscapes obtained by constrained spin density functional theory. We assess this methodology in a set of binuclear transition-metal complexes and show that it reproduces very closely the results of C-DFT. This demonstrates a proof-of-concept for this method as a potential tool for studying a number of other molecular phenomena. Additionally, routes to improving upon the limitations of this method are discussed. © 2011 American Institute of Physics

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

Science.gov (United States)

Yin, Shi; Bernstein, Elliot R

2017-10-05

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

Hyperfine electron-nuclear interactions in the frame of the Density Functional and of the Density Matrix Methods

International Nuclear Information System (INIS)

Pavlov, R.L.; Pavlov, L.I.; Raychev, P.P.; Garistov, V.P.; Dimitrova-Ivanovich, M.

2002-01-01

The matrix elements and expectation values of the hyperfine interaction operators are presented in a form suitable for numerical implementation in density matrix methods. The electron-nuclear spin-spin (dipolar and contact) interactions are considered, as well as the interaction between nuclear spin and electron-orbital motions. These interactions from the effective Breit-Pauli Hamiltonian determine the hyperfine structure in ESR spectra and contribute to chemical shifts in NMR. Applying the Wigner-Eckart theorem in the irreducible tensor-operator technique and the spin-space separation scheme, the matrix elements and expectation values of these relativistic corrections are expressed in analytical form. The final results are presented as products, or sums of products, of factors determined by the spin and (or) angular momentum symmetry and a spatial part determined by the action of the symmetrized tensor-operators on the normalized matrix or function of the spin or charge distribution.

Source-Free Exchange-Correlation Magnetic Fields in Density Functional Theory.

Science.gov (United States)

Sharma, S; Gross, E K U; Sanna, A; Dewhurst, J K

2018-03-13

Spin-dependent exchange-correlation energy functionals in use today depend on the charge density and the magnetization density: E xc [ρ, m]. However, it is also correct to define the functional in terms of the curl of m for physical external fields: E xc [ρ,∇ × m]. The exchange-correlation magnetic field, B xc , then becomes source-free. We study this variation of the theory by uniquely removing the source term from local and generalized gradient approximations to the functional. By doing so, the total Kohn-Sham moments are improved for a wide range of materials for both functionals. Significantly, the moments for the pnictides are now in good agreement with experiment. This source-free method is simple to implement in all existing density functional theory codes.

Chiral Spin-Density Wave, Spin-Charge-Chern Liquid, and d+id Superconductivity in 1/4-Doped Correlated Electronic Systems on the Honeycomb Lattice

Directory of Open Access Journals (Sweden)

Shenghan Jiang

2014-09-01

Full Text Available Recently, two interesting candidate quantum phases—the chiral spin-density wave state featuring anomalous quantum Hall effect and the d+id superconductor—were proposed for the Hubbard model on the honeycomb lattice at 1/4 doping. Using a combination of exact diagonalization, density matrix renormalization group, the variational Monte Carlo method, and quantum field theories, we study the quantum phase diagrams of both the Hubbard model and the t-J model on the honeycomb lattice at 1/4 doping. The main advantage of our approach is the use of symmetry quantum numbers of ground-state wave functions on finite-size systems (up to 32 sites to sharply distinguish different quantum phases. Our results show that for 1≲U/t<40 in the Hubbard model and for 0.1spin-density wave state or a spin-charge-Chern liquid, but not a d+id superconductor. However, in the t-J model, upon increasing J, the system goes through a first-order phase transition at J/t=0.80(2 into the d+id superconductor. Here, the spin-charge-Chern liquid state is a new type of topologically ordered quantum phase with Abelian anyons and fractionalized excitations. Experimental signatures of these quantum phases, such as tunneling conductance, are calculated. These results are discussed in the context of 1/4-doped graphene systems and other correlated electronic materials on the honeycomb lattice.

Dynamical corrections to density-functional theory for quasiparticles in ferromagnetic 4f systems. I. T = 0 results for EuO

International Nuclear Information System (INIS)

Nolting, W.; Borstel, G.; Borgiel, W.

1987-01-01

A theory for the electronic quasiparticle spectrum of ferromagnetic 4f systems is presented and applied to the semiconductor EuO. The starting point is a d-f exchange model, which we solve exactly for T = 0. One of the results is a simple relationship between the spin-up quasiparticle energies and the ''free'' Bloch energies epsilon-c/sub m/(k), which we use to fix the epsilon-c/sub m/(k) in a highly realistic manner by performing a new self-consistent spin-polarized band-structure calculation based on density-functional theory. With the so-determined Bloch energies we investigate the spin-down quasiparticle spectrum, which exhibits even at T = 0 strong many-body effects as a consequence of spin-exchange processes between localized magnetic 4f moments and itinerant conduction electrons. We discuss in detail the spin-down quasiparticle spectral density for the ΓL direction, which should be observable in an inverse photoemission experiment. The shape of this function is strongly k dependent, revealing different types of quasiparticles. The prominent quasiparticle peaks in the spin-down quasiparticle spectral density are used to construct a quasiparticle band structure, which shows some striking deviations from the one-particle solution of the density-functional theory. Furthermore, results for the electronic self-energy and the quasiparticle density of states are presented

Dependence of the Spin Transfer Torque Switching Current Density on the Exchange Stiffness Constant

OpenAIRE

You, Chun-Yeol

2012-01-01

We investigate the dependence of the switching current density on the exchange stiffness constant in the spin transfer torque magnetic tunneling junction structure with micromagnetic simulations. Since the widely accepted analytic expression of the switching current density is based on the macro-spin model, there is no dependence of the exchange stiffness constant. When the switching is occurred, however, the spin configuration forms C-, S-type, or complicated domain structures. Since the spi...

Ground-state properties of third-row elements with nonlocal density functionals

International Nuclear Information System (INIS)

Bagno, P.; Jepsen, O.; Gunnarsson, O.

1989-01-01

The cohesive energy, the lattice parameter, and the bulk modulus of third-row elements are calculated using the Langreth-Mehl-Hu (LMH), the Perdew-Wang (PW), and the gradient expansion functionals. The PW functional is found to give somewhat better results than the LMH functional and both are found to typically remove half the errors in the local-spin-density (LSD) approximation, while the gradient expansion gives worse results than the local-density approximation. For Fe both the LMH and PW functionals correctly predict a ferromagnetic bcc ground state, while the LSD approximation and the gradient expansion predict a nonmagnetic fcc ground state

Spin dependent photon structure functions

International Nuclear Information System (INIS)

Manohar, A.V.; Massachusetts Inst. of Tech., Cambridge

1989-01-01

Spin dependent structure functions of the photon are studied using the operator product expansion. There are new twist-two photon and gluon operators which contribute. The structure functions g 1 and F 3 are calculable in QCD, but differ from their free quark values. The corrections to F 3 are suppressed by 1/log Q 2 . The calculation is an extension of the analysis of Witten for the spin averaged structure functions F 1 and F 2 . (orig.)

Joint refinement model for the spin resolved one-electron reduced density matrix of YTiO3 using magnetic structure factors and magnetic Compton profiles data.

Science.gov (United States)

Gueddida, Saber; Yan, Zeyin; Kibalin, Iurii; Voufack, Ariste Bolivard; Claiser, Nicolas; Souhassou, Mohamed; Lecomte, Claude; Gillon, Béatrice; Gillet, Jean-Michel

2018-04-28

In this paper, we propose a simple cluster model with limited basis sets to reproduce the unpaired electron distributions in a YTiO 3 ferromagnetic crystal. The spin-resolved one-electron-reduced density matrix is reconstructed simultaneously from theoretical magnetic structure factors and directional magnetic Compton profiles using our joint refinement algorithm. This algorithm is guided by the rescaling of basis functions and the adjustment of the spin population matrix. The resulting spin electron density in both position and momentum spaces from the joint refinement model is in agreement with theoretical and experimental results. Benefits brought from magnetic Compton profiles to the entire spin density matrix are illustrated. We studied the magnetic properties of the YTiO 3 crystal along the Ti-O 1 -Ti bonding. We found that the basis functions are mostly rescaled by means of magnetic Compton profiles, while the molecular occupation numbers are mainly modified by the magnetic structure factors.

Proximity effects on the spin density waves in X/Cr(001) multilayers (X = Sn, V, and Mn)

Energy Technology Data Exchange (ETDEWEB)

Amitouche, F. [Laboratoire de Physique et Chimie Quantique, Universite Mouloud Mammeri de Tizi-Ouzou, B.P. No17 RP, 15000 Tizi-Ouzou (Algeria); Bouarab, S., E-mail: bouarab_said@mail.ummto.d [Laboratoire de Physique et Chimie Quantique, Universite Mouloud Mammeri de Tizi-Ouzou, B.P. No17 RP, 15000 Tizi-Ouzou (Algeria); Tazibt, S. [Laboratoire de Physique et Chimie Quantique, Universite Mouloud Mammeri de Tizi-Ouzou, B.P. No17 RP, 15000 Tizi-Ouzou (Algeria); Vega, A. [Departamento de Fisica Teorica, Atomica y Optica, Universidad de Valladolid, Prado de la Magdalena s/n, E-47011 Valladolid (Spain); Demangeat, C. [Institut de Physique, 3 rue de l' Universite 67000 Strasbourg (France)

2011-01-03

We present ab initio density functional calculations of the electronic structure and magnetic properties of X{sub 2}/Cr{sub 36}(001) and X{sub 1}/Cr{sub 37}(001) multilayers, with X = Sn, V and Mn, to investigate the impact of the proximity effects of the X layers on the spin density waves of the Cr slab. We find different magnetic profiles corresponding to the spin density wave and to the layered antiferromagnetic configurations. The nature of the different magnetic solutions is discussed in terms of the different interfacial environments in the proximity of Sn, V or Mn. The magnetic behavior at the interface is discussed in connection with the electronic structure through the density of electronic states projected at the interfacial X and Cr sites. We compare the results with those previously obtained for Fe{sub 3}/X{sub 1}/Cr{sub 37}/X{sub 1}(001) multilayers to analyze the role played by the ferromagnetic iron slab.

Proximity effects on the spin density waves in X/Cr(001) multilayers (X = Sn, V, and Mn)

International Nuclear Information System (INIS)

Amitouche, F.; Bouarab, S.; Tazibt, S.; Vega, A.; Demangeat, C.

2011-01-01

We present ab initio density functional calculations of the electronic structure and magnetic properties of X 2 /Cr 36 (001) and X 1 /Cr 37 (001) multilayers, with X = Sn, V and Mn, to investigate the impact of the proximity effects of the X layers on the spin density waves of the Cr slab. We find different magnetic profiles corresponding to the spin density wave and to the layered antiferromagnetic configurations. The nature of the different magnetic solutions is discussed in terms of the different interfacial environments in the proximity of Sn, V or Mn. The magnetic behavior at the interface is discussed in connection with the electronic structure through the density of electronic states projected at the interfacial X and Cr sites. We compare the results with those previously obtained for Fe 3 /X 1 /Cr 37 /X 1 (001) multilayers to analyze the role played by the ferromagnetic iron slab.

Electronic correlation without double counting via a combination of spin projected Hartree-Fock and density functional theories

Energy Technology Data Exchange (ETDEWEB)

Garza, Alejandro J.; Jiménez-Hoyos, Carlos A. [Department of Chemistry, Rice University, Houston, Texas 77251-1892 (United States); Scuseria, Gustavo E. [Department of Chemistry and Department of Physics and Astronomy, Rice University, Houston, Texas 77251-1892, USA and Chemistry Department, Faculty of Science, King Abdulaziz University, Jeddah 21589 (Saudi Arabia)

2014-06-28

Several schemes to avoid the double counting of correlations in methods that merge multireference wavefunctions with density functional theory (DFT) are studied and here adapted to a combination of spin-projected Hartree-Fock (SUHF) and DFT. The advantages and limitations of the new method, denoted SUHF+f{sub c}DFT, are explored through calculations on benchmark sets in which the accounting of correlations is challenging for pure SUHF or DFT. It is shown that SUHF+f{sub c}DFT can greatly improve the description of certain molecular properties (e.g., singlet-triplet energy gaps) which are not improved by simple addition of DFT dynamical correlation to SUHF. However, SUHF+f{sub c}DFT is also shown to have difficulties dissociating certain types of bonds and describing highly charged ions with static correlation. Possible improvements to the current SUHF+f{sub c}DFT scheme are discussed in light of these results.

Spin observables in p-barp → ΛΛ and density-matrix constraints

International Nuclear Information System (INIS)

Elchikh, Mokhtar; Richard, Jean-Marc

2005-01-01

The positivity conditions of the spin density matrix constrain the spin observables of the reaction p-barp → Λ-barΛ, leading to model-independent, non-trivial inequalities. The formalism is briefly presented and examples of inequalities are provided

Spin density measurement of water-bridged Co-dimer using polarized neutrons

DEFF Research Database (Denmark)

Damgaard-Møller, Emil; Overgaard, Jacob; Chilton, Nick

present an experimentally determined spin density using polarized neutron diffraction in a simple water-bridged cobalt dimer [Co2(H2O)(piv)4(Hpiv)2(py)2] which is known to have a small ferromagnetic coupling between the spin centers. Visualizing the SDD could get us one step further in understanding...

Effect of external magnetic field on superconducting and spin density wave gaps of high-Tc superconductors

International Nuclear Information System (INIS)

Pradhan, B.; Raj, B.K.; Rout, G.C.

2009-01-01

A theoretical model is addressed here to study the interplay of the superconductivity (SC) and the spin density wave (SDW) long range orders in underdoped region in the vicinity of on-set of superconductivity in presence of an external magnetic field. The order parameters are calculated by using Zubarev's technique of Green's functions and determined numerically self-consistently. The gap parameters are found to be strongly coupled to each other through their coupling constants. The interplay displays BCS type two gaps in the quasi-particle density of states (DOS) which resemble the tunneling conductance of STM experiments. The gap edges in the DOS appear at ±(z+z 1 ) and ±(z-z 1 ). The applied magnetic field further induces Zeeman splitting which is explained on the basis of spin-filter effect of tunneling experiment.

Effect of deformation and orientation on spin orbit density dependent nuclear potential

Science.gov (United States)

Mittal, Rajni; Kumar, Raj; Sharma, Manoj K.

2017-11-01

Role of deformation and orientation is investigated on spin-orbit density dependent part VJ of nuclear potential (VN=VP+VJ) obtained within semi-classical Thomas Fermi approach of Skyrme energy density formalism. Calculations are performed for 24-54Si+30Si reactions, with spherical target 30Si and projectiles 24-54Si having prolate and oblate shapes. The quadrupole deformation β2 is varying within range of 0.023 ≤ β2 ≤0.531 for prolate and -0.242 ≤ β2 ≤ -0.592 for oblate projectiles. The spin-orbit dependent potential gets influenced significantly with inclusion of deformation and orientation effect. The spin-orbit barrier and position gets significantly influenced by both the sign and magnitude of β2-deformation. Si-nuclei with β220. The possible role of spin-orbit potential on barrier characteristics such as barrier height, barrier curvature and on the fusion pocket is also probed. In reference to prolate and oblate systems, the angular dependence of spin-orbit potential is further studied on fusion cross-sections.

Spin-dependent level density in interacting Boson-Fermion-Fermion model of the Odd-Odd Nucleus 196Au

International Nuclear Information System (INIS)

Kabashi, S.; Bekteshi, S.; Ahmetaj, S.; Shaqiri, Z.

2009-01-01

The level density of the odd-odd nucleus 196 Au is investigated in the interacting boson-fermion-fermion model (IBFFM) which accounts for collectivity and complex interaction between quasiparticle and collective modes.The IBFFM spin-dependent level densities show high-spin reduction with respect to Bethe formula.This can be well accounted for by a modified spin-dependent level density formula. (authors)

Multireference Density Functional Theory with Generalized Auxiliary Systems for Ground and Excited States.

Science.gov (United States)

Chen, Zehua; Zhang, Du; Jin, Ye; Yang, Yang; Su, Neil Qiang; Yang, Weitao

2017-09-21

To describe static correlation, we develop a new approach to density functional theory (DFT), which uses a generalized auxiliary system that is of a different symmetry, such as particle number or spin, from that of the physical system. The total energy of the physical system consists of two parts: the energy of the auxiliary system, which is determined with a chosen density functional approximation (DFA), and the excitation energy from an approximate linear response theory that restores the symmetry to that of the physical system, thus rigorously leading to a multideterminant description of the physical system. The electron density of the physical system is different from that of the auxiliary system and is uniquely determined from the functional derivative of the total energy with respect to the external potential. Our energy functional is thus an implicit functional of the physical system density, but an explicit functional of the auxiliary system density. We show that the total energy minimum and stationary states, describing the ground and excited states of the physical system, can be obtained by a self-consistent optimization with respect to the explicit variable, the generalized Kohn-Sham noninteracting density matrix. We have developed the generalized optimized effective potential method for the self-consistent optimization. Among options of the auxiliary system and the associated linear response theory, reformulated versions of the particle-particle random phase approximation (pp-RPA) and the spin-flip time-dependent density functional theory (SF-TDDFT) are selected for illustration of principle. Numerical results show that our multireference DFT successfully describes static correlation in bond dissociation and double bond rotation.

Density functional application to strongly correlated electron systems

International Nuclear Information System (INIS)

Eschrig, H.; Koepernik, K.; Chaplygin, I.

2003-01-01

The local spin density approximation plus onsite Coulomb repulsion approach (LSDA+U) to density functional theory is carefully reanalyzed. Its possible link to single-particle Green's function theory is occasionally discussed. A simple and elegant derivation of the important sum rules for the on-site interaction matrix elements linking them to the values of U and J is presented. All necessary expressions for an implementation of LSDA+U into a non-orthogonal basis solver for the Kohn-Sham equations are given, and implementation into the full-potential local-orbital solver (Phys. Rev. B 59 (1999) 1743) is made. Results of application to several planar cuprate structures are reported in detail and conclusions on the interpretation of the physics of the electronic structure of the cuprates are drawn

Characterizing Bonding Patterns in Diradicals and Triradicals by Density-Based Wave Function Analysis: A Uniform Approach.

Science.gov (United States)

Orms, Natalie; Rehn, Dirk R; Dreuw, Andreas; Krylov, Anna I

2018-02-13

Density-based wave function analysis enables unambiguous comparisons of the electronic structure computed by different methods and removes ambiguity of orbital choices. We use this tool to investigate the performance of different spin-flip methods for several prototypical diradicals and triradicals. In contrast to previous calibration studies that focused on energy gaps between high- and low spin-states, we focus on the properties of the underlying wave functions, such as the number of effectively unpaired electrons. Comparison of different density functional and wave function theory results provides insight into the performance of the different methods when applied to strongly correlated systems such as polyradicals. We show that canonical molecular orbitals for species like large copper-containing diradicals fail to correctly represent the underlying electronic structure due to highly non-Koopmans character, while density-based analysis of the same wave function delivers a clear picture of the bonding pattern.

Communication: Evaluating non-empirical double hybrid functionals for spin-state energetics in transition-metal complexes

Science.gov (United States)

Wilbraham, Liam; Adamo, Carlo; Ciofini, Ilaria

2018-01-01

The computationally assisted, accelerated design of inorganic functional materials often relies on the ability of a given electronic structure method to return the correct electronic ground state of the material in question. Outlining difficulties with current density functionals and wave function-based approaches, we highlight why double hybrid density functionals represent promising candidates for this purpose. In turn, we show that PBE0-DH (and PBE-QIDH) offers a significant improvement over its hybrid parent functional PBE0 [as well as B3LYP* and coupled cluster singles and doubles with perturbative triples (CCSD(T))] when computing spin-state splitting energies, using high-level diffusion Monte Carlo calculations as a reference. We refer to the opposing influence of Hartree-Fock (HF) exchange and MP2, which permits higher levels of HF exchange and a concomitant reduction in electronic density error, as the reason for the improved performance of double-hybrid functionals relative to hybrid functionals. Additionally, using 16 transition metal (Fe and Co) complexes, we show that low-spin states are stabilised by increasing contributions from MP2 within the double hybrid formulation. Furthermore, this stabilisation effect is more prominent for high field strength ligands than low field strength ligands.

Spin-Wave Wave Function for Quantum Spin Models : Condensed Matter and Statistical Physics

OpenAIRE

Franjo, FRANJIC; Sandro, SORELLA; Istituto Nazionale di Fisica della Materia International School for Advance Studies; Istituto Nazionale di Fisica della Materia International School for Advance Studies

1997-01-01

We present a new approach to determine an accurate variational wave function for general quantum spin models, completely defined by a consistency requirement with the simple and well-known linear spin-wave expansion. With this wave function, it is also possible to obtain the correct behavior of the long distance correlation functions for the 1D S=1/2 antiferromagnet. In 2D the proposed spin-wave wave function represents an excellent approximation to the exact ground state of the S=1.2 XY mode...

Spin effects in the screening and Auger neutralization of He+ ions in a spin-polarized electron gas

International Nuclear Information System (INIS)

Alducin, M.; Diez Muino, R.; Juaristi, J.I.

2005-01-01

The screening of a He + ion embedded in a free electron gas is studied for different spin-polarizations of the medium. Density functional theory and the local spin density approximation are used to calculate the induced electronic density for each spin orientation, i.e. parallel or antiparallel to the spin of the electron bound to the ion. Since both the He + ion and the electron gas are spin-polarized, we analyze in detail the spin state of the screening cloud for the two different possibilities: the spin of the bound electron can be parallel to either the majority spin or the minority spin in the medium. Finally, the spin-dependent Kohn-Sham orbitals are used to calculate the Auger neutralization rate of the He + ion. The polarization of the Auger excited electron is influenced by the spin-polarization of the medium. The results are discussed in terms of the spin-dependent screening and the indistinguishability of electrons with the same spin state

Interplay between spin polarization and color superconductivity in high density quark matter

DEFF Research Database (Denmark)

Tsue, Yasuhiko; da Providência, João; Providência, Constança

2013-01-01

Here, it is suggested that a four-point interaction of the tensor type may lead to spin polarization in quark matter at high density. It is found that the two-flavor superconducting phase and the spin polarized phase correspond to distinct local minima of a certain generalized thermodynamical pot...

Spin density and orbital optimization in open shell systems: A rational and computationally efficient proposal

Energy Technology Data Exchange (ETDEWEB)

Giner, Emmanuel, E-mail: gnrmnl@unife.it; Angeli, Celestino, E-mail: anc@unife.it [Dipartimento di Scienze Chimiche e Famaceutiche, Universita di Ferrara, Via Fossato di Mortara 17, I-44121 Ferrara (Italy)

2016-03-14

The present work describes a new method to compute accurate spin densities for open shell systems. The proposed approach follows two steps: first, it provides molecular orbitals which correctly take into account the spin delocalization; second, a proper CI treatment allows to account for the spin polarization effect while keeping a restricted formalism and avoiding spin contamination. The main idea of the optimization procedure is based on the orbital relaxation of the various charge transfer determinants responsible for the spin delocalization. The algorithm is tested and compared to other existing methods on a series of organic and inorganic open shell systems. The results reported here show that the new approach (almost black-box) provides accurate spin densities at a reasonable computational cost making it suitable for a systematic study of open shell systems.

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

Science.gov (United States)

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

2016-07-21

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

Quantum entanglement and thermal reduced density matrices in fermion and spin systems on ladders

International Nuclear Information System (INIS)

Chen, Xiao; Fradkin, Eduardo

2013-01-01

Numerical studies of the reduced density matrix of a gapped spin-1/2 Heisenberg antiferromagnet on a two-leg ladder find that it has the same form as the Gibbs density matrix of a gapless spin-1/2 Heisenberg antiferromagnetic chain at a finite temperature determined by the spin gap of the ladder. We investigate this interesting result by considering a model of free fermions on a two-leg ladder (gapped by the inter-chain tunneling operator) and in spin systems on a ladder with a gapped ground state using exact solutions and several controlled approximations. We calculate the reduced density matrix and the entanglement entropy for a leg of the ladder (i.e. a cut made between the chains). In the fermionic system we find the exact form of the reduced density matrix for one of the chains and determine the entanglement spectrum explicitly. Here we find that in the weak tunneling limit of the ladder the entanglement entropy of one chain of the gapped ladder has a simple and universal form dictated by conformal invariance. In the case of the spin system, we consider the strong coupling limit by using perturbation theory and get the reduced density matrix by the Schmidt decomposition. The entanglement entropies of a general gapped system of two coupled conformal field theories (in 1 + 1 dimensions) are discussed using the replica trick and scaling arguments. We show that (1) for a system with a bulk gap the reduced density matrix has the form of a thermal density matrix, (2) the long-wavelength modes of one subsystem (a chain) of a gapped coupled system are always thermal, (3) the von Neumann entropy equals the thermodynamic entropy of one chain, and (4) the bulk gap plays the role of effective temperature. (paper)

Zeta Function Expression of Spin Partition Functions on Thermal AdS3

Directory of Open Access Journals (Sweden)

Floyd L.Williams

2015-07-01

Full Text Available We find a Selberg zeta function expression of certain one-loop spin partition functions on three-dimensional thermal anti-de Sitter space. Of particular interest is the partition function of higher spin fermionic particles. We also set up, in the presence of spin, a Patterson-type formula involving the logarithmic derivative of zeta.

Coupled spin and charge collective excitations in a spin polarized electron gas

International Nuclear Information System (INIS)

Marinescu, D.C.; Quinn, J.J.; Yi, K.S.

1997-01-01

The charge and longitudinal spin responses induced in a spin polarized quantum well by a weak electromagnetic field are investigated within the framework of the linear response theory. The authors evaluate the excitation frequencies for the intra- and inter-subband transitions of the collective charge and longitudinal spin density oscillations including many-body corrections beyond the random phase approximation through the spin dependent local field factors, G σ ± (q,ω). An equation-of-motion method was used to obtain these corrections in the limit of long wavelengths, and the results are given in terms of the equilibrium pair correlation function. The finite degree of spin polarization is shown to introduce coupling between the charge and spin density modes, in contrast with the result for an unpolarized system

Designing organic spin filters in the coherent tunneling regime.

Science.gov (United States)

Herrmann, Carmen; Solomon, Gemma C; Ratner, Mark A

2011-06-14

Spin filters, that is, systems which preferentially transport electrons of a certain spin orientation, are an important element for spintronic schemes and in chemical and biological instances of spin-selective electronic communication. We study the relation between molecular structure and spin filtering functionality employing a theoretical analysis of both model and stable organic radicals based on substituted benzene, which are bound to gold electrodes, with a combination of density functional theory and the Landauer-Imry-Büttiker approach. We compare the spatial distribution of the spin density and of the frontier central subsystem molecular orbitals, and local contributions to the transmission. Our results suggest that the delocalization of the singly occupied molecular orbital and of the spin density onto the benzene ring connected to the electrodes, is a good, although not the sole indicator of spin filtering functionality. The stable radicals under study do not effectively act as spin filters, while the model phenoxy-based radicals are effective due to their much larger spin delocalization. These conclusions may also be of interest for electron transfer experiments in electron donor-bridge-acceptor complexes.

Spin observables in antiproton-proton to AntiLambda-Lambda and density-matrix constraints

OpenAIRE

Elchikh, Mokhtar; Richard, Jean-Marc

2005-01-01

The positivity conditions of the spin density matrix constrain the spin observables of the reaction antiproton-proton to AntiLambda-Lambda, leading to model-independent, non-trivial inequalities. The formalism is briefly presented and examples of inequalities are provided.

Spin and orbital magnetisation densities determined by Compton scattering of photons

International Nuclear Information System (INIS)

Collins, S.P.; Laundy, D.; Cooper, M.J.; Lovesey, S.W.; Uppsala Univ.

1990-03-01

Compton scattering of a circularly polarized photon beam is shown to provide direct information on orbital and spin magnetisation densities. Experiments are reported which demonstrate the feasibility of the method by correctly predicting the ratio of spin and orbital magnetisation components in iron and cobalt. A partially polarised beam of 45 keV photons from the Daresbury Synchrotron Radiation Source produces charge-magnetic interference scattering which is measured by a field-difference method. Theory shows that the interference cross section contains the Compton profile of polarised electrons modulated by a structure factor which is a weighted sum of spin and orbital magnetisations. In particular, the scattering geometry for which the structure factor vanishes yields a unique value for the ratio of the magnetisation densities. Compton scattering, being an incoherent process, provides data on total unit cell magnetisations which can be directly compared with bulk data. In this respect, Compton scattering complements magnetic neutron and photon Bragg diffraction. (author)

Reduced density matrix functional theory at finite temperature

Energy Technology Data Exchange (ETDEWEB)

Baldsiefen, Tim

2012-10-15

Density functional theory (DFT) is highly successful in many fields of research. There are, however, areas in which its performance is rather limited. An important example is the description of thermodynamical variables of a quantum system in thermodynamical equilibrium. Although the finite-temperature version of DFT (FT-DFT) rests on a firm theoretical basis and is only one year younger than its brother, groundstate DFT, it has been successfully applied to only a few problems. Because FT-DFT, like DFT, is in principle exact, these shortcomings can be attributed to the difficulties of deriving valuable functionals for FT-DFT. In this thesis, we are going to present an alternative theoretical description of quantum systems in thermal equilibrium. It is based on the 1-reduced density matrix (1RDM) of the system, rather than on its density and will rather cumbersomly be called finite-temperature reduced density matrix functional theory (FT-RDMFT). Its zero-temperature counterpart (RDMFT) proved to be successful in several fields, formerly difficult to address via DFT. These fields include, for example, the calculation of dissociation energies or the calculation of the fundamental gap, also for Mott insulators. This success is mainly due to the fact that the 1RDM carries more directly accessible ''manybody'' information than the density alone, leading for example to an exact description of the kinetic energy functional. This sparks the hope that a description of thermodynamical systems employing the 1RDM via FT-RDMFT can yield an improvement over FT-DFT. Giving a short review of RDMFT and pointing out difficulties when describing spin-polarized systems initiates our work. We then lay the theoretical framework for FT-RDMFT by proving the required Hohenberg-Kohn-like theorems, investigating and determining the domain of FT-RDMFT functionals and by deriving several properties of the exact functional. Subsequently, we present a perturbative method to

Reduced density matrix functional theory at finite temperature

International Nuclear Information System (INIS)

Baldsiefen, Tim

2012-10-01

Density functional theory (DFT) is highly successful in many fields of research. There are, however, areas in which its performance is rather limited. An important example is the description of thermodynamical variables of a quantum system in thermodynamical equilibrium. Although the finite-temperature version of DFT (FT-DFT) rests on a firm theoretical basis and is only one year younger than its brother, groundstate DFT, it has been successfully applied to only a few problems. Because FT-DFT, like DFT, is in principle exact, these shortcomings can be attributed to the difficulties of deriving valuable functionals for FT-DFT. In this thesis, we are going to present an alternative theoretical description of quantum systems in thermal equilibrium. It is based on the 1-reduced density matrix (1RDM) of the system, rather than on its density and will rather cumbersomly be called finite-temperature reduced density matrix functional theory (FT-RDMFT). Its zero-temperature counterpart (RDMFT) proved to be successful in several fields, formerly difficult to address via DFT. These fields include, for example, the calculation of dissociation energies or the calculation of the fundamental gap, also for Mott insulators. This success is mainly due to the fact that the 1RDM carries more directly accessible ''manybody'' information than the density alone, leading for example to an exact description of the kinetic energy functional. This sparks the hope that a description of thermodynamical systems employing the 1RDM via FT-RDMFT can yield an improvement over FT-DFT. Giving a short review of RDMFT and pointing out difficulties when describing spin-polarized systems initiates our work. We then lay the theoretical framework for FT-RDMFT by proving the required Hohenberg-Kohn-like theorems, investigating and determining the domain of FT-RDMFT functionals and by deriving several properties of the exact functional. Subsequently, we present a perturbative method to iteratively construct

Defective aluminium nitride nanotubes: a new way for spintronics? A density functional study

International Nuclear Information System (INIS)

Simeoni, M; Santucci, S; Picozzi, S; Delley, B

2006-01-01

The structural and electronic properties (in terms of Mulliken charges, density of states and band structures) of pristine and defective (10,0) AlN nanotubes have been calculated within density functional theory. The results show that, in several defective tubes, a spontaneous spin-polarization arises, due to the presence of spin-split flat bands close to the Fermi level, with a strong localization of the corresponding electronic states and of the magnetic moments. The highest positive spin-magnetization (3 μ B per cell) is found for the vacancy in the Al site, while the other magnetic tubes (the vacancy in N, C and O substitutional for N and Al, respectively) show a magnetization of only 1 μ B per cell. The spontaneous magnetization of some defective tubes might open the way to their use for spintronic applications

Nuclear inelastic scattering and density functional theory studies of a one-dimensional spin crossover [Fe(1,2,4-triazole)2(1,2,4-triazolato)](BF4) molecular chain.

Science.gov (United States)

Jenni, Kevin; Scherthan, Lena; Faus, Isabelle; Marx, Jennifer; Strohm, Cornelius; Herlitschke, Marcus; Wille, Hans-Christian; Würtz, Peter; Schünemann, Volker; Wolny, Juliusz A

2017-07-26

Nuclear inelastic scattering (NIS) experiments have been performed in order to study the vibrational dynamics of the low- and high-spin states of the polynuclear 1D spin crossover compound [Fe(1,2,4-triazole) 2 (1,2,4-triazolato)](BF 4 ) (1). Density functional theory (DFT) calculations using the functional B3LYP* and the basis set CEP-31G for heptameric and nonameric models of the compound yielded the normal vibrations and electronic energies for high-spin and low-spin isomers of three models differing in the distribution of anionic trz - ligands and BF 4 - anions. On the basis of the obtained energies a structural model with a centrosymmetric Fe(trzH) 4 (trz - ) 2 coordination core of the mononuclear unit of the chain is proposed. The obtained distribution of the BF 4 - counteranions in the proposed structure is similar to that obtained on the basis of X-ray powder diffraction studies by Grossjean et al. (Eur. J. Inorg. Chem., 2013, 796). The NIS data of the system diluted to 10% Fe(ii) content in a 90% Zn(ii) matrix (compound (2)) show a characteristic change of the spectral pattern of the low-spin centres, compared to the low-spin phase of the parent Fe(ii) complex (1). DFT calculations reveal that this is caused by a change of the structure of the neighbours of the low-spin centres. The spectral pattern of the high-spin centres in (2) is within a good approximation identical to that of the high-spin Fe(ii) isomer of (1). The inspection of the molecular orbitals of the monomeric model systems of [Fe(trzH) 4 (trz - ) 2 ] and [Fe(trzH) 6 ], together with calculations of spin transition energies, point towards the importance of an electrostatic effect caused by the negatively charged ligands. This results in the stabilisation of the low-spin state of the complex containing the anionic ligand and shortening of the Fe-N(trz - ) compared to the Fe-N(trzH) bond in high-spin, but not in low-spin [Fe(trzH) 4 (trz - ) 2 ].

Green's function approach to calculate spin injection in quantum dot

International Nuclear Information System (INIS)

Tan, S.G.; Jalil, M.B.A.; Liew, Thomas; Teo, K.L.

2006-01-01

We present a theoretical model to study spin injection (η) through a quantum dot system sandwiched by two ferromagnetic contacts. The effect of contact magnetization on η was studied using Green's function descriptions of the density of states. Green's function models have the advantages that coherent effects of temperature, electron occupation in the QD, and lead perturbation on the state wave function and hence the current can be formally included in the calculations. In addition, self-consistent treatment of current with applied electrochemical potential or lead conductivity, a necessary step which has not been considered in previous works, has also been implemented in our model

Spin Propensities of Octahedral Complexes From Density Functional Theory

DEFF Research Database (Denmark)

Mortensen, Sara R.; Kepp, Kasper Planeta

2015-01-01

assessment of spin state propensities versus ligand and metal type and reveal, e.g., that CN- is consistently weaker than CO for M(II) but stronger than CO for M(III) and SCN- and NCS- change order in M(II) versus M(III) complexes. Contrary to expectation based on the spectrochemical series, Cl- and Br...

Non-local ground-state functional for quantum spin chains with translational broken symmetry

Energy Technology Data Exchange (ETDEWEB)

Libero, Valter L.; Penteado, Poliana H.; Veiga, Rodrigo S. [Universidade de Sao Paulo (IFSC/USP), Sao Carlos, SP (Brazil). Inst. de Fisica

2011-07-01

Full text. Thanks to the development and use of new materials with special doping, it becomes relevant the study of Heisenberg spin-chains with broken translational symmetry, induced for instance by finite-size effects, bond defects or by impurity spin in the chain. The exact numerical results demands huge computational efforts, due to the size of the Hilbert space involved and the lack of symmetry to exploit. Density Functional Theory (DFT) has been considered a simple alternative to obtain ground-state properties for such systems. Usually, DFT starts with a uniform system to build the correlation energy and after implement a local approximation to construct local functionals. Based on our prove of the Hohenberg-Kohn theorem for Heisenberg models, and in order to describe more realistic models, we have recently developed a non-local exchange functional for the ground-state energy of quantum-spin chains. A alternating-bond chain is used to obtain the correlation energy and a local unit-cell approximation - LUCA, is defined in the context of DFT. The alternating chain is a good starting point to construct functionals since it is intrinsically non-homogeneous, therefore instead of the usual local approximation (like LDA for electronic systems) we need to introduce an approximation based upon a unit cell concept, that renders a non-local functional in the bond exchange interaction. The agreement with exact numerical data (obtained only for small chains, although the functional can be applied for chains with arbitrary size) is significantly better than in our previous local formulation, even for chains with several ferromagnetic or antiferromagnetic bond defects. These results encourage us to extend the concept of LUCA for chains with alternating-spin magnitudes. We also have constructed a non-local functional based on an alternating-spin chain, instead of a local alternating-bond, using spin-wave-theory. Because of its non-local nature, this functional is expected to

Non-local ground-state functional for quantum spin chains with translational broken symmetry

International Nuclear Information System (INIS)

Libero, Valter L.; Penteado, Poliana H.; Veiga, Rodrigo S.

2011-01-01

Full text. Thanks to the development and use of new materials with special doping, it becomes relevant the study of Heisenberg spin-chains with broken translational symmetry, induced for instance by finite-size effects, bond defects or by impurity spin in the chain. The exact numerical results demands huge computational efforts, due to the size of the Hilbert space involved and the lack of symmetry to exploit. Density Functional Theory (DFT) has been considered a simple alternative to obtain ground-state properties for such systems. Usually, DFT starts with a uniform system to build the correlation energy and after implement a local approximation to construct local functionals. Based on our prove of the Hohenberg-Kohn theorem for Heisenberg models, and in order to describe more realistic models, we have recently developed a non-local exchange functional for the ground-state energy of quantum-spin chains. A alternating-bond chain is used to obtain the correlation energy and a local unit-cell approximation - LUCA, is defined in the context of DFT. The alternating chain is a good starting point to construct functionals since it is intrinsically non-homogeneous, therefore instead of the usual local approximation (like LDA for electronic systems) we need to introduce an approximation based upon a unit cell concept, that renders a non-local functional in the bond exchange interaction. The agreement with exact numerical data (obtained only for small chains, although the functional can be applied for chains with arbitrary size) is significantly better than in our previous local formulation, even for chains with several ferromagnetic or antiferromagnetic bond defects. These results encourage us to extend the concept of LUCA for chains with alternating-spin magnitudes. We also have constructed a non-local functional based on an alternating-spin chain, instead of a local alternating-bond, using spin-wave-theory. Because of its non-local nature, this functional is expected to

Spin polarized states in strongly asymmetric nuclear matter

International Nuclear Information System (INIS)

Isayev, A.A.; Yang, J.

2004-01-01

The possibility of appearance of spin polarized states in strongly asymmetric nuclear matter is analyzed within the framework of a Fermi liquid theory with the Skyrme effective interaction. The zero temperature dependence of the neutron and proton spin polarization parameters as functions of density is found for SLy4 and SLy5 effective forces. It is shown that at some critical density strongly asymmetric nuclear matter undergoes a phase transition to the state with the oppositely directed spins of neutrons and protons while the state with the same direction of spins does not appear. In comparison with neutron matter, even small admixture of protons strongly decreases the threshold density of spin instability. It is clarified that protons become totally polarized within a very narrow density domain while the density profile of the neutron spin polarization parameter is characterized by the appearance of long tails near the transition density

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

Science.gov (United States)

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

2017-05-01

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

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

Energy Technology Data Exchange (ETDEWEB)

Yang, Xiaotian Derrick; Patel, Anand H. G.; González-Espinoza, Cristina E.; Ayers, Paul W. [Department of Chemistry and Chemical Biology, McMaster University, Hamilton, Ontario LBS 4M1 (Canada); Miranda-Quintana, Ramón Alain [Department of Chemistry and Chemical Biology, McMaster University, Hamilton, Ontario LBS 4M1 (Canada); Laboratory of Computational and Theoretical Chemistry, Faculty of Chemistry, University of Havana, Havana (Cuba); Heidar-Zadeh, Farnaz [Department of Chemistry and Chemical Biology, McMaster University, Hamilton, Ontario LBS 4M1 (Canada); Department of Inorganic and Physical Chemistry, Ghent University, Krijgslaan 281 (S3), 9000 Gent (Belgium); Center for Molecular Modeling, Ghent University, Technologiepark 903, 9052 Zwijnaarde (Belgium)

2016-07-21

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

Spin precession and spin waves in a chiral electron gas: Beyond Larmor's theorem

Science.gov (United States)

Karimi, Shahrzad; Baboux, Florent; Perez, Florent; Ullrich, Carsten A.; Karczewski, Grzegorz; Wojtowicz, Tomasz

2017-07-01

Larmor's theorem holds for magnetic systems that are invariant under spin rotation. In the presence of spin-orbit coupling this invariance is lost and Larmor's theorem is broken: for systems of interacting electrons, this gives rise to a subtle interplay between the spin-orbit coupling acting on individual single-particle states and Coulomb many-body effects. We consider a quasi-two-dimensional, partially spin-polarized electron gas in a semiconductor quantum well in the presence of Rashba and Dresselhaus spin-orbit coupling. Using a linear-response approach based on time-dependent density-functional theory, we calculate the dispersions of spin-flip waves. We obtain analytic results for small wave vectors and up to second order in the Rashba and Dresselhaus coupling strengths α and β . Comparison with experimental data from inelastic light scattering allows us to extract α and β as well as the spin-wave stiffness very accurately. We find significant deviations from the local density approximation for spin-dependent electron systems.

Impact of spin-orbit density dependent potential in heavy ion reactions forming Se nuclei

Energy Technology Data Exchange (ETDEWEB)

Rajni; Sharma, Ishita; Sharma, Manoj K. [Thapar University, School of Physics and Materials Science, Patiala (India); Jain, Deepika [Mata Gujri College, Department of Physics, Fatehgarh Sahib (India)

2017-10-15

The Skyrme energy density formalism is employed to explore the effect of spin-orbit interaction potential by considering a two nucleon transfer process via various entrance channels such as {sup 23}Na + {sup 49}V, {sup 25}Mg + {sup 47}Ti, {sup 27}Al + {sup 45}Sc, {sup 29}Si + {sup 43}Ca and {sup 31}P + {sup 41}K, all forming the same compound system {sup 72}Se*, using both spherical as well as quadrupole deformed (β{sub 2}) nuclei. For spherical nuclei, the spin-orbit density part V{sub J} of nuclear potential remains unaffected with the transfer of two nucleons from the target to the projectile, however, show notable variation in magnitude after inclusion of deformation effects. Likewise, deformations play an important role in the spin-orbit density independent part V{sub P}, as the fusion pocket start appears, which otherwise diminish for the spherical nuclei. Further, the effect of an increase in the N/Z ratio of Se is explored on V{sub J} as well as V{sub P} and results are compared with transfer channels. In addition to this, the role of double spin-orbit parameters (W{sub 0} and W{sub 0}{sup '}) with relative contribution of the isoscalar and isovector parts of spin-orbit strength is explored in view of SkI2, SkI3 and SkI4 Skyrme forces. Beside this, the decay path of {sup 72}Se* nucleus formed in {sup 27}Al + {sup 45}Sc reaction is investigated within the framework of dynamical cluster decay model (DCM), where the nuclear proximity potential is obtained by both Skyrme energy density formalism (SEDF) and proximity pocket formula. The fusion hindrance in the {sup 27}Al + {sup 45}Sc reaction is also addressed via the barrier lowering parameter ΔV{sub B}. Finally, the contribution of spin-orbit density dependent interaction potential is estimated for the {sup 27}Al + {sup 45}Sc reaction using single (W{sub 0} or W{sub 0}{sup '}) and double spin-orbit parameters (W{sub 0} and W{sub 0}{sup '}). (orig.)

Glass transition in the spin-density wave phase of (TMTSF)2PF6

DEFF Research Database (Denmark)

Lasjaunias, J.C.; Biljakovic, K.; Nad, F.

1994-01-01

We present the results of low frequency dielectric measurements and a detailed kinetic investigation of the specific heat anomaly in the spin-density wave phase of (TMTSF)(2)PF6 in the temperature range between 2 and 4 K. The dielectric relaxation shows a critical slowing down towards a ''static'......'' glass transition around 2 K. The jump in the specific heat in different controlled kinetic conditions shows all the characteristics of freezing in supercooled liquids. Both effects give direct evidence of a glass transition in the spin-density wave ground state....

Density functional calculations for atoms, molecules and clusters

International Nuclear Information System (INIS)

Gunnarsson, O.; Jones, R.O.

1980-01-01

The density functional formalism provides a framework for including exchange and correlation effects in the calculation of ground state properties of many-electron systems. The reduction of the problem to the solution of single-particle equations leads to important numerical advantages over other ab initio methods of incorporating correlation effects. The essential features of the scheme are outlined and results obtained for atomic and molecular systems are surveyed. The local spin density (LSD) approximation gives generally good results for systems where the bonding involves s and p electrons, but results are less satisfactory for d-bonded systems. Non-local modifications to the LSD approximation have been tested on atomic systems yielding much improved total energies. (Auth.)

High spin-filter efficiency and Seebeck effect through spin-crossover iron–benzene complex

Energy Technology Data Exchange (ETDEWEB)

Yan, Qiang; Zhou, Liping, E-mail: zhoulp@suda.edu.cn; Cheng, Jue-Fei; Wen, Zhongqian; Han, Qin; Wang, Xue-Feng [College of Physics, Optoelectronics and Energy and Collaborative Innovation Center of Suzhou Nano Science and Technology, Soochow University, Suzhou 215006 (China)

2016-04-21

Electronic structures and coherent quantum transport properties are explored for spin-crossover molecule iron-benzene Fe(Bz){sub 2} using density functional theory combined with non-equilibrium Green’s function. High- and low-spin states are investigated for two different lead-molecule junctions. It is found that the asymmetrical T-shaped contact junction in the high-spin state behaves as an efficient spin filter while it has a smaller conductivity than that in the low-spin state. Large spin Seebeck effect is also observed in asymmetrical T-shaped junction. Spin-polarized properties are absent in the symmetrical H-shaped junction. These findings strongly suggest that both the electronic and contact configurations play significant roles in molecular devices and metal-benzene complexes are promising materials for spintronics and thermo-spintronics.

Spin polarization and magnetization of conduction-band dilute-magnetic-semiconductor quantum wells with non-step-like density of states

International Nuclear Information System (INIS)

Simserides, Constantinos

2005-01-01

We study the magnetization, M, and the spin polarization, ζ, of n-doped non-magnetic-semiconductor (NMS)/narrow to wide dilute-magnetic-semiconductor (DMS)/n-doped NMS quantum wells, as a function of the temperature, T, and the in-plane magnetic field, B. Under such conditions the density of states (DOS) deviates from the occasionally stereotypic step-like form, both quantitatively and qualitatively. The DOS modification causes an impressive fluctuation of M in cases of vigorous competition between spatial and magnetic confinement. At low T, the enhanced electron spin-splitting, U oσ , acquires its bigger value. At higher T, U oσ decreases, augmenting the influence of the spin-up electrons. Increasing B, U oσ increases and accordingly electrons populate spin-down subbands while they abandon spin-up subbands. Furthermore, due to the DOS modification, all energetically higher subbands become gradually depopulated

Spin-spin correlations in the tt'-Hubbard model

International Nuclear Information System (INIS)

Husslein, T.; Newns, D.M.; Mattutis, H.G.; Pattnaik, P.C.; Morgenstern, I.; Singer, J.M.; Fettes, W.; Baur, C.

1994-01-01

We present calculations of the tt'-Hubbard model using Quantum Monte Carlo techniques. The parameters are chosen so that the van Hove Singularity in the density of states and the Fermi level coincide. We study the behaviour of the system with increasing Hubbard interaction U. Special emphasis is on the spin-spin correlation (SSC). Unusual behaviour for large U is observed there and in the momentum distribution function (n(q)). (orig.)

Density functional theory: Foundations reviewed

Energy Technology Data Exchange (ETDEWEB)

Kryachko, Eugene S., E-mail: eugene.kryachko@ulg.ac.be [Bogolyubov Institute for Theoretical Physics, Kiev, 03680 (Ukraine); Ludeña, Eduardo V., E-mail: popluabe@yahoo.es [Centro de Química, Instituto Venezolano de Investigaciones Científicas, IVIC, Apartado 21827, Caracas 1020-A (Venezuela, Bolivarian Republic of); Prometheus Program, Senescyt (Ecuador); Grupo Ecuatoriano para el Estudio Experimental y Teórico de Nanosistemas, GETNano, USFQ, N104-E, Quito (Ecuador); Escuela Politécnica Superior del Litoral, ESPOL, Guayaquil (Ecuador)

2014-11-10

-geared functionals. These problems are discussed by making reference to ab initio DFT as well as to the local-scaling-transformation version of DFT, LS-DFT. In addition, we examine the question of the accuracy of approximate exchange–correlation functionals in the light of their non-observance of the variational principle. Why do approximate functionals yield reasonable (and accurate) descriptions of many molecular and condensed matter properties? Are the conditions imposed on exchange and correlation functionals sufficiently adequate to produce accurate semi-empirical functionals? In this respect, we consider the question of whether the results reflect a true approach to chemical accuracy or are just the outcome of a virtuoso-like performance which cannot be systematically improved. We discuss the issue of the accuracy of the contemporary DFT results by contrasting them to those obtained by the alternative RDMT and NOFT. We discuss the possibility of improving DFT functionals by applying in a systematic way the N-representability conditions on the 2-RDM. In this respect, we emphasize the possibility of constructing 2-matrices in the context of the local scaling transformation version of DFT to which the N-representability condition of RDM theory may be applied. We end up our revision of HKS-DFT by considering some of the problems related to spin symmetry and discuss some current issues dealing with a proper treatment of open-shell systems. We are particularly concerned, as in the rest of this paper, mostly with foundational issues arising in the construction of functionals. We dedicate the whole Section  4 to the local-scaling transformation version of density functional theory, LS-DFT. The reason is that in this theory some of the fundamental problems that appear in HKS-DFT, have been solved. For example, in LS-DFT the functionals are, in principle, designed to fulfill v- and N-representability conditions from the outset. This is possible because LS-DFT is based on density

The Role of Self-Interaction Corrections, Vibrations, and Spin-Orbit in Determining the Ground Spin State in a Simple Heme

Directory of Open Access Journals (Sweden)

Der-you Kao

2017-10-01

Full Text Available Without self-interaction corrections or the use of hybrid functionals, approximations to the density-functional theory (DFT often favor intermediate spin systems over high-spin systems. In this paper, we apply the recently proposed Fermi–Löwdin-orbital self-interaction corrected density functional formalism to a simple tetra-coordinated Fe(II-porphyrin molecule and show that the energetic orderings of the S = 1 and S = 2 spin states are changed qualitatively relative to the results of Generalized Gradient Approximation (developed by Perdew, Burke, and Ernzerhof, PBE-GGA and Local Density Approximation (developed by Perdew and Wang, PW92-LDA. Because the energetics, associated with changes in total spin, are small, we have also calculated the second-order spin–orbit energies and the zero-point vibrational energies to determine whether such corrections could be important in metal-substituted porphins. Our results find that the size of the spin–orbit and vibrational corrections to the energy orderings are small compared to the changes due to the self-interaction correction. Spin dependencies in the Infrared (IR/Raman spectra and the zero-field splittings are provided as a possible means for identifying the spin in porphyrins containing Fe(II.

Spin orientations of the spin-half Ir(4+) ions in Sr3NiIrO6, Sr2IrO4, and Na2IrO3: Density functional, perturbation theory, and Madelung potential analyses.

Science.gov (United States)

Gordon, Elijah E; Xiang, Hongjun; Köhler, Jürgen; Whangbo, Myung-Hwan

2016-03-21

The spins of the low-spin Ir(4+) (S = 1/2, d(5)) ions at the octahedral sites of the oxides Sr3NiIrO6, Sr2IrO4, and Na2IrO3 exhibit preferred orientations with respect to their IrO6 octahedra. We evaluated the magnetic anisotropies of these S = 1/2 ions on the basis of density functional theory (DFT) calculations including spin-orbit coupling (SOC), and probed their origin by performing perturbation theory analyses with SOC as perturbation within the LS coupling scheme. The observed spin orientations of Sr3NiIrO6 and Sr2IrO4 are correctly predicted by DFT calculations, and are accounted for by the perturbation theory analysis. As for the spin orientation of Na2IrO3, both experimental studies and DFT calculations have not been unequivocal. Our analysis reveals that the Ir(4+) spin orientation of Na2IrO3 should have nonzero components along the c- and a-axis directions. The spin orientations determined by DFT calculations are sensitive to the accuracy of the crystal structures employed, which is explained by perturbation theory analyses when interactions between adjacent Ir(4+) ions are taken into consideration. There are indications implying that the 5d electrons of Na2IrO3 are less strongly localized compared with those of Sr3NiIrO6 and Sr2IrO4. This implication was confirmed by showing that the Madelung potentials of the Ir(4+) ions are less negative in Na2IrO3 than in Sr3NiIrO6 and Sr2IrO4. Most transition-metal S = 1/2 ions do have magnetic anisotropies because the SOC induces interactions among their crystal-field split d-states, and the associated mixing of the states modifies only the orbital parts of the states. This finding cannot be mimicked by a spin Hamiltonian because this model Hamiltonian lacks the orbital degree of freedom, thereby leading to the spin-half syndrome. The spin-orbital entanglement for the 5d spin-half ions Ir(4+) is not as strong as has been assumed.

Density matrix-based time-dependent configuration interaction approach to ultrafast spin-flip dynamics

Science.gov (United States)

Wang, Huihui; Bokarev, Sergey I.; Aziz, Saadullah G.; Kühn, Oliver

2017-08-01

Recent developments in attosecond spectroscopy yield access to the correlated motion of electrons on their intrinsic timescales. Spin-flip dynamics is usually considered in the context of valence electronic states, where spin-orbit coupling is weak and processes related to the electron spin are usually driven by nuclear motion. However, for core-excited states, where the core-hole has a nonzero angular momentum, spin-orbit coupling is strong enough to drive spin-flips on a much shorter timescale. Using density matrix-based time-dependent restricted active space configuration interaction including spin-orbit coupling, we address an unprecedentedly short spin-crossover for the example of L-edge (2p→3d) excited states of a prototypical Fe(II) complex. This process occurs on a timescale, which is faster than that of Auger decay (∼4 fs) treated here explicitly. Modest variations of carrier frequency and pulse duration can lead to substantial changes in the spin-state yield, suggesting its control by soft X-ray light.

Effect of external magnetic field on superconducting and spin density wave gaps of high-T{sub c} superconductors

Energy Technology Data Exchange (ETDEWEB)

Pradhan, B., E-mail: brunda@iopb.res.i [Govt. Science College, Malkangiri 764 048 (India); Raj, B.K. [B.J.B. College, Bhubaneswar 751 014 (India); Rout, G.C., E-mail: gcr@iopb.res.i [Condensed Matter Physics Group P.G. Dept. of Applied Physics and Ballistics, F.M. University, Balasore 756 019 (India)

2009-07-01

A theoretical model is addressed here to study the interplay of the superconductivity (SC) and the spin density wave (SDW) long range orders in underdoped region in the vicinity of on-set of superconductivity in presence of an external magnetic field. The order parameters are calculated by using Zubarev's technique of Green's functions and determined numerically self-consistently. The gap parameters are found to be strongly coupled to each other through their coupling constants. The interplay displays BCS type two gaps in the quasi-particle density of states (DOS) which resemble the tunneling conductance of STM experiments. The gap edges in the DOS appear at +-(z+z{sub 1}) and +-(z-z{sub 1}). The applied magnetic field further induces Zeeman splitting which is explained on the basis of spin-filter effect of tunneling experiment.

Interplay of charge density wave and spin density wave in high-Tc superconductors

International Nuclear Information System (INIS)

Pradhan, B.; Raj, B.K.; Rout, G.C.

2008-01-01

We present a mean-field theory theoretical model study for the coexistence of the two strongly interacting charge density wave (CDW) and spin density wave (SDW) for high-T c cuprates in the underdoped region before the onset of the superconductivity in the system. The analytic expressions for the temperature dependence of the CDW and SDW order parameters are derived and solved self-consistently. Their interplay is studied by varying their respective coupling constants. It is observed that in the interplay region both the gap parameters exhibit very strong dependence of their gap values for the coupling constants. Further, the electronic density of states (DOS) for the conduction electrons, which represents the scanning tunneling data, show two gap parameters in the interplay region from these experimental data. Our model can help to determine separately the CDW and SDW parameters

Star-product functions in higher-spin theory and locality

Energy Technology Data Exchange (ETDEWEB)

Vasiliev, M.A. [I.E. Tamm Department of Theoretical Physics, Lebedev Physical Institute,Leninsky prospect 53, 119991, Moscow (Russian Federation)

2015-06-04

Properties of the functional classes of star-product elements associated with higher-spin gauge fields and gauge parameters are elaborated. Cohomological interpretation of the nonlinear higher-spin equations is given. An algebra ℋ, where solutions of the nonlinear higher-spin equations are valued, is found. A conjecture on the classes of star-product functions underlying (non)local maps and gauge transformations in the nonlinear higher-spin theory is proposed.

Observability of the probability current density using spin rotator as a quantum clock

International Nuclear Information System (INIS)

Home, D.; Alok Kumar Pan; Md Manirul Ali

2005-01-01

Full text: An experimentally realizable scheme is formulated which can test any quantum mechanical approach for calculating the arrival time distribution. This is specifically illustrated by using the modulus of the probability current density for calculating the arrival time distribution of spin-1/2 neutral particles at the exit point of a spin rotator (SR) which contains a constant magnetic field. Such a calculated time distribution is then used for evaluating the distribution of spin orientations along different directions for these particles emerging from the SR. Based on this, the result of spin measurement along any arbitrary direction for such an ensemble is predicted. (author)

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

Science.gov (United States)

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

2016-05-01

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

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

Energy Technology Data Exchange (ETDEWEB)

Sun, Jianwei; Yang, Zenghui; Peng, Haowei [Department of Physics, Temple University, Philadelphia, Pennsylvania 19122 (United States); Perdew, John P. [Department of Physics, Temple University, Philadelphia, Pennsylvania 19122 (United States); Department of Chemistry, Temple University, Philadelphia, Pennsylvania 19122 (United States)

2016-05-21

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

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

International Nuclear Information System (INIS)

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

2016-01-01

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

A new spin-functional MOSFET based on magnetic tunnel junction technology: pseudo-spin-MOSFET

OpenAIRE

Shuto, Yusuke; Nakane, Ryosho; Wang, Wenhong; Sukegawa, Hiroaki; Yamamoto, Shuu'ichirou; Tanaka, Masaaki; Inomata, Koichiro; Sugahara, Satoshi

2009-01-01

We fabricated and characterized a new spin-functional MOSFET referred to as a pseudo-spin-MOSFET (PS-MOSFET). The PS-MOSFET is a circuit using an ordinary MOSFET and magnetic tunnel junction (MTJ) for reproducing functions of spin-transistors. Device integration techniques for a bottom gate MOSFET using a silicon-on-insulator (SOI) substrate and for an MTJ with a full-Heusler alloy electrode and MgO tunnel barrier were developed. The fabricated PS-MOSFET exhibited high and low transconductanc...

Tunable spin waves in diluted magnetic semiconductor nanoribbon

Science.gov (United States)

Lyu, Pin; Zhang, Jun-Yi

2018-01-01

The spin wave excitation spectrum in diluted magnetic semiconductor (DMS) nanoribbons was calculated by taking account of the quantum confinement effect of carriers and spin waves. By introducing the boundary condition for the spin waves, we derived the spin wave dispersion using the path-integral formulation and Green's function method. It was shown that the spin wave excitation spectrum is discrete due to the confinement effect and strongly dependent on the carrier density, the magnetic ion density, and the width of the nanoribbon. When the width of the nanoribbon is beyond the typical nanoscales, the size effect on the excitation energies of the spin waves disappears in our calculation, which is in qualitative agreement with no obvious size effect observed in the as-made nanodevices of (Ga,Mn)As in this size regime. Our results provide a potential way to control the spin waves in the DMS nanoribbon not only by the carrier density and the magnetic ion density but also by the nanostructure geometry.

Light-front wave function of composite system with spin

International Nuclear Information System (INIS)

Karmanov, V.A.

1979-01-01

The method to construct the relativistic wave function with spin on the light front is developed. The spin structure of the deuteron wave function in relativistic range is found. The calculation methods are illustrated by the calculation of elastic pd-scattering cross section. The consideration carried out is equivalent to the solution of the problem of taking into account the spins and angular momenta in the parton wave functions in the infinite momentum frame

Efficient density matrix renormalization group algorithm to study Y junctions with integer and half-integer spin

KAUST Repository

Kumar, Manoranjan

2016-02-03

An efficient density matrix renormalization group (DMRG) algorithm is presented and applied to Y junctions, systems with three arms of n sites that meet at a central site. The accuracy is comparable to DMRG of chains. As in chains, new sites are always bonded to the most recently added sites and the superblock Hamiltonian contains only new or once renormalized operators. Junctions of up to N=3n+1≈500 sites are studied with antiferromagnetic (AF) Heisenberg exchange J between nearest-neighbor spins S or electron transfer t between nearest neighbors in half-filled Hubbard models. Exchange or electron transfer is exclusively between sites in two sublattices with NA≠NB. The ground state (GS) and spin densities ρr=⟨Szr⟩ at site r are quite different for junctions with S=1/2, 1, 3/2, and 2. The GS has finite total spin SG=2S(S) for even (odd) N and for MG=SG in the SG spin manifold, ρr>0(<0) at sites of the larger (smaller) sublattice. S=1/2 junctions have delocalized states and decreasing spin densities with increasing N. S=1 junctions have four localized Sz=1/2 states at the end of each arm and centered on the junction, consistent with localized states in S=1 chains with finite Haldane gap. The GS of S=3/2 or 2 junctions of up to 500 spins is a spin density wave with increased amplitude at the ends of arms or near the junction. Quantum fluctuations completely suppress AF order in S=1/2 or 1 junctions, as well as in half-filled Hubbard junctions, but reduce rather than suppress AF order in S=3/2 or 2 junctions.

Efficient density matrix renormalization group algorithm to study Y junctions with integer and half-integer spin

KAUST Repository

Kumar, Manoranjan; Parvej, Aslam; Thomas, Simil; Ramasesha, S.; Soos, Z. G.

2016-01-01

An efficient density matrix renormalization group (DMRG) algorithm is presented and applied to Y junctions, systems with three arms of n sites that meet at a central site. The accuracy is comparable to DMRG of chains. As in chains, new sites are always bonded to the most recently added sites and the superblock Hamiltonian contains only new or once renormalized operators. Junctions of up to N=3n+1≈500 sites are studied with antiferromagnetic (AF) Heisenberg exchange J between nearest-neighbor spins S or electron transfer t between nearest neighbors in half-filled Hubbard models. Exchange or electron transfer is exclusively between sites in two sublattices with NA≠NB. The ground state (GS) and spin densities ρr=⟨Szr⟩ at site r are quite different for junctions with S=1/2, 1, 3/2, and 2. The GS has finite total spin SG=2S(S) for even (odd) N and for MG=SG in the SG spin manifold, ρr>0(<0) at sites of the larger (smaller) sublattice. S=1/2 junctions have delocalized states and decreasing spin densities with increasing N. S=1 junctions have four localized Sz=1/2 states at the end of each arm and centered on the junction, consistent with localized states in S=1 chains with finite Haldane gap. The GS of S=3/2 or 2 junctions of up to 500 spins is a spin density wave with increased amplitude at the ends of arms or near the junction. Quantum fluctuations completely suppress AF order in S=1/2 or 1 junctions, as well as in half-filled Hubbard junctions, but reduce rather than suppress AF order in S=3/2 or 2 junctions.

Breaking the current density threshold in spin-orbit-torque magnetic random access memory

Science.gov (United States)

Zhang, Yin; Yuan, H. Y.; Wang, X. S.; Wang, X. R.

2018-04-01

Spin-orbit-torque magnetic random access memory (SOT-MRAM) is a promising technology for the next generation of data storage devices. The main bottleneck of this technology is the high reversal current density threshold. This outstanding problem is now solved by a new strategy in which the magnitude of the driven current density is fixed while the current direction varies with time. The theoretical limit of minimal reversal current density is only a fraction (the Gilbert damping coefficient) of the threshold current density of the conventional strategy. The Euler-Lagrange equation for the fastest magnetization reversal path and the optimal current pulse is derived for an arbitrary magnetic cell and arbitrary spin-orbit torque. The theoretical limit of minimal reversal current density and current density for a GHz switching rate of the new reversal strategy for CoFeB/Ta SOT-MRAMs are, respectively, of the order of 105 A/cm 2 and 106 A/cm 2 far below 107 A/cm 2 and 108 A/cm 2 in the conventional strategy. Furthermore, no external magnetic field is needed for a deterministic reversal in the new strategy.

Spin currents of charged Dirac particles in rotating coordinates

Science.gov (United States)

Dayi, Ö. F.; Yunt, E.

2018-03-01

The semiclassical Boltzmann transport equation of charged, massive fermions in a rotating frame of reference, in the presence of external electromagnetic fields is solved in the relaxation time approach to establish the distribution function up to linear order in the electric field in rotating coordinates, centrifugal force and the derivatives. The spin and spin current densities are calculated by means of this distribution function at zero temperature up to the first order. It is shown that the nonequilibrium part of the distribution function yields the spin Hall effect for fermions constrained to move in a plane perpendicular to the angular velocity and magnetic field. Moreover it yields an analogue of Ohm's law for spin currents whose resistivity depends on the external magnetic field and the angular velocity of the rotating frame. Spin current densities in three-dimensional systems are also established.

Density-functional theory for ensembles of fractionally occupied states. II. Application to the He atom

International Nuclear Information System (INIS)

Oliveira, L.N.; Gross, E.K.U.; Kohn, W.

1988-01-01

The two density-functional methods of calculating excitation energies proposed in the preceding paper, combined with the recently formulated quasi-local-density approximation for the equiensemble exchange-correlation energy functional [W. Kohn, Phys. Rev. A 34, 737 (1986)], are applied to the He atom. Although the splittings between nearly degenerate levels with different angular momenta are badly overestimated, in both approaches the averages over angular momentum and spin of the experimental excitation energies measured from the ionization threshold are reproduced within a few percent. The computed self-consistent ensemble-averaged densities and the Kohn-Sham potentials associated with them are discussed

Persistent Spin Current in a Hard-Wall Confining Quantum Wire with Weak Dresselhaus Spin-Orbit Coupling

Institute of Scientific and Technical Information of China (English)

FU Xi; ZHOU Guang-Hui

2009-01-01

We investigate theoretically the spin current in a quantum wire with weak Dresselhaus spin-orbit coupling connected to two normal conductors.Both the quantum wire and conductors are described by a hard-wall confining potential.Using the electron wave-functions in the quantum wire and a new definition of spin current, we have calculated the elements of linear spin current density jTs,xi and jTs,yi(I = x, y, z).We lind that the elements jTs,xx and jTs,yy have a antisymmetrical relation and the element jTs,yz has the same amount level jTs,xx and jTs,yy.We also find a net linear spin current density, which has peaks at the center of quantum wire.The net linear spin current can induce a linear electric field, which may imply a way of spin current detection.

Giant spin-orbit-induced spin splitting in two-dimensional transition-metal dichalcogenide semiconductors

KAUST Repository

Zhu, Zhiyong

2011-10-14

Fully relativistic first-principles calculations based on density functional theory are performed to study the spin-orbit-induced spin splitting in monolayer systems of the transition-metal dichalcogenides MoS2, MoSe2, WS2, and WSe2. All these systems are identified as direct-band-gap semiconductors. Giant spin splittings of 148–456 meV result from missing inversion symmetry. Full out-of-plane spin polarization is due to the two-dimensional nature of the electron motion and the potential gradient asymmetry. By suppression of the Dyakonov-Perel spin relaxation, spin lifetimes are expected to be very long. Because of the giant spin splittings, the studied materials have great potential in spintronics applications.

Giant spin-orbit-induced spin splitting in two-dimensional transition-metal dichalcogenide semiconductors

KAUST Repository

Zhu, Zhiyong; Cheng, Yingchun; Schwingenschlö gl, Udo

2011-01-01

Fully relativistic first-principles calculations based on density functional theory are performed to study the spin-orbit-induced spin splitting in monolayer systems of the transition-metal dichalcogenides MoS2, MoSe2, WS2, and WSe2. All these systems are identified as direct-band-gap semiconductors. Giant spin splittings of 148–456 meV result from missing inversion symmetry. Full out-of-plane spin polarization is due to the two-dimensional nature of the electron motion and the potential gradient asymmetry. By suppression of the Dyakonov-Perel spin relaxation, spin lifetimes are expected to be very long. Because of the giant spin splittings, the studied materials have great potential in spintronics applications.

Density of states and phase diagram of the antiferromagnetic spin chain with Dzyaloshinsky-Moriya interaction and spin-phonon coupling

International Nuclear Information System (INIS)

Wang Qin; Chen Hong; Zheng Hang

2007-01-01

The effects of DM interaction on the density-of-states, the dimerization and the phase diagram in the antiferromagnetic Heisenberg chain coupled with quantum phonons have been studied by a nonadiabatic analytical approach. The results show that the effect of the DM interaction is to increase the staggered antisymmetric spin exchange interaction order but to decrease the spin dimerization and their competitions result in the lattice dimerization ordering parameter to increase for large staggered DM interaction parameter β and decrease for small β. A crossover of β exists in which the dimerization ordering parameter changes non-monotonously. As the DM interaction parameter D increases, depending on the appropriate values of spin-phonon coupling, phonon frequency and β, the system undergoes phase transition from spin gapless state to gapped state or reversely and can even reenter between the two states. The relation between the phonon-staggered ordering parameter, the spin-dimer order parameter and the staggered DM interaction order parameter gives clearly their contributing weights to the lattice dimerization

Raman scattering in cuprate superconductors : an analysis in the spin bag model

International Nuclear Information System (INIS)

Behera, S.N.; Gaitonde, D.M.

1992-01-01

The spin bag model for the high temperature superconductivity (SC) in the cuprates is reformulated, so that the spin density wave (SDW) collective mode mediated pairing interaction between the doped charge carriers, has a formal similarity to the usual phonon mediated BCS mechanism. The collective modes of the spin bag superconductor are calculated and the spectral density function for the amplitude mode is plotted. The self energy and the spectral density function of an optic phonon are calculated in the spin bag superconducting state. The spectral density function does not couple to the SDW-amplitude mode. A low frequency is shown to harden while the high frequency (greater than the SC-gap) one softens; which are features in qualitative agreement with the behaviour seen in the Raman data. When the phonon frequency is larger than the SC-gap, its spectral function shows a low frequency weak peak, attributed to the SC-gap excitation which is not observed experimentally. (author). 21 refs., 3 figs

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

Science.gov (United States)

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

2016-01-12

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

Spin Polarization Oscillations without Spin Precession: Spin-Orbit Entangled Resonances in Quasi-One-Dimensional Spin Transport

Directory of Open Access Journals (Sweden)

D. H. Berman

2014-03-01

Full Text Available Resonant behavior involving spin-orbit entangled states occurs for spin transport along a narrow channel defined in a two-dimensional electron gas, including an apparent rapid relaxation of the spin polarization for special values of the channel width and applied magnetic field (so-called ballistic spin resonance. A fully quantum-mechanical theory for transport using multiple subbands of the one-dimensional system provides the dependence of the spin density on the applied magnetic field and channel width and position along the channel. We show how the spatially nonoscillating part of the spin density vanishes when the Zeeman energy matches the subband energy splittings. The resonance phenomenon persists in the presence of disorder.

Covariant Density Functionals: time-odd channel investigated

International Nuclear Information System (INIS)

Afanasjev, A. V.; Abusara, H.

2009-01-01

The description of exotic nuclear systems and phenomena requires a detailed understanding of all channels of density functional theories. The role of time-odd mean fields, their evidence in experiment, and an accurate description of these fields are subject of current interest. Recent studies advanced the understanding of these fields in energy density functional theories based on the Skyrme force [1,2]. Time-odd mean fields are related to nuclear magnetism in covariant density functional (CDF) theories [3]. They arise from space-like components of vector mesons and Lorentz invariance requires that their coupling strengths are identical to that of time-like components. There were only few limited efforts to understand the role of time-odd mean fields in covariant density functional theory [4,5]. For example, the microscopic role of nuclear magnetism and its impact on rotational properties of nuclei has been studied in Ref. [5]. It is known that time-odd mean fields modify the angular momentum content of the single-particle orbitals and thus the moments of inertia, effective alignments, alignment gains at the band crossings and other physical observables. We aim on more detailed and systematic understanding of the role of time-odd mean fields in covariant density functional theory. This investigation covers both rotating and non-rotating systems. It is shown that contrary to the Skyrme energy density functionals time-odd mean fields of CDF theory always provide additional binding in the systems with broken time-reversal symmetry (rotating nuclei, odd mass nuclei). This additional binding increases with spin and has its maximum exactly at the terminating state [6], where it can reach several MeV. The impact of time-odd mean fields on the properties of rotating systems has been studied in a systematic way (as a function of particle number and deformation) across the nuclear chart [7]. In addition, this contribution extends these studies to non-rotating systems such as

Experimental determination of spin-dependent electron density by joint refinement of X-ray and polarized neutron diffraction data.

Science.gov (United States)

Deutsch, Maxime; Claiser, Nicolas; Pillet, Sébastien; Chumakov, Yurii; Becker, Pierre; Gillet, Jean Michel; Gillon, Béatrice; Lecomte, Claude; Souhassou, Mohamed

2012-11-01

New crystallographic tools were developed to access a more precise description of the spin-dependent electron density of magnetic crystals. The method combines experimental information coming from high-resolution X-ray diffraction (XRD) and polarized neutron diffraction (PND) in a unified model. A new algorithm that allows for a simultaneous refinement of the charge- and spin-density parameters against XRD and PND data is described. The resulting software MOLLYNX is based on the well known Hansen-Coppens multipolar model, and makes it possible to differentiate the electron spins. This algorithm is validated and demonstrated with a molecular crystal formed by a bimetallic chain, MnCu(pba)(H(2)O)(3)·2H(2)O, for which XRD and PND data are available. The joint refinement provides a more detailed description of the spin density than the refinement from PND data alone.

Persistent Spin Current in a Hard-Wall Confining Quantum Wire with Weak Dresselhaus Spin-Orbit Coupling

International Nuclear Information System (INIS)

Fu Xi; Zhou Guanghui

2009-01-01

We investigate theoretically the spin current in a quantum wire with weak Dresselhaus spin-orbit coupling connected to two normal conductors. Both the quantum wire and conductors are described by a hard-wall confining potential. Using the electron wave-functions in the quantum wire and a new definition of spin current, we have calculated the elements of linear spin current density j s,xi T and j s,yi T (i = x, y, z). We find that the elements j T s,xx and j T s,yy have a antisymmetrical relation and the element j T s,yz has the same amount level as j s,xx T and j s,yy T . We also find a net linear spin current density, which has peaks at the center of quantum wire. The net linear spin current can induce a linear electric field, which may imply a way of spin current detection.

Current-induced spin polarization in InGaAs and GaAs epilayers with varying doping densities

Science.gov (United States)

Luengo-Kovac, M.; Huang, S.; Del Gaudio, D.; Occena, J.; Goldman, R. S.; Raimondi, R.; Sih, V.

2017-11-01

The current-induced spin polarization and momentum-dependent spin-orbit field were measured in InxGa1 -xAs epilayers with varying indium concentrations and silicon doping densities. Samples with higher indium concentrations and carrier concentrations and lower mobilities were found to have larger electrical spin generation efficiencies. Furthermore, current-induced spin polarization was detected in GaAs epilayers despite the absence of measurable spin-orbit fields, indicating that the extrinsic contributions to the spin-polarization mechanism must be considered. Theoretical calculations based on a model that includes extrinsic contributions to the spin dephasing and the spin Hall effect, in addition to the intrinsic Rashba and Dresselhaus spin-orbit coupling, are found to reproduce the experimental finding that the crystal direction with the smaller net spin-orbit field has larger electrical spin generation efficiency and are used to predict how sample parameters affect the magnitude of the current-induced spin polarization.

Structural and magnetic properties of double-perovskite Ba2MnMoO6 by density functional theory

International Nuclear Information System (INIS)

Cardona, R.; Landinez Tellez, D.A.; Arbey Rodriguez M, J.; Fajardo, F.; Roa-Rojas, J.

2008-01-01

Perovskite-like materials which include magnetic elements have relevance due to the technological perspectives in the spintronics industry. In this work, we report the studies of Ba 2 MnMoO 6 material by using the density functional theory. The interchange-correlation potential was included through the generalized gradient approximation. Our structural calculations are in agreement with the experimental results which show that the material crystallizes in the 225 space group (Fm3-bar m) and has a lattice parameter of about 8070 A. The density of states study was carried out by considering the up and down spin orientations. Results show that Ba 2 MnMoO 6 has a conductor behavior due to dominant Mn spin-up and Mo spin-down contributions. The magnetic moment was calculated to be 2.9 μ B

Spin polarization versus color–flavor locking in high-density quark matter

DEFF Research Database (Denmark)

Tsue, Yasuhiko; da Providência, João; Providência, Constança

2015-01-01

It is shown that spin polarization with respect to each flavor in three-flavor quark matter occurs instead of color–flavor locking at high baryon density by using the Nambu–Jona-Lasinio model with four-point tensor-type interaction. Also, it is indicated that the order of phase transition between...

Two perspectives on a decohering spin

International Nuclear Information System (INIS)

Albrecht, A.

1992-01-01

I study the quantum mechanics of a spin interacting with an environment. Although the evolution of the whole system is unitary, the spin evolution is not. The system is chosen so that the spin exhibits loss of quantum coherence, or ''wavefunction collapse,'' of the sort usually associated with a quantum measurement. The system is analyzed from the point of view of the spin density matrix (or ''Schmidt path''), and also using the consistent histories (or decoherence functional) approach

Phase Transition in the Density of States of Quantum Spin Glasses

Energy Technology Data Exchange (ETDEWEB)

Erdős, László, E-mail: lerdos@ist.ac.at [IST Austria (Austria); Schröder, Dominik, E-mail: schroeder.dominik@gmail.com [Ludwig-Maximilians-Universität München (Germany)

2014-12-15

We prove that the empirical density of states of quantum spin glasses on arbitrary graphs converges to a normal distribution as long as the maximal degree is negligible compared with the total number of edges. This extends the recent results of Keating et al. (2014) that were proved for graphs with bounded chromatic number and with symmetric coupling distribution. Furthermore, we generalise the result to arbitrary hypergraphs. We test the optimality of our condition on the maximal degree for p-uniform hypergraphs that correspond to p-spin glass Hamiltonians acting on n distinguishable spin- 1/2 particles. At the critical threshold p = n{sup 1/2} we find a sharp classical-quantum phase transition between the normal distribution and the Wigner semicircle law. The former is characteristic to classical systems with commuting variables, while the latter is a signature of noncommutative random matrix theory.

Modeling L2,3-Edge X-ray Absorption Spectroscopy with Real-Time Exact Two-Component Relativistic Time-Dependent Density Functional Theory.

Science.gov (United States)

Kasper, Joseph M; Lestrange, Patrick J; Stetina, Torin F; Li, Xiaosong

2018-04-10

X-ray absorption spectroscopy is a powerful technique to probe local electronic and nuclear structure. There has been extensive theoretical work modeling K-edge spectra from first principles. However, modeling L-edge spectra directly with density functional theory poses a unique challenge requiring further study. Spin-orbit coupling must be included in the model, and a noncollinear density functional theory is required. Using the real-time exact two-component method, we are able to variationally include one-electron spin-orbit coupling terms when calculating the absorption spectrum. The abilities of different basis sets and density functionals to model spectra for both closed- and open-shell systems are investigated using SiCl 4 and three transition metal complexes, TiCl 4 , CrO 2 Cl 2 , and [FeCl 6 ] 3- . Although we are working in the real-time framework, individual molecular orbital transitions can still be recovered by projecting the density onto the ground state molecular orbital space and separating contributions to the time evolving dipole moment.

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

OpenAIRE

Xu, Xin; Goddard, William A., III

2004-01-01

We derive the form for an exact exchange energy density for a density decaying with Gaussian-like behavior at long range. Based on this, we develop the X3LYP (extended hybrid functional combined with Lee-Yang-Parr correlation functional) extended functional for density functional theory to significantly improve the accuracy for hydrogen-bonded and van der Waals complexes while also improving the accuracy in heats of formation, ionization potentials, electron affinities, and total atomic energ...

Spin-Charge Separation in Finite Length Metallic Carbon Nanotubes

KAUST Repository

Zhang, Yongyou

2017-10-17

Using time-dependent density functional theory, we study the optical excitations in finite length carbon nanotubes. Evidence of spin-charge separation is given in the spacetime domain. We demonstrate that the charge density wave is due to collective excitations of electron singlets, while the accompanying spin density wave is due to those of electron triplets. The Tomonaga–Luttinger liquid parameter and density–density interaction are extrapolated from the first-principles excitation energies. We show that the density–density interaction increases with the length of the nanotube. The singlet and triplet excitation energies, on the other hand, decrease for increasing length of the nanotube. Their ratio is used to establish a first-principles approach for deriving the Tomonaga–Luttinger parameter (in excellent agreement with experimental data). Time evolution analysis of the charge and spin line densities evidences that the charge and spin density waves are elementary excitations of metallic carbon nanotubes. Their dynamics show no dependence on each other.

Interplay of charge density wave and spin density wave in high-T{sub c} superconductors

Energy Technology Data Exchange (ETDEWEB)

Pradhan, B. [Government Science College, Malkangiri 764 048 (India)], E-mail: brunda@iopb.res.in; Raj, B.K. [B.J.B. College, Bhubaneswar 751 014 (India); Rout, G.C. [Condensed Matter Physics Group, P.G. Department of Applied Physics and Ballistics, F.M. University, Balasore 756 019 (India)], E-mail: gcr@iopb.res.in

2008-12-01

We present a mean-field theory theoretical model study for the coexistence of the two strongly interacting charge density wave (CDW) and spin density wave (SDW) for high-T{sub c} cuprates in the underdoped region before the onset of the superconductivity in the system. The analytic expressions for the temperature dependence of the CDW and SDW order parameters are derived and solved self-consistently. Their interplay is studied by varying their respective coupling constants. It is observed that in the interplay region both the gap parameters exhibit very strong dependence of their gap values for the coupling constants. Further, the electronic density of states (DOS) for the conduction electrons, which represents the scanning tunneling data, show two gap parameters in the interplay region from these experimental data. Our model can help to determine separately the CDW and SDW parameters.

Commensurate and incommensurate spin-density waves in heavy electron systems

Directory of Open Access Journals (Sweden)

P. Schlottmann

2016-05-01

Full Text Available The nesting of the Fermi surfaces of an electron and a hole pocket separated by a nesting vector Q and the interaction between electrons gives rise to itinerant antiferromagnetism. The order can gradually be suppressed by mismatching the nesting and a quantum critical point (QCP is obtained as the Néel temperature tends to zero. The transfer of pairs of electrons between the pockets can lead to a superconducting dome above the QCP (if Q is commensurate with the lattice, i.e. equal to G/2. If the vector Q is not commensurate with the lattice there are eight possible phases: commensurate and incommensurate spin and charge density waves and four superconductivity phases, two of them with modulated order parameter of the FFLO type. The renormalization group equations are studied and numerically integrated. A re-entrant SDW phase (either commensurate or incommensurate is obtained as a function of the mismatch of the Fermi surfaces and the magnitude of |Q − G/2|.

Spin-polarized states in neutron matter in a strong magnetic field

International Nuclear Information System (INIS)

Isayev, A. A.; Yang, J.

2009-01-01

Spin-polarized states in neutron matter in strong magnetic fields up to 10 18 G are considered in the model with the Skyrme effective interaction. By analyzing the self-consistent equations at zero temperature, it is shown that a thermodynamically stable branch of solutions for the spin-polarization parameter as a function of density corresponds to the negative spin polarization when the majority of neutron spins are oriented opposite to the direction of the magnetic field. Besides, beginning from some threshold density dependent on magnetic field strength, the self-consistent equations also have two other branches of solutions for the spin-polarization parameter with the positive spin polarization. The free energy corresponding to one of these branches turns out to be very close to that of the thermodynamically preferable branch. As a consequence, in a strong magnetic field, the state with the positive spin polarization can be realized as a metastable state in the high-density region in neutron matter, which, under decreasing density, at some threshold density changes to a thermodynamically stable state with the negative spin polarization.

Yang-Mills correlation functions from integrable spin chains

International Nuclear Information System (INIS)

Roiban, Radu; Volovich, Anastasia

2004-01-01

The relation between the dilatation operator of N = 4 Yang-Mills theory and integrable spin chains makes it possible to compute the one-loop anomalous dimensions of all operators in the theory. In this paper we show how to apply the technology of integrable spin chains to the calculation of Yang-Mills correlation functions by expressing them in terms of matrix elements of spin operators on the corresponding spin chain. We illustrate this method with several examples in the SU(2) sector described by the XXX 1/2 chain. (author)

Spin density waves predicted in zigzag puckered phosphorene, arsenene and antimonene nanoribbons

Energy Technology Data Exchange (ETDEWEB)

Wu, Xiaohua; Zhang, Xiaoli; Wang, Xianlong [Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, Hefei 230031 (China); Zeng, Zhi, E-mail: zzeng@theory.issp.ac.cn [Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, Hefei 230031 (China); University of Science and Technology of China, Hefei 230026 (China)

2016-04-15

The pursuit of controlled magnetism in semiconductors has been a persisting goal in condensed matter physics. Recently, Vene (phosphorene, arsenene and antimonene) has been predicted as a new class of 2D-semiconductor with suitable band gap and high carrier mobility. In this work, we investigate the edge magnetism in zigzag puckered Vene nanoribbons (ZVNRs) based on the density functional theory. The band structures of ZVNRs show half-filled bands crossing the Fermi level at the midpoint of reciprocal lattice vectors, indicating a strong Peierls instability. To remove this instability, we consider two different mechanisms, namely, spin density wave (SDW) caused by electron-electron interaction and charge density wave (CDW) caused by electron-phonon coupling. We have found that an antiferromagnetic Mott-insulating state defined by SDW is the ground state of ZVNRs. In particular, SDW in ZVNRs displays several surprising characteristics:1) comparing with other nanoribbon systems, their magnetic moments are antiparallelly arranged at each zigzag edge and almost independent on the width of nanoribbons; 2) comparing with other SDW systems, its magnetic moments and band gap of SDW are unexpectedly large, indicating a higher SDW transition temperature in ZVNRs; 3) SDW can be effectively modified by strains and charge doping, which indicates that ZVNRs have bright prospects in nanoelectronic device.

Spin density waves predicted in zigzag puckered phosphorene, arsenene and antimonene nanoribbons

Directory of Open Access Journals (Sweden)

Xiaohua Wu

2016-04-01

Full Text Available The pursuit of controlled magnetism in semiconductors has been a persisting goal in condensed matter physics. Recently, Vene (phosphorene, arsenene and antimonene has been predicted as a new class of 2D-semiconductor with suitable band gap and high carrier mobility. In this work, we investigate the edge magnetism in zigzag puckered Vene nanoribbons (ZVNRs based on the density functional theory. The band structures of ZVNRs show half-filled bands crossing the Fermi level at the midpoint of reciprocal lattice vectors, indicating a strong Peierls instability. To remove this instability, we consider two different mechanisms, namely, spin density wave (SDW caused by electron-electron interaction and charge density wave (CDW caused by electron-phonon coupling. We have found that an antiferromagnetic Mott-insulating state defined by SDW is the ground state of ZVNRs. In particular, SDW in ZVNRs displays several surprising characteristics:1 comparing with other nanoribbon systems, their magnetic moments are antiparallelly arranged at each zigzag edge and almost independent on the width of nanoribbons; 2 comparing with other SDW systems, its magnetic moments and band gap of SDW are unexpectedly large, indicating a higher SDW transition temperature in ZVNRs; 3 SDW can be effectively modified by strains and charge doping, which indicates that ZVNRs have bright prospects in nanoelectronic device.

Self-interaction corrected local spin density calculations of actinides

DEFF Research Database (Denmark)

Petit, Leon; Svane, Axel; Szotek, Z

2010-01-01

We use the self-interaction corrected local spin-density approximation in order to describe localization-delocalization phenomena in the strongly correlated actinide materials. Based on total energy considerations, the methodology enables us to predict the ground-state valency configuration...... of the actinide ions in these compounds from first principles. Here we review a number of applications, ranging from electronic structure calculations of actinide metals, nitrides and carbides to the behaviour under pressure of intermetallics, and O vacancies in PuO2....

Electronic structure of the Fe2 molecule in the local-spin-density approximation

International Nuclear Information System (INIS)

Dhar, S.; Kestner, N.R.

1988-01-01

Ab initio self-consistent all-electron spin-polarized calculations have been performed for the ground-state properties of the Fe 2 molecule using the local-spin-density approximation. A Gaussian orbital basis is employed and all the two-electron integrals are evaluated analytically. The matrix elements of the exchange-correlation potential are computed numerically. The total energy, the binding energy, the equilibrium distance, vibrational frequency, and the ground-state configurations are reported and compared with other calculations and experimental results

Towards improved local hybrid functionals by calibration of exchange-energy densities

International Nuclear Information System (INIS)

Arbuznikov, Alexei V.; Kaupp, Martin

2014-01-01

A new approach for the calibration of (semi-)local and exact exchange-energy densities in the context of local hybrid functionals is reported. The calibration functions are derived from only the electron density and its spatial derivatives, avoiding spatial derivatives of the exact-exchange energy density or other computationally unfavorable contributions. The calibration functions fulfill the seven more important out of nine known exact constraints. It is shown that calibration improves substantially the definition of a non-dynamical correlation energy term for generalized gradient approximation (GGA)-based local hybrids. Moreover, gauge artifacts in the potential-energy curves of noble-gas dimers may be corrected by calibration. The developed calibration functions are then evaluated for a large range of energy-related properties (atomization energies, reaction barriers, ionization potentials, electron affinities, and total atomic energies) of three sets of local hybrids, using a simple one-parameter local-mixing. The functionals are based on (a) local spin-density approximation (LSDA) or (b) Perdew-Burke-Ernzerhof (PBE) exchange and correlation, and on (c) Becke-88 (B88) exchange and Lee-Yang-Parr (LYP) correlation. While the uncalibrated GGA-based functionals usually provide very poor thermochemical data, calibration allows a dramatic improvement, accompanied by only a small deterioration of reaction barriers. In particular, an optimized BLYP-based local-hybrid functional has been found that is a substantial improvement over the underlying global hybrids, as well as over previously reported LSDA-based local hybrids. It is expected that the present calibration approach will pave the way towards new generations of more accurate hyper-GGA functionals based on a local mixing of exchange-energy densities

Measurement of the proton spin structure function g1p

International Nuclear Information System (INIS)

Pussieux, T.

1994-10-01

In order to check the Bjorken sum rule and confirm the EMC surprising conclusion on the spin structure of the proton, the measurement of the spin structure function of the proton has been performed by the Spin Muon Collaboration via the polarized muon nucleon deep inelastic scattering. The results of the 1993 run are presented within a kinematical range of 0.003 2 = 10 GeV 2 . The first moment of the polarized spin structure function g 1 p is found to be two standard deviations below the Ellis-Jaffe sum rule. Assuming SU(3) for hyperons β decays, the quark spin contribution to the proton spin is extracted. Combining all available data on proton, neutron and deuton, The Bjorken sum rule is confirmed within 10%. (author). 25 refs., 3 figs., 2 tabs

Density functional theory investigation of the magnetism of 1,3,5-trithia-2,4,6-triazapentalenyl

International Nuclear Information System (INIS)

Zou Weidong; Liu Zuli; Wu Minghu; Yao Kailun

2004-01-01

An accurate full-potential density-functional method is used to study the mechanism of the origin of magnetism and of the magnetic interactions in 1,3,5-trithia-2,4,6-triazapentalenyl (TTTA). The results shown that because of the spin polarization effect and the spin exchange coupling interactions of these atoms, the net spin magnetic moment is formed in the molecule and the spontaneous magnetic moments for the TTTA mainly come from N 1 , S 1 , S 2 atoms and the N 2 , N 3 and S 3 atoms give a little contribution to the magnetism. Our results also revealed that there exists ferromagnetic interaction in the intramolecular of TTTA

Response function of spin-isospin nuclear excitations

International Nuclear Information System (INIS)

Salvetti, A.R.

1986-01-01

The selected aspects of spin-isospir nuclear excitations are studied. The spreading width of M/ states in even Ca isotopes for the purpose of trying to understand the missing strenght specially in 44 Ca, was estimated. The doorway calculation, was used, considering the level of complexity next to the independent particle M/ state. Using a nuclear matter context, the system response function to a spin-isospin probe and verify how the response function behaves for free fermions and in the ring approximation was studied. Higher correlations to polarization propagation such as the induced interaction and self-energy corrections was introduced. The dopping of colletive effects by such collisions terms was verified. It was investigate how to estimate the short range term of the effective interaction in the spin-isospin channel and the possibility of detecting a difference between these short range terms in the longitudinal and the transverse channel, for understanding the absence of pior condensation precursor states and negative results in a recent attempt to detect differences between longitudinal and transverse response functions one naively expects theoretically. (author) [pt

Ferroelectricity Induced by Acentric Spin-Density Waves in YMn2O5

NARCIS (Netherlands)

Chapon, L.C.; Radaelli, P.G.; Blake, G.R.; Park, S.; Cheong, S.-W.

2006-01-01

The commensurate and incommensurate magnetic structures of the magnetoelectric system YMn2O5, as determined from neutron diffraction, were found to be spin-density waves lacking a global center of symmetry. We propose a model, based on a simple magnetoelastic coupling to the lattice, which enables

Spin crossover and high spin filtering behavior in Co-Pyridine and Co-Pyrimidine molecules

Science.gov (United States)

Wen, Zhongqian; Zhou, Liping; Cheng, Jue-Fei; Li, Shu-Jin; You, Wen-Long; Wang, Xuefeng

2018-03-01

We present a theoretical study on a series of cobalt complexes, which are constructed with cobalt atoms and pyridine/pyrimidine rings, using density functional theory. We investigate the structural and electric transport properties of spin crossover (SCO) Co complex with two spin states, namely low-spin configuration [LS] and high-spin configuration [HS]. Energy analyses of the two spin states imply that the SCO Co-Pyridine2 and Co-Pyrimidine2 complexes may display a spin transition process accompanied by a geometric modification driven by external stimuli. A nearly perfect spin filtering effect is observed in the Co-Pyrimidine2 complex with [HS] state. In addition, we also discover the contact-dependent transmission properties of Co-Pyridine2. These findings indicate that SCO Co complexes are promising materials for molecular spintronic devices.

Spin wave spectrum of magnetic nanotubes

International Nuclear Information System (INIS)

Gonzalez, A.L.; Landeros, P.; Nunez, Alvaro S.

2010-01-01

We investigate the spin wave spectra associated to a vortex domain wall confined within a ferromagnetic nanotube. Basing our study upon a simple model for the energy functional we obtain the dispersion relation, the density of states and dissipation induced life-times of the spin wave excitations in presence of a magnetic domain wall. Our aim is to capture the basics spin wave physics behind the geometrical confinement of nobel magnetic textures.

Galvanomagnetic properties in the spin-density-wave phase of (TMTSF)2PF6

International Nuclear Information System (INIS)

Korin-Hamzic, B.; Bechgaard, K.

1999-01-01

We have measured the magnetoresistance and the Hall effect in the spin-density-wave (SDW) state of (TMTSF) 2 PF 6 down to 2 K and in magnetic fields up to 9 T in order to gain an additional insight into the nature of the possible subphases in the SDW state. We have found that the temperature dependent magnetoresistance anisotropy changes below 4 K; this change being maximal for the current in the lowest conductivity direction. The Hall resistivity has showed different magnetic field dependencies for T>4 K and T<4 K. The resistivity and the Hall resistivity were also investigated as the function of the electric field. The backflow coefficient α does not change below 4 K. (orig.)

Nonadiabatic dynamics with intersystem crossings: A time-dependent density functional theory implementation

Energy Technology Data Exchange (ETDEWEB)

Franco de Carvalho, F. [Centre Européen de Calcul Atomique et Moléculaire, Ecole Polytechnique Fédérale de Lausanne, Lausanne (Switzerland); Tavernelli, I. [IBM Research GmbH, Zurich Research Laboratory, 8803 Ruschlikon (Switzerland)

2015-12-14

In this work, we derive a method to perform trajectory-based nonadiabatic dynamics that is able to describe both nonadiabatic transitions and intersystem crossing events (transitions between states of different spin-multiplicity) at the same level of theory, namely, time-dependent density functional theory (TDDFT). To this end, we combined our previously developed TDDFT-based trajectory surface hopping scheme with an accurate and efficient algorithm for the calculation of the spin-orbit coupling (SOC) matrix elements. More specifically, we designed two algorithms for the calculation of intersystem crossing transitions, one based on an extended Tully’s surface hopping scheme including SOC and the second based on a Landau-Zener approximation applied to the spin sector of the electronic Hilbert space. This development allows for the design of an efficient on-the-fly nonadiabatic approach that can handle, on an equal footing, nonadiabatic and intersystem crossing transitions. The method is applied to the study of the photophysics of sulfur dioxide (SO{sub 2}) in gas and liquid phases.

Quantum separability of thermal spin one boson systems

International Nuclear Information System (INIS)

Lee, Jae-Weon; Oh, Sangchul; Kim, Jaewan

2007-01-01

Using the temperature Green's function approach we investigate entanglement between two non-interacting spin 1 bosons in thermal equilibrium. We show that, contrary to the fermion case, the entanglement is absent in the spin density matrix. Separability is demonstrated using the Peres-Horodecki criterion for massless particles such as photons in black body radiation. For massive particles, we show that the density matrix can be decomposed with separable states

Spin polarization of electrons in quantum wires

OpenAIRE

Vasilchenko, A. A.

2013-01-01

The total energy of a quasi-one-dimensional electron system is calculated using density functional theory. It is shown that spontaneous ferromagnetic state in quantum wire occurs at low one-dimensional electron density. The critical electron density below which electrons are in spin-polarized state is estimated analytically.

Measurement of the spin dependent structure functions of proton and neutron

International Nuclear Information System (INIS)

Rith, K.

1989-01-01

Recent results from the EMC experiment on the spin dependent structure function g 1 p (x) of the proton are discussed. They suggest that the nucleon spin does not originate from quark spins but rather from angular orbital momentum and gluon contributions. A proposed experiment at HERA is presented which will allow a very accurate measurement of the spin dependent structure functions and their integrals of both proton and neutron and a precise test of the Bjorken sum rule. (orig.)

Collisional spin-oriented Sherman function in electron-hole semiconductor plasmas: Landau damping effect

Science.gov (United States)

Lee, Myoung-Jae; Jung, Young-Dae

2018-04-01

The influence of Landau damping on the spin-oriented collisional asymmetry is investigated in electron-hole semiconductor plasmas. The analytical expressions of the spin-singlet and the spin-triplet scattering amplitudes as well as the spin-oriented asymmetry Sherman function are obtained as functions of the scattering angle, the Landau parameter, the effective Debye length, and the collision energy. It is found that the Landau damping effect enhances the spin-singlet and spin-triplet scattering amplitudes in the forward and back scattering domains, respectively. It is also found that the Sherman function increases with an increase in the Landau parameter. In addition, the spin-singlet scattering process is found to be dominant rather than the spin-triplet scattering process in the high collision energy domain.

Spin-k/2-spin-k/2 SU(2) two-point functions on the torus

International Nuclear Information System (INIS)

Kirsch, Ingo; Kucharski, Piotr

2012-11-01

We discuss a class of two-point functions on the torus of primary operators in the SU(2) Wess-Zumino-Witten model at integer level k. In particular, we construct an explicit expression for the current blocks of the spin-(k)/(2)-spin-(k)/(2) torus two-point functions for all k. We first examine the factorization limits of the proposed current blocks and test their monodromy properties. We then prove that the current blocks solve the corresponding Knizhnik-Zamolodchikov-like differential equations using the method of Mathur, Mukhi and Sen.

Spin-k/2-spin-k/2 SU(2) two-point functions on the torus

Energy Technology Data Exchange (ETDEWEB)

Kirsch, Ingo [Deutsches Elektronen-Synchrotron (DESY), Hamburg (Germany). Gruppe Theorie; Kucharski, Piotr [Warsaw Univ. (Poland). Inst. of Theoretical Physics

2012-11-15

We discuss a class of two-point functions on the torus of primary operators in the SU(2) Wess-Zumino-Witten model at integer level k. In particular, we construct an explicit expression for the current blocks of the spin-(k)/(2)-spin-(k)/(2) torus two-point functions for all k. We first examine the factorization limits of the proposed current blocks and test their monodromy properties. We then prove that the current blocks solve the corresponding Knizhnik-Zamolodchikov-like differential equations using the method of Mathur, Mukhi and Sen.

Quantum Monte Carlo studies of a metallic spin-density wave transition

Energy Technology Data Exchange (ETDEWEB)

Gerlach, Max Henner

2017-01-20

Plenty experimental evidence indicates that quantum critical phenomena give rise to much of the rich physics observed in strongly correlated itinerant electron systems such as the high temperature superconductors. A quantum critical point of particular interest is found at the zero-temperature onset of spin-density wave order in two-dimensional metals. The appropriate low-energy theory poses an exceptionally hard problem to analytic theory, therefore the unbiased and controlled numerical approach pursued in this thesis provides important contributions on the road to comprehensive understanding. After discussing the phenomenology of quantum criticality, a sign-problem-free determinantal quantum Monte Carlo approach is introduced and an extensive toolbox of numerical methods is described in a self-contained way. By the means of large-scale computer simulations we have solved a lattice realization of the universal effective theory of interest. The finite-temperature phase diagram, showing both a quasi-long-range spin-density wave ordered phase and a d-wave superconducting dome, is discussed in its entirety. Close to the quantum phase transition we find evidence for unusual scaling of the order parameter correlations and for non-Fermi liquid behavior at isolated hot spots on the Fermi surface.

The problem of the universal density functional and the density matrix functional theory

International Nuclear Information System (INIS)

Bobrov, V. B.; Trigger, S. A.

2013-01-01

The analysis in this paper shows that the Hohenberg-Kohn theorem is the constellation of two statements: (i) the mathematically rigorous Hohenberg-Kohn lemma, which demonstrates that the same ground-state density cannot correspond to two different potentials of an external field, and (ii) the hypothesis of the existence of the universal density functional. Based on the obtained explicit expression for the nonrel-ativistic particle energy in a local external field, we prove that the energy of the system of more than two non-interacting electrons cannot be a functional of the inhomogeneous density. This result is generalized to the system of interacting electrons. It means that the Hohenberg-Kohn lemma cannot provide justification of the universal density functional for fermions. At the same time, statements of the density functional theory remain valid when considering any number of noninteracting ground-state bosons due to the Bose condensation effect. In the framework of the density matrix functional theory, the hypothesis of the existence of the universal density matrix functional corresponds to the cases of noninteracting particles and to interaction in the Hartree-Fock approximation.

Compound nucleus effects in spin-spin cross sections

International Nuclear Information System (INIS)

Thompson, W.J.

1976-01-01

By comparison with recent data, it is shown that spin-spin cross sections for low-energy neutrons may be dominated by a simple compound-elastic level-density effect, independent of spin-spin terms in the nucleon-nucleus optical-model potential. (Auth.)

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

Science.gov (United States)

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

2013-08-07

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

Comparison of chlorine and oxygen adsorption on the ferromagnetic Fe(0 0 1) surface: Density-functional theory study

Czech Academy of Sciences Publication Activity Database

Pick, Štěpán

2008-01-01

Roč. 602, č. 24 (2008), s. 3733-3736 ISSN 0039-6028 Institutional research plan: CEZ:AV0Z40400503 Keywords : density functional calculation * spin-dependent phenomena * chemisorption Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 1.731, year: 2008

Spin-Orbit Effect on the Molecular Properties of TeXn (X = F, Cl, Br, and I; n = 1, 2, and 4): A Density Functional Theory and Ab Initio Study.

Science.gov (United States)

Moon, Jiwon; Kim, Joonghan

2016-09-29

Density functional theory (DFT) and ab initio calculations, including spin-orbit coupling (SOC), were performed to investigate the spin-orbit (SO) effect on the molecular properties of tellurium halides, TeXn (X = F, Cl, Br, and I; n = 1, 2, and 4). SOC elongates the Te-X bond and slightly reduces the vibrational frequencies. Consideration of SOC leads to better agreement with experimental values. Møller-Plesset second-order perturbation theory (MP2) seriously underestimates the Te-X bond lengths. In contrast, B3LYP significantly overestimates them. SO-PBE0 and multireference configuration interactions with the Davidson correction (MRCI+Q), which include SOC via a state-interaction approach, give the Te-I bond length of TeI2 that matches the experimental value. On the basis of the calculated thermochemical energy and optimized molecular structure, TeI4 is unlikely to be stable. The use of PBE0 including SOC is strongly recommended for predicting the molecular properties of Te-containing compounds.

Quantum electrodynamical time-dependent density functional theory for many-electron systems on a lattice

Science.gov (United States)

Farzanehpour, Mehdi; Tokatly, Ilya; Nano-Bio Spectroscopy Group; ETSF Scientific Development Centre Team

2015-03-01

We present a rigorous formulation of the time-dependent density functional theory for interacting lattice electrons strongly coupled to cavity photons. We start with an example of one particle on a Hubbard dimer coupled to a single photonic mode, which is equivalent to the single mode spin-boson model or the quantum Rabi model. For this system we prove that the electron-photon wave function is a unique functional of the electronic density and the expectation value of the photonic coordinate, provided the initial state and the density satisfy a set of well defined conditions. Then we generalize the formalism to many interacting electrons on a lattice coupled to multiple photonic modes and prove the general mapping theorem. We also show that for a system evolving from the ground state of a lattice Hamiltonian any density with a continuous second time derivative is locally v-representable. Spanish Ministry of Economy and Competitiveness (Grant No. FIS2013-46159-C3-1-P), Grupos Consolidados UPV/EHU del Gobierno Vasco (Grant No. IT578-13), COST Actions CM1204 (XLIC) and MP1306 (EUSpec).

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

Science.gov (United States)

Xu, Xin; Goddard, William A.

2004-01-01

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

Spin Funneling for Enhanced Spin Injection into Ferromagnets

Science.gov (United States)

Sayed, Shehrin; Diep, Vinh Q.; Camsari, Kerem Yunus; Datta, Supriyo

2016-07-01

It is well-established that high spin-orbit coupling (SOC) materials convert a charge current density into a spin current density which can be used to switch a magnet efficiently and there is increasing interest in identifying materials with large spin Hall angle for lower switching current. Using experimentally benchmarked models, we show that composite structures can be designed using existing spin Hall materials such that the effective spin Hall angle is larger by an order of magnitude. The basic idea is to funnel spins from a large area of spin Hall material into a small area of ferromagnet using a normal metal with large spin diffusion length and low resistivity like Cu or Al. We show that this approach is increasingly effective as magnets get smaller. We avoid unwanted charge current shunting by the low resistive NM layer utilizing the newly discovered phenomenon of pure spin conduction in ferromagnetic insulators via magnon diffusion. We provide a spin circuit model for magnon diffusion in FMI that is benchmarked against recent experiments and theory.

Antiferromagnetic spin phase transition in nuclear matter with effective Gogny interaction

International Nuclear Information System (INIS)

Isayev, A.A.; Yang, J.

2004-01-01

The possibility of ferromagnetic and antiferromagnetic phase transitions in symmetric nuclear matter is analyzed within the framework of a Fermi liquid theory with the effective Gogny interaction. It is shown that at some critical density nuclear matter with the D1S effective force undergoes a phase transition to the antiferromagnetic spin state (opposite directions of neutron and proton spins). The self-consistent equations of spin polarized nuclear matter with the D1S force have no solutions corresponding to ferromagnetic spin ordering (the same direction of neutron and proton spins) and, hence, the ferromagnetic transition does not appear. The dependence of the antiferromagnetic spin polarization parameter as a function of density is found at zero temperature

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

Science.gov (United States)

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

2018-04-01

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

Long-range-corrected Rung 3.5 density functional approximations

Science.gov (United States)

Janesko, Benjamin G.; Proynov, Emil; Scalmani, Giovanni; Frisch, Michael J.

2018-03-01

Rung 3.5 functionals are a new class of approximations for density functional theory. They provide a flexible intermediate between exact (Hartree-Fock, HF) exchange and semilocal approximations for exchange. Existing Rung 3.5 functionals inherit semilocal functionals' limitations in atomic cores and density tails. Here we address those limitations using range-separated admixture of HF exchange. We present three new functionals. LRC-ωΠLDA combines long-range HF exchange with short-range Rung 3.5 ΠLDA exchange. SLC-ΠLDA combines short- and long-range HF exchange with middle-range ΠLDA exchange. LRC-ωΠLDA-AC incorporates a combination of HF, semilocal, and Rung 3.5 exchange in the short range, based on an adiabatic connection. We test these in a new Rung 3.5 implementation including up to analytic fourth derivatives. LRC-ωΠLDA and SLC-ΠLDA improve atomization energies and reaction barriers by a factor of 8 compared to the full-range ΠLDA. LRC-ωΠLDA-AC brings further improvement approaching the accuracy of standard long-range corrected schemes LC-ωPBE and SLC-PBE. The new functionals yield highest occupied orbital energies closer to experimental ionization potentials and describe correctly the weak charge-transfer complex of ethylene and dichlorine and the hole-spin distribution created by an Al defect in quartz. This study provides a framework for more flexible range-separated Rung 3.5 approximations.

Rigorous spin-spin correlation function of Ising model on a special kind of Sierpinski Carpets

International Nuclear Information System (INIS)

Yang, Z.R.

1993-10-01

We have exactly calculated the rigorous spin-spin correlation function of Ising model on a special kind of Sierpinski Carpets (SC's) by means of graph expansion and a combinatorial approach and investigated the asymptotic behaviour in the limit of long distance. The result show there is no long range correlation between spins at any finite temperature which indicates no existence of phase transition and thus finally confirms the conclusion produced by the renormalization group method and other physical arguments. (author). 7 refs, 6 figs

Multi-scale modeling of spin transport in organic semiconductors

Science.gov (United States)

Hemmatiyan, Shayan; Souza, Amaury; Kordt, Pascal; McNellis, Erik; Andrienko, Denis; Sinova, Jairo

In this work, we present our theoretical framework to simulate simultaneously spin and charge transport in amorphous organic semiconductors. By combining several techniques e.g. molecular dynamics, density functional theory and kinetic Monte Carlo, we are be able to study spin transport in the presence of anisotropy, thermal effects, magnetic and electric field effects in a realistic morphologies of amorphous organic systems. We apply our multi-scale approach to investigate the spin transport in amorphous Alq3 (Tris(8-hydroxyquinolinato)aluminum) and address the underlying spin relaxation mechanism in this system as a function of temperature, bias voltage, magnetic field and sample thickness.

Laboratory Density Functionals

OpenAIRE

Giraud, B. G.

2007-01-01

We compare several definitions of the density of a self-bound system, such as a nucleus, in relation with its center-of-mass zero-point motion. A trivial deconvolution relates the internal density to the density defined in the laboratory frame. This result is useful for the practical definition of density functionals.

Unconventional spin texture of a topologically nontrivial semimetal Sb(110)

DEFF Research Database (Denmark)

Strózecka, A.; Eiguren, A.; Bianchi, Marco

2012-01-01

The surfaces of antimony are characterized by the presence of spin-split states within the projected bulk band gap and the Fermi contour is thus expected to exhibit a spin texture. Using spin-resolved density functional theory calculations, we determine the spin polarization of the surface bands...... signal.We identify the allowed scattering vectors and analyze their bias evolution in relation to the surface-state dispersion....

Critical Assessment of Time-Dependent Density Functional Theory for Excited States of Open-Shell Systems: II. Doublet-Quartet Transitions.

Science.gov (United States)

Li, Zhendong; Liu, Wenjian

2016-06-14

Compared with closed-shell systems, open-shell systems place three additional challenges to time-dependent density functional theory (TD-DFT) for electronically excited states: (a) the spin-contamination problem is a serious issue; (b) the exchange-correlation (XC) kernel may be numerically instable; and (c) the single-determinant description of open-shell ground states readily becomes energetically instable. Confined to flip-up single excitations, the spin-contamination problem can largely be avoided by using the spin-flip TD-DFT (SF-TD-DFT) formalism, provided that a noncollinear XC kernel is employed. As for the numerical instabilities associated with such a kernel, only an ad hoc scheme has been proposed so far, viz., the ALDA0 kernel, which amounts to setting the divergent components (arising from density gradients and kinetic energy density) simply to zero. The ground-state instability problem can effectively be avoided by introducing the Tamm-Dancoff approximation (TDA) to TD-DFT. Therefore, on a general basis, the SF-TDA/ALDA0 Ansatz is so far the only promising means within the TD-DFT framework for flip-up single excitations of open-shell systems. To assess systematically the performance of SF-TDA/ALDA0, in total 61 low-lying quartet excited states of the benchmark set of 11 small radicals [J. Chem. Theory Comput. 2016, 12, 238] are investigated with various XC functionals. Taking the MRCISD+Q (multireference configuration interaction with singles and doubles plus the Davidson correction) results as benchmark, it is found that the mean absolute errors of SF-TDA/ALDA0 with the SAOP (statistical averaging of model orbital potentials), global hybrid, and range-separated hybrid functionals are in the range of 0.2-0.4 eV. This is in line not only with the typical accuracy of TD-DFT for singlet and triplet excited states of closed-shell systems but also with the gross accuracy of spin-adapted TD-DFT for spin-conserving excited states of open-shell systems.

Inozemtsev's hyperbolic spin model and its related spin chain

International Nuclear Information System (INIS)

Barba, J.C.; Finkel, F.; Gonzalez-Lopez, A.; Rodriguez, M.A.

2010-01-01

In this paper we study Inozemtsev's su(m) quantum spin model with hyperbolic interactions and the associated spin chain of Haldane-Shastry type introduced by Frahm and Inozemtsev. We compute the spectrum of Inozemtsev's model, and use this result and the freezing trick to derive a simple analytic expression for the partition function of the Frahm-Inozemtsev chain. We show that the energy levels of the latter chain can be written in terms of the usual motifs for the Haldane-Shastry chain, although with a different dispersion relation. The formula for the partition function is used to analyze the behavior of the level density and the distribution of spacings between consecutive unfolded levels. We discuss the relevance of our results in connection with two well-known conjectures in quantum chaos.

Study on models of O2 binding to heme using density functional theory

Directory of Open Access Journals (Sweden)

Hovorun D. M.

2009-08-01

Full Text Available Aim. To study a mechanism of molecular oxygen binding to heme three models of geometry structure of the complex are considered: the axis of O2 molecule is situated perpendicularly to the porphin macrocycle, parallel, and angularly. Methods. The Fe(II porphin complexes with dioxygen are calculated by the quantum-chemical method of density functional theory with the UB3LYP/6-311G approximation. Results. The optimized geometry and electron structures as well as the absorption IR spectra of the complexes in the high-spin (septet state are described. Conclusions. It is shown that the main mechanism of spin-orbit coupling during the O2 binding to heme is connected with peculiarity of the O2 molecule electronic structure.

Magnetic properties of the spin-density wave in (TMTSF)2X and (TMTTF)2Br

International Nuclear Information System (INIS)

Matsunaga, N.; Hosokawa, Y.; Iwasaki, H.; Nomura, K.; Nakamura, T.; Takahashi, T.; Saito, G.

1999-01-01

Magnetic properties of the spin density wave (SDW) phase in (TMTSF) 2 X (X=AsF 6 , PF 6 ) and (TMTTF) 2 Br were investigated through analyses of 1 H-NMR and static magnetization measurements. A divergent peak was observed, at the temperature T * well below the SDW transition temperature, in the 1 H spin-lattice relaxation rate in the incommensurate SDW phase of (TMTSF) 2 X. A decrease of the differential magnetic susceptibility of (TMTSF) 2 X with the field parallel to the a-axis was observed around T * . This anomaly indicates a difference of the spin canting above and below T * which divides the SDW phase. In the measurements of magnetic susceptibility on the commensurate SDW phase of (TMTTF) 2 Br, a large decrease of the spin susceptibility was observed above T SDW and non-activated type behavior in the b'-axis susceptibility is observed below the spin-flop field at low temperature. The data are discussed on the basis of commensurability. (orig.)

Spin-polarization and spin-dependent logic gates in a double quantum ring based on Rashba spin-orbit effect: Non-equilibrium Green's function approach

International Nuclear Information System (INIS)

Eslami, Leila; Esmaeilzadeh, Mahdi

2014-01-01

Spin-dependent electron transport in an open double quantum ring, when each ring is made up of four quantum dots and threaded by a magnetic flux, is studied. Two independent and tunable gate voltages are applied to induce Rashba spin-orbit effect in the quantum rings. Using non-equilibrium Green's function formalism, we study the effects of electron-electron interaction on spin-dependent electron transport and show that although the electron-electron interaction induces an energy gap, it has no considerable effect when the bias voltage is sufficiently high. We also show that the double quantum ring can operate as a spin-filter for both spin up and spin down electrons. The spin-polarization of transmitted electrons can be tuned from −1 (pure spin-down current) to +1 (pure spin-up current) by changing the magnetic flux and/or the gates voltage. Also, the double quantum ring can act as AND and NOR gates when the system parameters such as Rashba coefficient are properly adjusted

Towards quantifying the role of exact exchange in the prediction hydrogen bond spin-spin coupling constants involving fluorine

Energy Technology Data Exchange (ETDEWEB)

San Fabián, J.; Omar, S.; García de la Vega, J. M., E-mail: garcia.delavega@uam.es [Departamento de Química Física Aplicada, Facultad de Ciencias, Universidad Autónoma de Madrid, Madrid (Spain)

2016-08-28

The effect of a fraction of Hartree-Fock exchange on the calculated spin-spin coupling constants involving fluorine through a hydrogen bond is analyzed in detail. Coupling constants calculated using wavefunction methods are revisited in order to get high-level calculations using the same basis set. Accurate MCSCF results are obtained using an additive approach. These constants and their contributions are used as a reference for density functional calculations. Within the density functional theory, the Hartree-Fock exchange functional is split in short- and long-range using a modified version of the Coulomb-attenuating method with the SLYP functional as well as with the original B3LYP. Results support the difficulties for calculating hydrogen bond coupling constants using density functional methods when fluorine nuclei are involved. Coupling constants are very sensitive to the Hartree-Fock exchange and it seems that, contrary to other properties, it is important to include this exchange for short-range interactions. Best functionals are tested in two different groups of complexes: those related with anionic clusters of type [F(HF){sub n}]{sup −} and those formed by difluoroacetylene and either one or two hydrogen fluoride molecules.

Developing and testing the density of states FFA method in the SU(3) spin model

Energy Technology Data Exchange (ETDEWEB)

Giuliani, Mario; Gattringer, Christof, E-mail: christof.gattringer@uni-graz.at; Törek, Pascal

2016-12-15

The Density of States Functional Fit Approach (DoS FFA) is a recently proposed modern density of states technique suitable for calculations in lattice field theories with a complex action problem. In this article we present an exploratory implementation of DoS FFA for the SU(3) spin system at finite chemical potential μ – an effective theory for the Polyakov loop. This model has a complex action problem similar to the one of QCD but also allows for a dual simulation in terms of worldlines where the complex action problem is solved. Thus we can compare the DoS FFA results to the reference data from the dual simulation and assess the performance of the new approach. We find that the method reproduces the observables from the dual simulation for a large range of μ values, including also phase transitions, illustrating that DoS FFA is an interesting approach for exploring phase diagrams of lattice field theories with a complex action problem.

Relativistic fluid dynamics with spin

Science.gov (United States)

Florkowski, Wojciech; Friman, Bengt; Jaiswal, Amaresh; Speranza, Enrico

2018-04-01

Using the conservation laws for charge, energy, momentum, and angular momentum, we derive hydrodynamic equations for the charge density, local temperature, and fluid velocity, as well as for the polarization tensor, starting from local equilibrium distribution functions for particles and antiparticles with spin 1/2. The resulting set of differential equations extends the standard picture of perfect-fluid hydrodynamics with a conserved entropy current in a minimal way. This framework can be used in space-time analyses of the evolution of spin and polarization in various physical systems including high-energy nuclear collisions. We demonstrate that a stationary vortex, which exhibits vorticity-spin alignment, corresponds to a special solution of the spin-hydrodynamical equations.

Spin-polarized versus chiral condensate in quark matter at finite temperature and density

DEFF Research Database (Denmark)

Matsuoka, Hiroaki; Tsue, Yasuhiko; da Providencia, Joao

2016-01-01

It is shown that the spin-polarized condensate appears in quark matter at high baryon density and low temperature due to the tensor-type four-point interaction in the Nambu-Jona-Lasiniotype model as a low-energy effective theory of quantum chromodynamics. It is indicated within this low-energy ef...

Maximum entropy reconstruction of spin densities involving non uniform prior

International Nuclear Information System (INIS)

Schweizer, J.; Ressouche, E.; Papoular, R.J.; Zheludev, A.I.

1997-01-01

Diffraction experiments give microscopic information on structures in crystals. A method which uses the concept of maximum of entropy (MaxEnt), appears to be a formidable improvement in the treatment of diffraction data. This method is based on a bayesian approach: among all the maps compatible with the experimental data, it selects that one which has the highest prior (intrinsic) probability. Considering that all the points of the map are equally probable, this probability (flat prior) is expressed via the Boltzman entropy of the distribution. This method has been used for the reconstruction of charge densities from X-ray data, for maps of nuclear densities from unpolarized neutron data as well as for distributions of spin density. The density maps obtained by this method, as compared to those resulting from the usual inverse Fourier transformation, are tremendously improved. In particular, any substantial deviation from the background is really contained in the data, as it costs entropy compared to a map that would ignore such features. However, in most of the cases, before the measurements are performed, some knowledge exists about the distribution which is investigated. It can range from the simple information of the type of scattering electrons to an elaborate theoretical model. In these cases, the uniform prior which considers all the different pixels as equally likely, is too weak a requirement and has to be replaced. In a rigorous bayesian analysis, Skilling has shown that prior knowledge can be encoded into the Maximum Entropy formalism through a model m(rvec r), via a new definition for the entropy given in this paper. In the absence of any data, the maximum of the entropy functional is reached for ρ(rvec r) = m(rvec r). Any substantial departure from the model, observed in the final map, is really contained in the data as, with the new definition, it costs entropy. This paper presents illustrations of model testing

Semiclassical treatment of transport and spin relaxation in spin-orbit coupled systems

Energy Technology Data Exchange (ETDEWEB)

Lueffe, Matthias Clemens

2012-02-10

The coupling of orbital motion and spin, as derived from the relativistic Dirac equation, plays an important role not only in the atomic spectra but as well in solid state physics. Spin-orbit interactions are fundamental for the young research field of semiconductor spintronics, which is inspired by the idea to use the electron's spin instead of its charge for fast and power saving information processing in the future. However, on the route towards a functional spin transistor there is still some groundwork to be done, e.g., concerning the detailed understanding of spin relaxation in semiconductors. The first part of the present thesis can be placed in this context. We have investigated the processes contributing to the relaxation of a particularly long-lived spin-density wave, which can exist in semiconductor heterostructures with Dresselhaus and Rashba spin-orbit coupling of precisely the same magnitude. We have used a semiclassical spindiffusion equation to study the influence of the Coulomb interaction on the lifetime of this persistent spin helix. We have thus established that, in the presence of perturbations that violate the special symmetry of the problem, electron-electron scattering can have an impact on the relaxation of the spin helix. The resulting temperature-dependent lifetime reproduces the experimentally observed one in a satisfactory manner. It turns out that cubic Dresselhaus spin-orbit coupling is the most important symmetry-breaking element. The Coulomb interaction affects the dynamics of the persistent spin helix also via an Hartree-Fock exchange field. As a consequence, the individual spins precess about the vector of the surrounding local spin density, thus causing a nonlinear dynamics. We have shown that, for an experimentally accessible degree of initial spin polarization, characteristic non-linear effects such as a dramatic increase of lifetime and the appearance of higher harmonics can be expected. Another fascinating solid

External field as the functional of inhomogeneous density and the density matrix functional approach

NARCIS (Netherlands)

Bobrov, V.B.; Trigger, S.A.; Vlasov, Y.P.

2012-01-01

Based on the Hohenberg-Kohn lemma and the hypotheses of the density functional existence for the external-field potential, it is shown that the strict result of the density functional theory is the equation of the external-field potential as the density functional. This result leads to the

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

Science.gov (United States)

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

2018-05-01

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

Spin polarization driven by a charge-density wave in monolayer 1T−TaS2

KAUST Repository

Zhang, Qingyun

2014-08-06

Using first-principles calculations, we investigate the electronic and vibrational properties of monolayer T-phase TaS2. We demonstrate that a charge-density wave is energetically favorable at low temperature, similar to bulk 1T-TaS2. Electron-phonon coupling is found to be essential for the lattice reconstruction. The charge-density wave results in a strong localization of the electronic states near the Fermi level and consequently in spin polarization, transforming the material into a magnetic semiconductor with enhanced electronic correlations. The combination of inherent spin polarization with a semiconducting nature distinguishes the monolayer fundamentally from the bulk compound as well as from other two-dimensional transition metal dichalcogenides. Monolayer T-phase TaS2 therefore has the potential to enable two-dimensional spintronics. © 2014 American Physical Society.

Spin polarization driven by a charge-density wave in monolayer 1T−TaS2

KAUST Repository

Zhang, Qingyun; Gan, Liyong; Cheng, Yingchun; Schwingenschlö gl, Udo

2014-01-01

Using first-principles calculations, we investigate the electronic and vibrational properties of monolayer T-phase TaS2. We demonstrate that a charge-density wave is energetically favorable at low temperature, similar to bulk 1T-TaS2. Electron-phonon coupling is found to be essential for the lattice reconstruction. The charge-density wave results in a strong localization of the electronic states near the Fermi level and consequently in spin polarization, transforming the material into a magnetic semiconductor with enhanced electronic correlations. The combination of inherent spin polarization with a semiconducting nature distinguishes the monolayer fundamentally from the bulk compound as well as from other two-dimensional transition metal dichalcogenides. Monolayer T-phase TaS2 therefore has the potential to enable two-dimensional spintronics. © 2014 American Physical Society.

Experimental energy-dependent nuclear spin distributions

International Nuclear Information System (INIS)

Egidy, T. von; Bucurescu, D.

2009-01-01

A new method is proposed to determine the energy-dependent spin distribution in experimental nuclear-level schemes. This method compares various experimental and calculated moments in the energy-spin plane to obtain the spin-cutoff parameter σ as a function of mass A and excitation energy using a total of 7202 levels with spin assignment in 227 nuclei between F and Cf. A simple formula, σ 2 =0.391 A 0.675 (E-0.5Pa ' ) 0.312 , is proposed up to about 10 MeV that is in very good agreement with experimental σ values and is applied to improve the systematics of level-density parameters.

The tensor part of the Skyrme energy density functional. I. Spherical nuclei

Energy Technology Data Exchange (ETDEWEB)

Lesinski, T.; Meyer, J. [Universite de Lyon, F-69003 Lyon (France)]|[Institut de Physique Nucleaire de Lyon, CNRS/IN2P3, Universite Lyon 1, F-69622 Villeurbanne (France); Bender, M. [DSM/DAPNIA/SPhN, CEA Saclay, F-91191 Gif-sur-Yvette Cedex (France)]|[Universite Bordeaux, CNRS/IN2P3, Centre d' Etudes Nucleaires de Bordeaux Gradignan, UMR5797, Chemin du Solarium, BP120, F-33175 Gradignan (France); Bennaceur, K. [Universite de Lyon, F-69003 Lyon (France)]|[Institut de Physique Nucleaire de Lyon, CNRS/IN2P3, Universite Lyon 1, F-69622 Villeurbanne (France)]|[DSM/DAPNIA/SPhN, CEA Saclay, F-91191 Gif-sur-Yvette Cedex (France); Duguet, T. [National Superconducting Cyclotron Laboratory and Department of Physics and Astronomy, Michigan State University, East Lansing, MI 48824 (United States)

2007-04-15

agreement of the single-particle spectra in doubly-magic nuclei is deteriorated, which can be traced back to features of the single-particle spectra that are not related to the tensor terms. We conclude that the currently used central and spin-orbit parts of the Skyrme energy density functional are not flexible enough to allow for the presence of large tensor terms. (authors)

Correlation functions of electronic and nuclear spins in a Heisenberg antiferromagnet semi-infinite media

International Nuclear Information System (INIS)

Sarmento, E.F.

1980-01-01

Results are found for the correlation dynamic functions (or the correspondent green functions) between any combination including pairs of electronic anel nuclear spin operators in an antiferromagnet semi-infinite media., at low temperature T N . These correlation functions, are used to investigate, at the same time, the properties of surface spin waves in volume and surface. The dispersion relatons of nuclear and electronic spin waves coupled modes, in surface are found, resolving a system of linearized equatons of spin operators a system of linearized equations of spin operators. (author) [pt

Parisi function for two spin glass models

International Nuclear Information System (INIS)

Sibani, P.; Hertz, J.A.

1984-01-01

The probability distribution function P(q) for the overlap of pairs of metastable states and the associated Parisi order function q(x) are calculated exactly at zero temperature for two simple models. The first is a chain in which each spin interacts randomly with the sum of all the spins between it and one end of the chain; the second is an infinite-range limit of a spin glass version of Dyson's hierarchical model. Both have nontrivial overlap distributions: In the first case the problem reduces to a variable-step-length random walk problem, leading to q(x)=sin(πx). In the second model P(q) can be calculated by a simple recursion relation which generates devil's staircase structure in q(x). If the fraction p of antiferromagnetic bonds is less than 1/√2, the staircase is complete and the fractal dimensionality of the complement of the domain where q(x) is flat is log 2/log (1/p 2 ). In both models the space of metastable states can be described in terms of Cayley trees, which however have a different physical interpretation than in the S.K. model. (orig.)

Electronic, Magnetic, and Transport Properties of Polyacrylonitrile-Based Carbon Nanofibers of Various Widths: Density-Functional Theory Calculations

Science.gov (United States)

Partovi-Azar, P.; Panahian Jand, S.; Kaghazchi, P.

2018-01-01

Edge termination of graphene nanoribbons is a key factor in determination of their physical and chemical properties. Here, we focus on nitrogen-terminated zigzag graphene nanoribbons resembling polyacrylonitrile-based carbon nanofibers (CNFs) which are widely studied in energy research. In particular, we investigate magnetic, electronic, and transport properties of these CNFs as functions of their widths using density-functional theory calculations together with the nonequilibrium Green's function method. We report on metallic behavior of all the CNFs considered in this study and demonstrate that the narrow CNFs show finite magnetic moments. The spin-polarized electronic states in these fibers exhibit similar spin configurations on both edges and result in spin-dependent transport channels in the narrow CNFs. We show that the partially filled nitrogen dangling-bond bands are mainly responsible for the ferromagnetic spin ordering in the narrow samples. However, the magnetic moment becomes vanishingly small in the case of wide CNFs where the dangling-bond bands fall below the Fermi level and graphenelike transport properties arising from the π orbitals are recovered. The magnetic properties of the CNFs as well as their stability have also been discussed in the presence of water molecules and the hexagonal boron nitride substrate.

Spin-Charge Separation in Finite Length Metallic Carbon Nanotubes

KAUST Repository

Zhang, Yongyou; Zhang, Qingyun; Schwingenschlö gl, Udo

2017-01-01

Using time-dependent density functional theory, we study the optical excitations in finite length carbon nanotubes. Evidence of spin-charge separation is given in the spacetime domain. We demonstrate that the charge density wave is due to collective

Quark-hadron duality of nucleon spin structure function

International Nuclear Information System (INIS)

Dong, Y.B.

2005-01-01

Bloom-Gilman quark-hadron duality of nuclear spin structure function is studied by comparing the integral of g 1 from perturbative QCD prediction in the scaling region to the moment of g 1 in the resonance region. The spin structure function in the resonance region is estimated by the parametrization forms of non-resonance background and of resonance contributions. The uncertainties of our calculations due to those parametrization forms are discussed. Moreover, the effect of the Δ(1232)-resonance in the first resonance region and the role of the resonances in the second resonance region are explicitly shown. Elastic peak contribution to the duality is also analyzed. (orig.)

Local-scaling density-functional method: Intraorbit and interorbit density optimizations

International Nuclear Information System (INIS)

Koga, T.; Yamamoto, Y.; Ludena, E.V.

1991-01-01

The recently proposed local-scaling density-functional theory provides us with a practical method for the direct variational determination of the electron density function ρ(r). The structure of ''orbits,'' which ensures the one-to-one correspondence between the electron density ρ(r) and the N-electron wave function Ψ({r k }), is studied in detail. For the realization of the local-scaling density-functional calculations, procedures for intraorbit and interorbit optimizations of the electron density function are proposed. These procedures are numerically illustrated for the helium atom in its ground state at the beyond-Hartree-Fock level

Heisenberg spin-one chain in staggered magnetic field: A density matrix renormalization group study

International Nuclear Information System (INIS)

Jizhong Lou; Xi Dai; Shaojin Qin; Zhaobin Su; Lu Yu

1999-04-01

Using the density matrix renormalization group technique, we calculate numerically the low energy excitation spectrum and magnetization curve of the spin-1 antiferromagnetic chain in a staggered magnetic field, which is expected to describe the physics of R 2 BaNiO 5 (R ≠ Y) family below the Neel temperature of the magnetic rare-earth (R) sublattice. These results are valid in the entire range of the staggered field, and agree with those given by the non-linear σ model study for small fields, but differ from the latter for large fields. They are consistent with the available experimental data. The correlation functions for this model are also calculated. The transverse correlations display the anticipated exponential decay with shorter correlation length, while the longitudinal correlations show explicitly the induced staggered magnetization. (author)

Minimal nuclear energy density functional

Science.gov (United States)

Bulgac, Aurel; Forbes, Michael McNeil; Jin, Shi; Perez, Rodrigo Navarro; Schunck, Nicolas

2018-04-01

We present a minimal nuclear energy density functional (NEDF) called "SeaLL1" that has the smallest number of possible phenomenological parameters to date. SeaLL1 is defined by seven significant phenomenological parameters, each related to a specific nuclear property. It describes the nuclear masses of even-even nuclei with a mean energy error of 0.97 MeV and a standard deviation of 1.46 MeV , two-neutron and two-proton separation energies with rms errors of 0.69 MeV and 0.59 MeV respectively, and the charge radii of 345 even-even nuclei with a mean error ɛr=0.022 fm and a standard deviation σr=0.025 fm . SeaLL1 incorporates constraints on the equation of state (EoS) of pure neutron matter from quantum Monte Carlo calculations with chiral effective field theory two-body (NN ) interactions at the next-to-next-to-next-to leading order (N3LO) level and three-body (NNN ) interactions at the next-to-next-to leading order (N2LO) level. Two of the seven parameters are related to the saturation density and the energy per particle of the homogeneous symmetric nuclear matter, one is related to the nuclear surface tension, two are related to the symmetry energy and its density dependence, one is related to the strength of the spin-orbit interaction, and one is the coupling constant of the pairing interaction. We identify additional phenomenological parameters that have little effect on ground-state properties but can be used to fine-tune features such as the Thomas-Reiche-Kuhn sum rule, the excitation energy of the giant dipole and Gamow-Teller resonances, the static dipole electric polarizability, and the neutron skin thickness.

Spin Flips versus Spin Transport in Nonthermal Electrons Excited by Ultrashort Optical Pulses in Transition Metals

Science.gov (United States)

Shokeen, V.; Sanchez Piaia, M.; Bigot, J.-Y.; Müller, T.; Elliott, P.; Dewhurst, J. K.; Sharma, S.; Gross, E. K. U.

2017-09-01

A joint theoretical and experimental investigation is performed to understand the underlying physics of laser-induced demagnetization in Ni and Co films with varying thicknesses excited by 10 fs optical pulses. Experimentally, the dynamics of spins is studied by determining the time-dependent amplitude of the Voigt vector, retrieved from a full set of magnetic and nonmagnetic quantities performed on both sides of films, with absolute time reference. Theoretically, ab initio calculations are performed using time-dependent density functional theory. Overall, we demonstrate that spin-orbit induced spin flips are the most significant contributors with superdiffusive spin transport, which assumes only that the transport of majority spins without spin flips induced by scattering does not apply in Ni. In Co it plays a significant role during the first ˜20 fs only. Our study highlights the material dependent nature of the demagnetization during the process of thermalization of nonequilibrium spins.

Probing spin-1 diquarks in deep inelastic structure functions

International Nuclear Information System (INIS)

Fredriksson, S.; Jaendel, M.; Larsson, T.

1983-01-01

Within the scope of a new diquark model for deep inelastic structure functions presented by us recently we use the existing data on F 1 sup(ep)(x,Q 2 ) to learn about the admixture of spin-1 diquarks in nucleons. It turns out that they are so rare, heavy and extended compared to spin-0 diquarks that they are presumably accidental and not dynamical. Their number and form factors can be understood qualitatively within this picture. Still, the spin-1 diquarks give interesting structures in data and, together with quarks and spin-0 diquarks, carry enough momentum to account for the full nucleon energy. A gluon component is hence not needed in the nucleon. (orig.)

Electron spin torque in atoms

International Nuclear Information System (INIS)

Hara, Takaaki; Senami, Masato; Tachibana, Akitomo

2012-01-01

The spin torque and zeta force, which govern spin dynamics, are studied by using monoatoms in their steady states. We find nonzero local spin torque in transition metal atoms, which is in balance with the counter torque, the zeta force. We show that d-orbital electrons have a crucial effect on these torques. Nonzero local chirality density in transition metal atoms is also found, though the electron mass has the effect to wash out nonzero chirality density. Distribution patterns of the chirality density are the same for Sc–Ni atoms, though the electron density distributions are different. -- Highlights: ► Nonzero local spin torque is found in the steady states of transition metal atoms. ► The spin steady state is realized by the existence of a counter torque, zeta force. ► D-orbital electrons have a crucial effect on the spin torque and zeta force. ► Nonzero local chiral density is found in spite of the washout by the electron mass. ► Chiral density distribution have the same pattern for Sc–Ni atoms.

Density and spin linear response of atomic Fermi superfluids with population imbalance in the BCS–BEC crossover

International Nuclear Information System (INIS)

Guo, Hao; Li, Yang; He, Yan; Chien, Chih-Chun

2014-01-01

We present a theoretical study of the density and spin (representing the two components) linear response of Fermi superfluids with tunable attractive interactions and population imbalance. In both linear response theories, we find that the fluctuations of the order parameter must be treated on equal footing with the gauge transformations associated with the symmetries of the Hamiltonian so that important constraints including various sum rules can be satisfied. Both theories can be applied to the whole BCS–Bose–Einstein condensation crossover. The spin linear responses are qualitatively different with and without population imbalance because collective-mode effects from the fluctuations of the order parameter survive in the presence of population imbalance, even though the associated symmetry is not broken by the order parameter. Since a polarized superfluid becomes unstable at low temperatures in the weak and intermediate coupling regimes, we found that the density and spin susceptibilities diverge as the system approaches the unstable regime, but the emergence of phase separation preempts the divergence. (paper)

Phase transitions and thermal entanglement of the distorted Ising-Heisenberg spin chain: topology of multiple-spin exchange interactions in spin ladders

Science.gov (United States)

Arian Zad, Hamid; Ananikian, Nerses

2017-11-01

We consider a symmetric spin-1/2 Ising-XXZ double sawtooth spin ladder obtained from distorting a spin chain, with the XXZ interaction between the interstitial Heisenberg dimers (which are connected to the spins based on the legs via an Ising-type interaction), the Ising coupling between nearest-neighbor spins of the legs and rungs spins, respectively, and additional cyclic four-spin exchange (ring exchange) in the square plaquette of each block. The presented analysis supplemented by results of the exact solution of the model with infinite periodic boundary implies a rich ground state phase diagram. As well as the quantum phase transitions, the characteristics of some of the thermodynamic parameters such as heat capacity, magnetization and magnetic susceptibility are investigated. We prove here that among the considered thermodynamic and thermal parameters, solely heat capacity is sensitive versus the changes of the cyclic four-spin exchange interaction. By using the heat capacity function, we obtain a singularity relation between the cyclic four-spin exchange interaction and the exchange coupling between pair spins on each rung of the spin ladder. All thermal and thermodynamic quantities under consideration should be investigated by regarding those points which satisfy the singularity relation. The thermal entanglement within the Heisenberg spin dimers is investigated by using the concurrence, which is calculated from a relevant reduced density operator in the thermodynamic limit.

Depolarization of neutron spin echo by magnetic fluid

International Nuclear Information System (INIS)

Achiwa, N.; Sirozu, G.; Nishioka, T.; Ebisawa, T.; Hino, M.; Tasaki, S.; Kawai, T.; Yamazaki, D.

2001-01-01

A new method to study the fluctuations of magnetization in magnetic fluids by measuring relations between the phase shift of Larmor precession and the visibility of the neutron spin echo caused by the change of flight path length is studied. Magnetic fluid in which fine particles of magnetite of about 10 nm diameters coated with oleic acid and suspended in water was used. Thickness of the sample was 2 mm. In the dynamics of magnetic fluids, Brownian motions of colloids and the thermal fluctuations of magnetization known as the superparamagnetism are dominant. Isolated ferromagnetic particles of the present size are superparamagnetic but they aggregate to form clusters in a weak magnetic field in the sample of 40% weight density. When neutrons pass the sample, spins process in the magnetic flux density of the clusters fluctuating in time and space. Consequently the Larmor precession phases become distributed and the quantization axes are fluctuated. The result is observed as a decrease of the visibility of the spin echo signals. The change of magnetic flux density in the magnetic fluid is measured from the change of echo visibility of the neutrons, vice versa. In the present experiment, echo was measured at q=0. It is observed that the phase shift changes as a quadratic function of the sample angle reflecting the change of the path length through the sample. Since the number of Larmor precession is proportional to the product of the magnetic field and the length of the flight path, mean flux density in the magnetic fluid is calculated from the phase shift. On the other hand, the decrease of the spin echo amplitude as the function of the sample angle reflects the time and space fluctuations of the flux density in the sample. If the direction of the magnetic flux density vector (quantization axis) changes slowly enough compared to the Larmor precession period while a neutron passes one magnetic domain, the neutron spin rotation in the domain is given by the spin

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

Directory of Open Access Journals (Sweden)

Maxime Deutsch

2014-05-01

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

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

Science.gov (United States)

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

2014-05-01

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

Spin-dependent transport and functional design in organic ferromagnetic devices

Directory of Open Access Journals (Sweden)

Guichao Hu

2017-09-01

Full Text Available Organic ferromagnets are intriguing materials in that they combine ferromagnetic and organic properties. Although challenges in their synthesis still remain, the development of organic spintronics has triggered strong interest in high-performance organic ferromagnetic devices. This review first introduces our theory for spin-dependent electron transport through organic ferromagnetic devices, which combines an extended Su–Schrieffer–Heeger model with the Green’s function method. The effects of the intrinsic interactions in the organic ferromagnets, including strong electron–lattice interaction and spin–spin correlation between π-electrons and radicals, are highlighted. Several interesting functional designs of organic ferromagnetic devices are discussed, specifically the concepts of a spin filter, multi-state magnetoresistance, and spin-current rectification. The mechanism of each phenomenon is explained by transmission and orbital analysis. These works show that organic ferromagnets are promising components for spintronic devices that deserve to be designed and examined in future experiments.

The exactly solvable spin Sutherland model of BN type and its related spin chain

International Nuclear Information System (INIS)

Basu-Mallick, B.; Finkel, F.; González-López, A.

2013-01-01

We compute the spectrum of the su(m) spin Sutherland model of B N type, including the exact degeneracy of all energy levels. By studying the large coupling constant limit of this model and of its scalar counterpart, we evaluate the partition function of their associated spin chain of Haldane–Shastry type in closed form. With the help of the formula for the partition function thus obtained we study the chain's spectrum, showing that it cannot be obtained as a limiting case of its BC N counterpart. The structure of the partition function also suggests that the spectrum of the Haldane–Shastry spin chain of B N type is equivalent to that of a suitable vertex model, as is the case for its A N−1 counterpart, and that the density of its eigenvalues is normally distributed when the number of sites N tends to infinity. We analyze this last conjecture numerically using again the explicit formula for the partition function, and check its validity for several values of N and m.

Spin effects in elastic scattering of nucleons and new approach to problem of account for spin structure of hadrons

International Nuclear Information System (INIS)

Babaev, Z.R.; Shchelkachev, A.V.

1991-01-01

Prospects of decribing polarization effects within the framework of quark-parton models (QPM) using a density matrix in order to describe the parton spin states in hadrons are discussed. Such an approach allows one to get rid of contradictions occuring when describing the QPM of reactions of hadrons polarized in perpendicular to the scattering plane in case of applying spin distribution functions. Different model predictions for the observed one- and two-spin correlations in elastic nucleon-nucleon scattering are analyzed. 12 refs., 2 tabs

Wave-function functionals for the density

International Nuclear Information System (INIS)

Slamet, Marlina; Pan Xiaoyin; Sahni, Viraht

2011-01-01

We extend the idea of the constrained-search variational method for the construction of wave-function functionals ψ[χ] of functions χ. The search is constrained to those functions χ such that ψ[χ] reproduces the density ρ(r) while simultaneously leading to an upper bound to the energy. The functionals are thereby normalized and automatically satisfy the electron-nucleus coalescence condition. The functionals ψ[χ] are also constructed to satisfy the electron-electron coalescence condition. The method is applied to the ground state of the helium atom to construct functionals ψ[χ] that reproduce the density as given by the Kinoshita correlated wave function. The expectation of single-particle operators W=Σ i r i n , n=-2,-1,1,2, W=Σ i δ(r i ) are exact, as must be the case. The expectations of the kinetic energy operator W=-(1/2)Σ i ∇ i 2 , the two-particle operators W=Σ n u n , n=-2,-1,1,2, where u=|r i -r j |, and the energy are accurate. We note that the construction of such functionals ψ[χ] is an application of the Levy-Lieb constrained-search definition of density functional theory. It is thereby possible to rigorously determine which functional ψ[χ] is closer to the true wave function.

Density functional theory

International Nuclear Information System (INIS)

Das, M.P.

1984-07-01

The state of the art of the density functional formalism (DFT) is reviewed. The theory is quantum statistical in nature; its simplest version is the well-known Thomas-Fermi theory. The DFT is a powerful formalism in which one can treat the effect of interactions in inhomogeneous systems. After some introductory material, the DFT is outlined from the two basic theorems, and various generalizations of the theorems appropriate to several physical situations are pointed out. Next, various approximations to the density functionals are presented and some practical schemes, discussed; the approximations include an electron gas of almost constant density and an electron gas of slowly varying density. Then applications of DFT in various diverse areas of physics (atomic systems, plasmas, liquids, nuclear matter) are mentioned, and its strengths and weaknesses are pointed out. In conclusion, more recent developments of DFT are indicated

A Multivariate Quality Loss Function Approach for Optimization of Spinning Processes

Science.gov (United States)

Chakraborty, Shankar; Mitra, Ankan

2018-05-01

Recent advancements in textile industry have given rise to several spinning techniques, such as ring spinning, rotor spinning etc., which can be used to produce a wide variety of textile apparels so as to fulfil the end requirements of the customers. To achieve the best out of these processes, they should be utilized at their optimal parametric settings. However, in presence of multiple yarn characteristics which are often conflicting in nature, it becomes a challenging task for the spinning industry personnel to identify the best parametric mix which would simultaneously optimize all the responses. Hence, in this paper, the applicability of a new systematic approach in the form of multivariate quality loss function technique is explored for optimizing multiple quality characteristics of yarns while identifying the ideal settings of two spinning processes. It is observed that this approach performs well against the other multi-objective optimization techniques, such as desirability function, distance function and mean squared error methods. With slight modifications in the upper and lower specification limits of the considered quality characteristics, and constraints of the non-linear optimization problem, it can be successfully applied to other processes in textile industry to determine their optimal parametric settings.

Spin-hydrodynamic equations with external disturbances and suitable Green's functions for superfluid 3He-B. New Onsager relations

International Nuclear Information System (INIS)

Galasiewicz, Z.M.

1984-01-01

The spin-hydrodynamic equations for superfluid 3 He-B are obtained for the case of external, time-dependent fields. On the basis of a microscopic approach, expressions are found for additional terms in equations containing these fields. Considering the linear response of the system to the switching on of external fields, formulas are found for suitable Green's functions (magnetization-magnetization, rotation-rotation, magnetization-rotation , rotation-magnetization). The rotation-rotation Green's function has the 1/q 2 singularity characteristic of superfluid systems. Connections between Green's functions lead to relations among kinetic coefficients nu, μ 1 , and μ 2 . It is also shown that there is a conserved quantity Q/sup (B)/ = div nu/sub s//sup (B)/ that describes sources or magnetic type charges (monopoles) of the superfluid velocity nu/sub s//sup (B)/. Comparison with the phenomenological approach suggests that Q/sup (B)/ is proportional to a pseudoscalar giving the projection of the spin density onto the vector describing that axis of rotation. 14 references

Green function study of a mixed spin-((3)/(2)) and spin-((1)/(2)) Heisenberg ferrimagnetic model

International Nuclear Information System (INIS)

Li Jun; Wei Guozhu; Du An

2004-01-01

The magnetic properties of a mixed spin-((3)/(2)) and spin-((1)/(2)) Heisenberg ferrimagnetic system on a square lattice are investigated theoretically by a multisublattice Green-function technique which takes into account the quantum nature of Heisenberg spins. This model can be relevant for understanding the magnetic behavior of the new class of organometallic materials that exhibit spontaneous magnetic moments at room temperature. We discuss the spontaneous magnetic moments and the finite-temperature phase diagram. We find that there is no compensation point at finite temperature when only the nearest-neighbor interaction and the single-ion anisotropy are included. When the next-nearest-neighbor interaction between spin-((1)/(2)) is taken into account and exceeds a minimum value, a compensation point appears and it is basically unchanged for other values in Hamiltonian fixed. The next-nearest-neighbor interaction between spin-((3)/(2)) has the effect of changing the compensation temperature

Entangled spins and ghost-spins

Directory of Open Access Journals (Sweden)

Dileep P. Jatkar

2017-09-01

Full Text Available We study patterns of quantum entanglement in systems of spins and ghost-spins regarding them as simple quantum mechanical toy models for theories containing negative norm states. We define a single ghost-spin as in [20] as a 2-state spin variable with an indefinite inner product in the state space. We find that whenever the spin sector is disentangled from the ghost-spin sector (both of which could be entangled within themselves, the reduced density matrix obtained by tracing over all the ghost-spins gives rise to positive entanglement entropy for positive norm states, while negative norm states have an entanglement entropy with a negative real part and a constant imaginary part. However when the spins are entangled with the ghost-spins, there are new entanglement patterns in general. For systems where the number of ghost-spins is even, it is possible to find subsectors of the Hilbert space where positive norm states always lead to positive entanglement entropy after tracing over the ghost-spins. With an odd number of ghost-spins however, we find that there always exist positive norm states with negative real part for entanglement entropy after tracing over the ghost-spins.

Self-Calibrating Wave-Encoded Variable-Density Single-Shot Fast Spin Echo Imaging.

Science.gov (United States)

Chen, Feiyu; Taviani, Valentina; Tamir, Jonathan I; Cheng, Joseph Y; Zhang, Tao; Song, Qiong; Hargreaves, Brian A; Pauly, John M; Vasanawala, Shreyas S

2018-04-01

It is highly desirable in clinical abdominal MR scans to accelerate single-shot fast spin echo (SSFSE) imaging and reduce blurring due to T 2 decay and partial-Fourier acquisition. To develop and investigate the clinical feasibility of wave-encoded variable-density SSFSE imaging for improved image quality and scan time reduction. Prospective controlled clinical trial. With Institutional Review Board approval and informed consent, the proposed method was assessed on 20 consecutive adult patients (10 male, 10 female, range, 24-84 years). A wave-encoded variable-density SSFSE sequence was developed for clinical 3.0T abdominal scans to enable high acceleration (3.5×) with full-Fourier acquisitions by: 1) introducing wave encoding with self-refocusing gradient waveforms to improve acquisition efficiency; 2) developing self-calibrated estimation of wave-encoding point-spread function and coil sensitivity to improve motion robustness; and 3) incorporating a parallel imaging and compressed sensing reconstruction to reconstruct highly accelerated datasets. Image quality was compared pairwise with standard Cartesian acquisition independently and blindly by two radiologists on a scale from -2 to 2 for noise, contrast, confidence, sharpness, and artifacts. The average ratio of scan time between these two approaches was also compared. A Wilcoxon signed-rank tests with a P value under 0.05 considered statistically significant. Wave-encoded variable-density SSFSE significantly reduced the perceived noise level and improved the sharpness of the abdominal wall and the kidneys compared with standard acquisition (mean scores 0.8, 1.2, and 0.8, respectively, P variable-density sampling SSFSE achieves improved image quality with clinically relevant echo time and reduced scan time, thus providing a fast and robust approach for clinical SSFSE imaging. 1 Technical Efficacy: Stage 6 J. Magn. Reson. Imaging 2018;47:954-966. © 2017 International Society for Magnetic Resonance in Medicine.

Spin-Polarized Tunneling through Chemical Vapor Deposited Multilayer Molybdenum Disulfide.

Science.gov (United States)

Dankert, André; Pashaei, Parham; Kamalakar, M Venkata; Gaur, Anand P S; Sahoo, Satyaprakash; Rungger, Ivan; Narayan, Awadhesh; Dolui, Kapildeb; Hoque, Md Anamul; Patel, Ram Shanker; de Jong, Michel P; Katiyar, Ram S; Sanvito, Stefano; Dash, Saroj P

2017-06-27

The two-dimensional (2D) semiconductor molybdenum disulfide (MoS 2 ) has attracted widespread attention for its extraordinary electrical-, optical-, spin-, and valley-related properties. Here, we report on spin-polarized tunneling through chemical vapor deposited multilayer MoS 2 (∼7 nm) at room temperature in a vertically fabricated spin-valve device. A tunnel magnetoresistance (TMR) of 0.5-2% has been observed, corresponding to spin polarization of 5-10% in the measured temperature range of 300-75 K. First-principles calculations for ideal junctions result in a TMR up to 8% and a spin polarization of 26%. The detailed measurements at different temperature, bias voltages, and density functional theory calculations provide information about spin transport mechanisms in vertical multilayer MoS 2 spin-valve devices. These findings form a platform for exploring spin functionalities in 2D semiconductors and understanding the basic phenomena that control their performance.

Partition functions of classical Heisenberg spin chains with arbitrary and different exchange

International Nuclear Information System (INIS)

Cregg, P J; GarcIa-Palacios, J L; Svedlindh, P

2008-01-01

The classical Heisenberg model has been effective in modelling exchange interactions in molecular magnets. In this model, the partition function is important as it allows the calculation of the magnetization and susceptibility. For an ensemble of N-spin sites, this typically involves integrals in 2N dimensions. Here, for two-, three- and four-spin nearest neighbour open linear Heisenberg chains these integrals are reduced to sums of known functions, using a result due to Gegenbauer. For the case of the three- and four-spin chains, the sums are equivalent in form to the results of Joyce. The general result for an N-spin chain is also obtained

Efficiency of free-energy calculations of spin lattices by spectral quantum algorithms

International Nuclear Information System (INIS)

Master, Cyrus P.; Yamaguchi, Fumiko; Yamamoto, Yoshihisa

2003-01-01

Ensemble quantum algorithms are well suited to calculate estimates of the energy spectra for spin-lattice systems. Based on the phase estimation algorithm, these algorithms efficiently estimate discrete Fourier coefficients of the density of states. Their efficiency in calculating the free energy per spin of general spin lattices to bounded error is examined. We find that the number of Fourier components required to bound the error in the free energy due to the broadening of the density of states scales polynomially with the number of spins in the lattice. However, the precision with which the Fourier components must be calculated is found to be an exponential function of the system size

Gate-Driven Pure Spin Current in Graphene

Science.gov (United States)

Lin, Xiaoyang; Su, Li; Si, Zhizhong; Zhang, Youguang; Bournel, Arnaud; Zhang, Yue; Klein, Jacques-Olivier; Fert, Albert; Zhao, Weisheng

2017-09-01

The manipulation of spin current is a promising solution for low-power devices beyond CMOS. However, conventional methods, such as spin-transfer torque or spin-orbit torque for magnetic tunnel junctions, suffer from large power consumption due to frequent spin-charge conversions. An important challenge is, thus, to realize long-distance transport of pure spin current, together with efficient manipulation. Here, the mechanism of gate-driven pure spin current in graphene is presented. Such a mechanism relies on the electrical gating of carrier-density-dependent conductivity and spin-diffusion length in graphene. The gate-driven feature is adopted to realize the pure spin-current demultiplexing operation, which enables gate-controllable distribution of the pure spin current into graphene branches. Compared with the Elliott-Yafet spin-relaxation mechanism, the D'yakonov-Perel spin-relaxation mechanism results in more appreciable demultiplexing performance. The feature of the pure spin-current demultiplexing operation will allow a number of logic functions to be cascaded without spin-charge conversions and open a route for future ultra-low-power devices.

Analytical approaches to the determination of spin-dependent parton distribution functions at NNLO approximation

Science.gov (United States)

Salajegheh, Maral; Nejad, S. Mohammad Moosavi; Khanpour, Hamzeh; Tehrani, S. Atashbar

2018-05-01

In this paper, we present SMKA18 analysis, which is a first attempt to extract the set of next-to-next-leading-order (NNLO) spin-dependent parton distribution functions (spin-dependent PDFs) and their uncertainties determined through the Laplace transform technique and Jacobi polynomial approach. Using the Laplace transformations, we present an analytical solution for the spin-dependent Dokshitzer-Gribov-Lipatov-Altarelli-Parisi evolution equations at NNLO approximation. The results are extracted using a wide range of proton g1p(x ,Q2) , neutron g1n(x ,Q2) , and deuteron g1d(x ,Q2) spin-dependent structure functions data set including the most recent high-precision measurements from COMPASS16 experiments at CERN, which are playing an increasingly important role in global spin-dependent fits. The careful estimations of uncertainties have been done using the standard Hessian error propagation. We will compare our results with the available spin-dependent inclusive deep inelastic scattering data set and other results for the spin-dependent PDFs in literature. The results obtained for the spin-dependent PDFs as well as spin-dependent structure functions are clearly explained both in the small and large values of x .

Charge and spin density in s-stable rare earth intermetallic compounds

International Nuclear Information System (INIS)

Graaf, H. de.

1982-01-01

This thesis deals with a study of the electronic structure of rare earth intermetallic compounds, in particular the electronic charge and spin density distribution. These are closely related to the properties of the rare earth ions, which carry the partly filled 4f shell. In chapter 1 a survey of the theory of hyperfine interaction as far as it has a bearing on the Moessbauer effect of 155 Gd and 151 Eu is given. Also some details of the Moessbauer spectra, which have practical importance are discussed. In chapter 2 the experimental set-up is described. Special attention is paid to the gamma radiation source and gamma detection requirements. In chapter 3 the author introduces the theoretical framework which will be used to interpret the measurements. In chapter 4 the results of the 155 Gd Moessbauer measurements are presented. Also it is discussed how the result can be understood in terms of the charge and spin density in rare earth intermetallic compounds. In order to lend support to the picture emerging from the previous chapter, in chapter 5 the conduction electron band structure of some representative Gd intermetallics is computed with an approximate semi-empirical LCAO method. The results are compared with those from chapter 4. Finally, in chapter 6, the 151 Eu resonance is used to investigate the temperature dependence of the hyperfine field and line width in the Eu intermetallic compounds Eu 2 Mg 17 and EuMg 5 . (Auth.)

Computational quantum chemistry for single Heisenberg spin couplings made simple: Just one spin flip required

International Nuclear Information System (INIS)

Mayhall, Nicholas J.; Head-Gordon, Martin

2014-01-01

We highlight a simple strategy for computing the magnetic coupling constants, J, for a complex containing two multiradical centers. On the assumption that the system follows Heisenberg Hamiltonian physics, J is obtained from a spin-flip electronic structure calculation where only a single electron is excited (and spin-flipped), from the single reference with maximum S ^ z , M, to the M − 1 manifold, regardless of the number of unpaired electrons, 2M, on the radical centers. In an active space picture involving 2M orbitals, only one β electron is required, together with only one α hole. While this observation is extremely simple, the reduction in the number of essential configurations from exponential in M to only linear provides dramatic computational benefits. This (M, M − 1) strategy for evaluating J is an unambiguous, spin-pure, wave function theory counterpart of the various projected broken symmetry density functional theory schemes, and likewise gives explicit energies for each possible spin-state that enable evaluation of properties. The approach is illustrated on five complexes with varying numbers of unpaired electrons, for which one spin-flip calculations are used to compute J. Some implications for further development of spin-flip methods are discussed

Use of $\\Lambda_{b}$ Polarimetry in Top Quark Spin-Correlation Functions

CERN Document Server

Nelson, C A

2001-01-01

Due to the absence of hadronization effects and the large top mass, top quark decay will be uniquely sensitive to fundamental electroweak physics at the Tevatron, at the LHC, and at a future linear collider. A complete measurement of the four helicity amplitudes in top decay is possible by the combined use of Lambda_b and W polarimetry in stage-two spin-correlation functions (S2SC). In this paper, the most general Lorentz-invariant decay density matrix is obtained for the decay sequence (t --> W b) where (b --> l nu c) and (W --> l nu), and likewise for the CP-conjugate mode. These density matrices are expressed in terms of b-polarimetry helicity parameters which enable a unique determination of the relative phases among the helicity amplitudes. Thereby, S2SC distributions and single-sided distributions are expressed in terms of these parameters. The four b-polarimetry helicity parameters involving the A(-1,-1/2) amplitude are considered in detail. Lambda_b polarimetry signatures will not be suppressed in top...

Microscopic theory of spin-filtering in non-magnetic semiconductor nanostructures

Energy Technology Data Exchange (ETDEWEB)

Kubis, T.; Vogl, P. [Walter Schottky Institute, Technische Universitaet Muenchen, Am Coulombwall 3, 85748 Garching (Germany)

2008-07-01

In this paper, we investigate the intrinsic spin-Hall effect in mesoscopic systems, i.e. spin-orbit induced spin-polarizations with and without external magnetic fields in confined two-dimensional systems at low temperatures. We employ a non-equilibrium Green's function approach that takes into account the coupling of non-equilibrium spin occupancies and spin-resolved electronic scattering states in open nanometer quantum systems. Importantly, our calculations go beyond the widely used continuum approximation of the spin-orbit interaction in the envelope function approximation and are based on a microscopic relativistic tight-binding approach that ensures the spin-orbit effects to be properly taken into account for any degree of charge confinement and localization and to all orders in the electron wave vector. We show that the qualitative trends and results in spin polarizations, their dependency on charge density, spin-orbit interaction strength, and confinement, as obtained within the envelope function approximation, agree with the results of atomistic calculations. The quantitative results, on the other hand, can differ significantly. (copyright 2008 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

Efficient organometallic spin filter between single-wall carbon nanotube or graphene electrodes

DEFF Research Database (Denmark)

Koleini, Mohammad; Paulsson, Magnus; Brandbyge, Mads

2007-01-01

We present a theoretical study of spin transport in a class of molecular systems consisting of an organometallic benzene-vanadium cluster placed in between graphene or single-wall carbon-nanotube-model contacts. Ab initio modeling is performed by combining spin density functional theory...

Spin-polarized ballistic conduction through correlated Au-NiMnSb-Au heterostructures

KAUST Repository

Morari, C.

2017-11-20

We examine the ballistic conduction through Au-NiMnSb-Au heterostructures consisting of up to four units of the half-metallic NiMnSb in the scattering region, using density functional theory (DFT) methods. For a single NiMnSb unit the transmission function displays a spin polarization of around 50% in a window of 1eV centered around the Fermi level. By increasing the number of layers, an almost complete spin polarization of the transmission is obtained in this energy range. Supplementing the DFT calculations with local electronic interactions, of Hubbard-type on the Mn sites, leads to a hybridization between the interface and many-body states. The significant reduction of the spin polarization seen in the density of states is not apparent in the spin polarization of the conduction electron transmission, which suggests that the hybridized interface and many-body induced states are localized.

Density functionals from deep learning

OpenAIRE

McMahon, Jeffrey M.

2016-01-01

Density-functional theory is a formally exact description of a many-body quantum system in terms of its density; in practice, however, approximations to the universal density functional are required. In this work, a model based on deep learning is developed to approximate this functional. Deep learning allows computational models that are capable of naturally discovering intricate structure in large and/or high-dimensional data sets, with multiple levels of abstraction. As no assumptions are ...

RKKY interaction in spin polarized armchair graphene nanoribbon

Energy Technology Data Exchange (ETDEWEB)

Rezania, Hamed, E-mail: rezania.hamed@gmail.com; Azizi, Farshad

2016-11-01

We present the Ruderman–Kittle–Kasuya–Yosida (RKKY) interaction in the presence of magnetic long range ordered armchair graphene nanoribbon. RKKY interaction as a function of distance between localized moments has been analyzed. It has been shown that a magnetic ordering along the z-axis mediates an anisotropic interaction which corresponds to a XXZ model interaction between two magnetic moments. In order to calculate the exchange interaction along arbitrary direction between two magnetic moments, we should obtain the static spin susceptibilities of armchair graphene nanoribbon. The spin susceptibility components are calculated using Green's function approach for tight binding model Hamiltonian. The effects of spin polarization on the dependence of exchange interaction on distance between moments are investigated via calculating correlation function of spin density operators. Our results show that the chemical potential impacts the spatial behavior of RKKY interaction. - Highlights: • Theoretical calculation of RKKY interaction of armchair graphene nanoribbon. • The investigation of the effect of spin polarization on RKKY interaction. • The investigation of electronic concentration on RKKY interaction of armchair graphene nanoribbon.

Local quark-hadron duality of nucleon spin structure functions with target mass corrections

International Nuclear Information System (INIS)

Dong, Y.B. . E-mail dongyb@mail.ihep.ac.cn; Chen, D.Y.

2007-01-01

Target mass corrections to nucleon spin structure functions are analyzed. Our results show that the corrections are important to the structure functions in a large x region. Moreover, they play a remarkable role to the local quark-hadron duality of the nucleon spin structure functions in three individual inelastic resonance production regions

Investigation of iron spin crossover pressure in Fe-bearing MgO using hybrid functional

Science.gov (United States)

Cheng, Ya; Wang, Xianlong; Zhang, Jie; Yang, Kaishuai; Zhang, Chuanguo; Zeng, Zhi; Lin, Haiqin

2018-04-01

Pressure-induced spin crossover behaviors of Fe-bearing MgO were widely investigated by using an LDA  +  U functional for describing the strongly correlated Fe–O bonding. Moreover, the simulated spin crossover pressures depend on the applied U values, which are sensitive to environments and parameters. In this work, the spin crossover pressures of (Mg1‑x ,Fe x )O are investigated by using the hybrid functional with a uniform parameter. Our results indicate that the spin crossover pressures increase with increasing iron concentration. For example, the spin crossover pressure of (Mg0.03125,Fe0.96875)O and FeO was 56 GPa and 127 GPa, respectively. The calculated crossover pressures agreed well with the experimental observations. Therefore, the hybrid functional should be an effective method for describing the pressure-induced spin crossover behaviors in transition metal oxides.

Spin alignment and density matrix measurement in 28Si + 12C orbiting reaction

International Nuclear Information System (INIS)

Ray, A.; Shapira, D.; Halbert, M.L.; Gomez del Campo, J.; Kim, H.J.; Sullivan, J.P.; Shivakumar, B.; Mitchell, J.

1990-01-01

Gamma-ray angular correlations have been measured for the strongly damped reactions 12 C( 28 Si, 12 C) 28 Si between θ cm = (120 degree - 160 degree) for E cm = 43.5 and 48 MeV. We find that the density matrices for the 12 C(2 1 + ) and 28 Si states are almost diagonal with respect to the direction of motion of the outgoing particle. The measured density matrices and spin alignments are consistent with the picture of formation of a long-lived dinuclear complex undergoing orbiting, bending and wriggling motions, but not with those obtained from statistical compound nucleus or sticking model calculations. 17 refs., 2 figs., 1 tab

Noncollinear Spin States for Density Functional Calculations of Open-Shell and Multi-Configurational Systems: Dissociation of MnO and NiO and Barrier Heights of O3, BeH2, and H4.

Science.gov (United States)

Luo, Sijie; Truhlar, Donald G

2013-12-10

When the spins of molecular orbitals are allowed to be aligned with different directions in space rather than being aligned collinearly, the resulting noncollinear spin orbitals add extra flexibility to variational optimization of the orbitals, and solutions obtained with collinear spin orbitals may be unstable with respect to becoming noncollinear in the expanded variational space. The goal of the present work is to explore whether and in what way the molecular orbitals of the Kohn-Sham density functional theory become noncollinear when fully optimized for multi-reference molecules, transition states, and reaction paths. (We note that a noncollinear determinant has intermediate flexibility between a collinear determinant and a linear combination of many collinear determinants with completely independent coefficients. However, the Kohn-Sham method is defined to involve the variational optimization of a single determinant, and a noncollinear determinant represents the limit of complete optimization in the Kohn-Sham scheme.) We compare the results obtained with the noncollinear Kohn-Sham (NKS) scheme to those obtained with the widely used unrestricted Kohn-Sham (UKS) scheme for two types of multi-reference systems. For the dissociation of the MnO and NiO transition metal oxides, we find UKS fails to dissociate to the ground states of neutral atoms, while NKS dissociates to the correct limit and predicts potential energy curves that vary smoothly at intermediate bond lengths. This is due to the instability of UKS solutions at large bond distances. For barrier heights of O3, BeH2, and H4, NKS is shown to stabilize the multi-reference transition states by expanding the variational space. Although the errors vary because they are closely coupled with the capability of the employed exchange-correlation functionals in treating the multi-configurational states, these findings demonstrate that results with collinear spin orbitals should be further scrutinized, and future

Ground state properties of a spin chain within Heisenberg model with a single lacking spin site

International Nuclear Information System (INIS)

Mebrouki, M.

2011-01-01

The ground state and first excited state energies of an antiferromagnetic spin-1/2 chain with and without a single lacking spin site are computed using exact diagonalization method, within the Heisenberg model. In order to keep both parts of a spin chain with a lacking site connected, next nearest neighbors interactions are then introduced. Also, the Density Matrix Renormalization Group (DMRG) method is used, to investigate ground state energies of large system sizes; which permits us to inquire about the effect of large system sizes on energies. Other quantum quantities such as fidelity and correlation functions are also studied and compared in both cases. - Research highlights: → In this paper we compute ground state and first excited state energies of a spin chain with and without a lacking spin site. The next nearest neighbors are introduced with the antiferromagnetic Heisenberg spin-half. → Exact diagonalization is used for small systems, where DMRG method is used to compute energies for large systems. Other quantities like quantum fidelity and correlation are also computed. → Results are presented in figures with comments. → E 0 /N is computed in a function of N for several values of J 2 and for both systems. First excited energies are also investigated.

High frequency spin torque oscillators with composite free layer spin valve

International Nuclear Information System (INIS)

Natarajan, Kanimozhi; Arumugam, Brinda; Rajamani, Amuda

2016-01-01

We report the oscillations of magnetic spin components in a composite free layer spin valve. The associated Landau–Lifshitz–Gilbert–Slonczewski (LLGS) equation is studied by stereographically projecting the spin on to a complex plane and the spin components were found. A fourth order Runge–Kutta numerical integration on LLGS equation also confirms the similar trajectories of the spin components. This study establishes the possibility of a Spin Torque Oscillator in a composite free layer spin valve, where the exchange coupling is ferromagnetic in nature. In-plane and out-of-plane precessional modes of magnetization oscillations were found in zero applied magnetic field and the frequencies of the oscillations were calculated from Fast Fourier Transform of the components of magnetization. Behavior of Power Spectral Density for a range of current density is studied. Finally our analysis shows the occurrence of highest frequency 150 GHz, which is in the second harmonics for the specific choice of system parameters.

High frequency spin torque oscillators with composite free layer spin valve

Energy Technology Data Exchange (ETDEWEB)

Natarajan, Kanimozhi; Arumugam, Brinda; Rajamani, Amuda

2016-07-15

We report the oscillations of magnetic spin components in a composite free layer spin valve. The associated Landau–Lifshitz–Gilbert–Slonczewski (LLGS) equation is studied by stereographically projecting the spin on to a complex plane and the spin components were found. A fourth order Runge–Kutta numerical integration on LLGS equation also confirms the similar trajectories of the spin components. This study establishes the possibility of a Spin Torque Oscillator in a composite free layer spin valve, where the exchange coupling is ferromagnetic in nature. In-plane and out-of-plane precessional modes of magnetization oscillations were found in zero applied magnetic field and the frequencies of the oscillations were calculated from Fast Fourier Transform of the components of magnetization. Behavior of Power Spectral Density for a range of current density is studied. Finally our analysis shows the occurrence of highest frequency 150 GHz, which is in the second harmonics for the specific choice of system parameters.

Spin diffusion in disordered organic semiconductors

Science.gov (United States)

Li, Ling; Gao, Nan; Lu, Nianduan; Liu, Ming; Bässler, Heinz

2015-12-01

An analytical theory for spin diffusion in disordered organic semiconductors is derived. It is based on percolation theory and variable range hopping in a disordered energy landscape with a Gaussian density of states. It describes universally the dependence of the spin diffusion on temperature, carrier density, material disorder, magnetic field, and electric field at the arbitrary magnitude of the Hubbard energy of charge pairs. It is found that, compared to the spin transport carried by carriers hopping, the spin exchange will hinder the spin diffusion process at low carrier density, even under the condition of a weak electric field. Importantly, under the influence of a bias voltage, anomalous spreading of the spin packet will lead to an abnormal temperature dependence of the spin diffusion coefficient and diffusion length. This explains the recent experimental data for spin diffusion length observed in Alq3.

First-principles approach to noncollinear magnetism: Towards spin dynamics

DEFF Research Database (Denmark)

Sharma, S.; Dewhurst, J.K.; Ambrosch-Draxl, C.

2007-01-01

A description of noncollinear magnetism in the framework of spin-density functional theory is presented for the exact exchange energy functional which depends explicitly on two-component spinor orbitals. The equations for the effective Kohn-Sham scalar potential and magnetic field are derived...

Density functional theory embedding for correlated wavefunctions: improved methods for open-shell systems and transition metal complexes.

Science.gov (United States)

Goodpaster, Jason D; Barnes, Taylor A; Manby, Frederick R; Miller, Thomas F

2012-12-14

Density functional theory (DFT) embedding provides a formally exact framework for interfacing correlated wave-function theory (WFT) methods with lower-level descriptions of electronic structure. Here, we report techniques to improve the accuracy and stability of WFT-in-DFT embedding calculations. In particular, we develop spin-dependent embedding potentials in both restricted and unrestricted orbital formulations to enable WFT-in-DFT embedding for open-shell systems, and develop an orbital-occupation-freezing technique to improve the convergence of optimized effective potential calculations that arise in the evaluation of the embedding potential. The new techniques are demonstrated in applications to the van-der-Waals-bound ethylene-propylene dimer and to the hexa-aquairon(II) transition-metal cation. Calculation of the dissociation curve for the ethylene-propylene dimer reveals that WFT-in-DFT embedding reproduces full CCSD(T) energies to within 0.1 kcal/mol at all distances, eliminating errors in the dispersion interactions due to conventional exchange-correlation (XC) functionals while simultaneously avoiding errors due to subsystem partitioning across covalent bonds. Application of WFT-in-DFT embedding to the calculation of the low-spin/high-spin splitting energy in the hexaaquairon(II) cation reveals that the majority of the dependence on the DFT XC functional can be eliminated by treating only the single transition-metal atom at the WFT level; furthermore, these calculations demonstrate the substantial effects of open-shell contributions to the embedding potential, and they suggest that restricted open-shell WFT-in-DFT embedding provides better accuracy than unrestricted open-shell WFT-in-DFT embedding due to the removal of spin contamination.

Spin-dependent electronic transport properties of transition metal atoms doped α-armchair graphyne nanoribbons

Science.gov (United States)

Fotoohi, Somayeh; Haji-Nasiri, Saeed

2018-04-01

Spin-dependent electronic transport properties of single 3d transition metal (TM) atoms doped α-armchair graphyne nanoribbons (α-AGyNR) are investigated by non-equilibrium Green's function (NEGF) method combined with density functional theory (DFT). It is found that all of the impurity atoms considered in this study (Fe, Co, Ni) prefer to occupy the sp-hybridized C atom site in α-AGyNR, and the obtained structures remain planar. The results show that highly localized impurity states are appeared around the Fermi level which correspond to the 3d orbitals of TM atoms, as can be derived from the projected density of states (PDOS). Moreover, Fe, Co, and Ni doped α-AGyNRs exhibit magnetic properties due to the strong spin splitting property of the energy levels. Also for each case, the calculated current-voltage characteristic per super-cell shows that the spin degeneracy in the system is obviously broken and the current becomes strongly spin dependent. Furthermore, a high spin-filtering effect around 90% is found under the certain bias voltages in Ni doped α-AGyNR. Additionally, the structure with Ni impurity reveals transfer characteristic that is suitable for designing a spin current switch. Our findings provide a high possibility to design the next generation spin nanodevices with novel functionalities.

Multicomponent density functional theory embedding formulation

Energy Technology Data Exchange (ETDEWEB)

Culpitt, Tanner; Brorsen, Kurt R.; Pak, Michael V.; Hammes-Schiffer, Sharon, E-mail: shs3@illinois.edu [Department of Chemistry, University of Illinois at Urbana-Champaign, 600 South Mathews Ave, Urbana, Illinois 61801 (United States)

2016-07-28

Multicomponent density functional theory (DFT) methods have been developed to treat two types of particles, such as electrons and nuclei, quantum mechanically at the same level. In the nuclear-electronic orbital (NEO) approach, all electrons and select nuclei, typically key protons, are treated quantum mechanically. For multicomponent DFT methods developed within the NEO framework, electron-proton correlation functionals based on explicitly correlated wavefunctions have been designed and used in conjunction with well-established electronic exchange-correlation functionals. Herein a general theory for multicomponent embedded DFT is developed to enable the accurate treatment of larger systems. In the general theory, the total electronic density is separated into two subsystem densities, denoted as regular and special, and different electron-proton correlation functionals are used for these two electronic densities. In the specific implementation, the special electron density is defined in terms of spatially localized Kohn-Sham electronic orbitals, and electron-proton correlation is included only for the special electron density. The electron-proton correlation functional depends on only the special electron density and the proton density, whereas the electronic exchange-correlation functional depends on the total electronic density. This scheme includes the essential electron-proton correlation, which is a relatively local effect, as well as the electronic exchange-correlation for the entire system. This multicomponent DFT-in-DFT embedding theory is applied to the HCN and FHF{sup −} molecules in conjunction with two different electron-proton correlation functionals and three different electronic exchange-correlation functionals. The results illustrate that this approach provides qualitatively accurate nuclear densities in a computationally tractable manner. The general theory is also easily extended to other types of partitioning schemes for multicomponent systems.

FY1995 study of high density near-contact magnetic recording using spin valve head; 1995 nendo spin valve head ni yoru chokomitsudo near contact jiki kiroku no kenkyu

Energy Technology Data Exchange (ETDEWEB)

NONE

1997-03-01

Development of high performance spin valves formed by amorphous magnetic layer and head-medium interface with nano-thickness molecular film for realizing an ultra-high density of 20 Gbit/in{sup 2} using contact recording. The giant magnetoresistance effect was investigated for spin valves using very thin amorphous magnetic layer. In amorphous-CoFeB/Cu/ Co spin valves, the maximum MR ratio of 6% was achieved at the thickness of the amorphous layer of 2 nm. The spin valves with the amorphous layer exhibit very good thermal stability. Design guideline for molecularly thin lubricant was established using newly derived lubrication equation considering lubricant porosity. Novel method for accurately measuring surface force due to molecularly thin lubricant was developed by using Michelson interferometry to detect cantilever displacement, which enabled two-dimensional transient force measurement. (NEDO)

Compensation phenomena of a mixed spin-2 and spin-12 Heisenberg ferrimagnetic model: Green function study

International Nuclear Information System (INIS)

Li Jun; Wei Guozhu; Du An

2005-01-01

The compensation and critical behaviors of a mixed spin-2 and spin-12 Heisenberg ferrimagnetic system on a square lattice are investigated theoretically by the two-time Green's function technique, which takes into account the quantum nature of Heisenberg spins. The model can be relevant for understanding the magnetic behavior of the new class of organometallic ferromagnetic materials that exhibit spontaneous magnetic properties at room temperature. We carry out the calculation of the sublattice magnetizations and the spin-wave spectra of the ground state. In particular, we have studied the effects of the nearest, next-nearest-neighbor interactions, the crystal field and the external magnetic field on the compensation temperature and the critical temperature. When only the nearest-neighbor interactions and the crystal field are included, no compensation temperature exists; when the next-nearest-neighbor interaction between spin-12 is taken into account and exceeds a minimum value, a compensation point appears and it is basically unchanged for other parameters in Hamiltonian fixed. The next-nearest-neighbor interactions between spin-2 and the external magnetic field have the effects of changing the compensation temperature and there is a narrow range of parameters of the Hamiltonian for which the model has the compensation temperatures and compensation temperature exists only for a small value of them

Q2 dependence of the spin structure function in the resonance region

International Nuclear Information System (INIS)

Li, Z.; Li, Z.

1994-01-01

In this paper, we show what we can learn from the CEBAF experiments on spin-structure functions, and the transition from the Drell-Hearn-Gerasimov sum rule in the real photon limit to the spin-dependent sum rules in deep inelastic scattering, and how the asymmetry A 1 (x,Q 2 ) approaches the scaling limit in the resonance region. The spin structure function in the resonance region alone cannot determine the spin-dependent sum rule due to the kinematic restriction of the resonance region. The integral ∫ 0 1 {A 1 (x,Q 2 )F 2 (x,Q 2 )/2x[1+R(x,Q 2 )]}dx is estimated from Q 2 =0--2.5 GeV 2 . The result shows that there is a region where both contributions from the baryon resonances and the deep inelastic scattering are important; thus it provides important information on the high twist effects on the spin-dependent sum rule

Coherent spin-rotational dynamics of oxygen superrotors

Science.gov (United States)

Milner, Alexander A.; Korobenko, Aleksey; Milner, Valery

2014-09-01

We use state- and time-resolved coherent Raman spectroscopy to study the rotational dynamics of oxygen molecules in ultra-high rotational states. While it is possible to reach rotational quantum numbers up to N≈ 50 by increasing the gas temperature to 1500 K, low population levels and gas densities result in correspondingly weak optical response. By spinning {{O}2} molecules with an optical centrifuge, we efficiently excite extreme rotational states with N≤slant 109 in high-density room temperature ensembles. Fast molecular rotation results in the enhanced robustness of the created rotational wave packets against collisions, enabling us to observe the effects of weak spin-rotation coupling in the coherent rotational dynamics of oxygen. The decay rate of spin-rotational coherence due to collisions is measured as a function of the molecular angular momentum and its dependence on the collisional adiabaticity parameter is discussed. We find that at high values of N, the rotational decoherence of oxygen is much faster than that of the previously studied non-magnetic nitrogen molecules, pointing at the effects of spin relaxation in paramagnetic gases.

Field-controlled spin current in frustrated spin chains

Directory of Open Access Journals (Sweden)

A.K. Kolezhuk

2009-01-01

Full Text Available We study states with spontaneous spin current, emerging in frustrated antiferromagnetic spin-S chains subject to a strong external magnetic field. As a numerical tool, we use a non-Abelian symmetry realization of the density matrix renormalization group. The field dependence of the order parameter and the critical exponents are presented for zigzag chains with S=1/2, 1, 3/2, and 2.

Relativistic four-component calculations of indirect nuclear spin-spin couplings with efficient evaluation of the exchange-correlation response kernel

Energy Technology Data Exchange (ETDEWEB)

Křístková, Anežka; Malkin, Vladimir G. [Institute of Inorganic Chemistry, Slovak Academy of Sciences, Dúbravská cesta 9, SK-84536 Bratislava (Slovakia); Komorovsky, Stanislav; Repisky, Michal [Centre for Theoretical and Computational Chemistry, University of Tromsø - The Arctic University of Norway, N-9037 Tromsø (Norway); Malkina, Olga L., E-mail: olga.malkin@savba.sk [Institute of Inorganic Chemistry, Slovak Academy of Sciences, Dúbravská cesta 9, SK-84536 Bratislava (Slovakia); Department of Inorganic Chemistry, Comenius University, Bratislava (Slovakia)

2015-03-21

In this work, we report on the development and implementation of a new scheme for efficient calculation of indirect nuclear spin-spin couplings in the framework of four-component matrix Dirac-Kohn-Sham approach termed matrix Dirac-Kohn-Sham restricted magnetic balance resolution of identity for J and K, which takes advantage of the previous restricted magnetic balance formalism and the density fitting approach for the rapid evaluation of density functional theory exchange-correlation response kernels. The new approach is aimed to speedup the bottleneck in the solution of the coupled perturbed equations: evaluation of the matrix elements of the kernel of the exchange-correlation potential. The performance of the new scheme has been tested on a representative set of indirect nuclear spin-spin couplings. The obtained results have been compared with the corresponding results of the reference method with traditional evaluation of the exchange-correlation kernel, i.e., without employing the fitted electron densities. Overall good agreement between both methods was observed, though the new approach tends to give values by about 4%-5% higher than the reference method. On the average, the solution of the coupled perturbed equations with the new scheme is about 8.5 times faster compared to the reference method.

Relativistic four-component calculations of indirect nuclear spin-spin couplings with efficient evaluation of the exchange-correlation response kernel

International Nuclear Information System (INIS)

Křístková, Anežka; Malkin, Vladimir G.; Komorovsky, Stanislav; Repisky, Michal; Malkina, Olga L.

2015-01-01

In this work, we report on the development and implementation of a new scheme for efficient calculation of indirect nuclear spin-spin couplings in the framework of four-component matrix Dirac-Kohn-Sham approach termed matrix Dirac-Kohn-Sham restricted magnetic balance resolution of identity for J and K, which takes advantage of the previous restricted magnetic balance formalism and the density fitting approach for the rapid evaluation of density functional theory exchange-correlation response kernels. The new approach is aimed to speedup the bottleneck in the solution of the coupled perturbed equations: evaluation of the matrix elements of the kernel of the exchange-correlation potential. The performance of the new scheme has been tested on a representative set of indirect nuclear spin-spin couplings. The obtained results have been compared with the corresponding results of the reference method with traditional evaluation of the exchange-correlation kernel, i.e., without employing the fitted electron densities. Overall good agreement between both methods was observed, though the new approach tends to give values by about 4%-5% higher than the reference method. On the average, the solution of the coupled perturbed equations with the new scheme is about 8.5 times faster compared to the reference method

Nuclear spin circular dichroism

International Nuclear Information System (INIS)

Vaara, Juha; Rizzo, Antonio; Kauczor, Joanna; Norman, Patrick; Coriani, Sonia

2014-01-01

Recent years have witnessed a growing interest in magneto-optic spectroscopy techniques that use nuclear magnetization as the source of the magnetic field. Here we present a formulation of magnetic circular dichroism (CD) due to magnetically polarized nuclei, nuclear spin-induced CD (NSCD), in molecules. The NSCD ellipticity and nuclear spin-induced optical rotation (NSOR) angle correspond to the real and imaginary parts, respectively, of (complex) quadratic response functions involving the dynamic second-order interaction of the electron system with the linearly polarized light beam, as well as the static magnetic hyperfine interaction. Using the complex polarization propagator framework, NSCD and NSOR signals are obtained at frequencies in the vicinity of optical excitations. Hartree-Fock and density-functional theory calculations on relatively small model systems, ethene, benzene, and 1,4-benzoquinone, demonstrate the feasibility of the method for obtaining relatively strong nuclear spin-induced ellipticity and optical rotation signals. Comparison of the proton and carbon-13 signals of ethanol reveals that these resonant phenomena facilitate chemical resolution between non-equivalent nuclei in magneto-optic spectra

A density functional study on the adsorption of hydrogen molecule ...

Indian Academy of Sciences (India)

tive adsorption of H2 onto the minimum energy copper clusters by using the density ... theoretical study of molecular oxygen and atomic oxy- gen adsorption onto small ...... the values for all singlet spin states are zero, indicating that no ...

Measurement of the spin density matrix for the $\\rho^0$, $K^{*0}(892)$ and $\\phi$ produced in $Z^0$ Decays

CERN Document Server

Abreu, P; Adye, T; Alekseev, G D; Alemany, R; Allport, P P; Almehed, S; Amaldi, Ugo; Amato, S; Andersson, P; Andreazza, A; Antilogus, P; Apel, W D; Arnoud, Y; Åsman, B; Augustin, J E; Augustinus, A; Baillon, Paul; Bambade, P; Barão, F; Barbi, M S; Barbiellini, Guido; Bardin, Dimitri Yuri; Barker, G; Baroncelli, A; Bärring, O; Bates, M J; Battaglia, Marco; Baubillier, M; Baudot, J; Becks, K H; Begalli, M; Beillière, P; Belokopytov, Yu A; Benvenuti, Alberto C; Bérat, C; Berggren, M; Bertini, D; Bertrand, D; Besançon, M; Bianchi, F; Bigi, M; Bilenky, S M; Billoir, P; Bizouard, M A; Bloch, D; Blume, M; Bonesini, M; Bonivento, W; Booth, P S L; Borgland, A W; Borisov, G; Bosio, C; Botner, O; Boudinov, E; Bouquet, B; Bourdarios, C; Bowcock, T J V; Bozzo, M; Branchini, P; Brand, K D; Brenke, T; Brenner, R A; Bricman, C; Brown, R C A; Brückman, P; Brunet, J M; Bugge, L; Buran, T; Burgsmüller, T; Buschmann, P; Cabrera, S; Caccia, M; Calvi, M; Camacho-Rozas, A J; Camporesi, T; Canale, V; Canepa, M; Cao, F; Carena, F; Carroll, L; Caso, Carlo; Castillo-Gimenez, M V; Cattai, A; Cavallo, F R; Chabaud, V; Chapkin, M M; Charpentier, P; Chaussard, L; Checchia, P; Chelkov, G A; Chen, M; Chierici, R; Chliapnikov, P V; Chochula, P; Chorowicz, V; Chudoba, J; Cindro, V; Collins, P; Contri, R; Cortina, E; Cosme, G; Cossutti, F; Cowell, J H; Crawley, H B; Crennell, D J; Crosetti, G; Cuevas-Maestro, J; Czellar, S; Dahm, J; D'Almagne, B; Dam, M; Damgaard, G; Dauncey, P D; Davenport, Martyn; Da Silva, W; Deghorain, A; Della Ricca, G; Delpierre, P A; Demaria, N; De Angelis, A; de Boer, Wim; De Brabandere, S; De Clercq, C; La Vaissière, C de; De Lotto, B; De Min, A; De Paula, L S; Dijkstra, H; Di Ciaccio, Lucia; Di Diodato, A; Djannati, A; Dolbeau, J; Doroba, K; Dracos, M; Drees, J; Drees, K A; Dris, M; Durand, J D; Edsall, D M; Ehret, R; Eigen, G; Ekelöf, T J C; Ekspong, Gösta; Elsing, M; Engel, J P; Erzen, B; Espirito-Santo, M C; Falk, E; Fanourakis, G K; Fassouliotis, D; Feindt, Michael; Fenyuk, A; Ferrari, P; Ferrer, A; Fichet, S; Filippas-Tassos, A; Firestone, A; Fischer, P A; Föth, H; Fokitis, E; Fontanelli, F; Formenti, F; Franek, B J; Frodesen, A G; Frühwirth, R; Fulda-Quenzer, F; Fuster, J A; Galloni, A; Gamba, D; Gandelman, M; García, C; García, J; Gaspar, C; Gasparini, U; Gavillet, P; Gazis, E N; Gelé, D; Gerber, J P; Gerdyukov, L N; Gokieli, R; Golob, B; Gonçalves, P; Gopal, Gian P; Gorn, L; Górski, M; Guz, Yu; Gracco, Valerio; Graziani, E; Green, C; Grefrath, A; Gris, P; Grosdidier, G; Grzelak, K; Günther, M; Guy, J; Hahn, F; Hahn, S; Hajduk, Z; Hallgren, A; Hamacher, K; Harris, F J; Hedberg, V; Henriques, R P; Hernández, J J; Herquet, P; Herr, H; Hessing, T L; Heuser, J M; Higón, E; Holmgren, S O; Holt, P J; Holthuizen, D J; Hoorelbeke, S; Houlden, M A; Hrubec, Josef; Huet, K; Hultqvist, K; Jackson, J N; Jacobsson, R; Jalocha, P; Janik, R; Jarlskog, C; Jarlskog, G; Jarry, P; Jean-Marie, B; Johansson, E K; Jönsson, L B; Jönsson, P E; Joram, Christian; Juillot, P; Kaiser, M; Kapusta, F; Karafasoulis, K; Katsanevas, S; Katsoufis, E C; Keränen, R; Khokhlov, Yu A; Khomenko, B A; Khovanskii, N N; King, B J; Kjaer, N J; Klapp, O; Klein, H; Kluit, P M; Knoblauch, D; Kokkinias, P; Koratzinos, M; Korcyl, K; Kostyukhin, V; Kourkoumelis, C; Kuznetsov, O; Krammer, Manfred; Kreuter, C; Kronkvist, I J; Krstic, J; Krumshtein, Z; Krupinski, W; Kubinec, P; Kucewicz, W; Kurvinen, K L; Lacasta, C; Laktineh, I; Lamsa, J; Lanceri, L; Lane, D W; Langefeld, P; Laugier, J P; Lauhakangas, R; Leder, Gerhard; Ledroit, F; Lefébure, V; Legan, C K; Leisos, A; Leitner, R; Lemonne, J; Lenzen, Georg; Lepeltier, V; Lesiak, T; Libby, J; Liko, D; Lipniacka, A; Lippi, I; Lörstad, B; Loken, J G; López, J M; Loukas, D; Lutz, P; Lyons, L; MacNaughton, J N; Maehlum, G; Mahon, J R; Maio, A; Malmgren, T G M; Malychev, V; Mandl, F; Marco, J; Marco, R P; Maréchal, B; Margoni, M; Marin, J C; Mariotti, C; Markou, A; Martínez-Rivero, C; Martínez-Vidal, F; Martí i García, S; Masik, J; Matorras, F; Matteuzzi, C; Matthiae, Giorgio; Mazzucato, M; McCubbin, M L; McKay, R; McNulty, R; McPherson, G; Medbo, J; Meroni, C; Meyer, S; Meyer, W T; Myagkov, A; Michelotto, M; Migliore, E; Mirabito, L; Mitaroff, Winfried A; Mjörnmark, U; Moa, T; Møller, R; Mönig, K; Monge, M R; Morettini, P; Müller, H; Münich, K; Mulders, M; Mundim, L M; Murray, W J; Muryn, B; Myatt, Gerald; Myklebust, T; Naraghi, F; Navarria, Francesco Luigi; Navas, S; Nawrocki, K; Negri, P; Némécek, S; Neumann, W; Neumeister, N; Nicolaidou, R; Nielsen, B S; Nieuwenhuizen, M; Nikolaenko, V; Nikolenko, M; Niss, P; Nomerotski, A; Normand, Ainsley; Nygren, A; Oberschulte-Beckmann, W; Obraztsov, V F; Olshevskii, A G; Onofre, A; Orava, Risto; Orazi, G; Österberg, K; Ouraou, A; Paganini, P; Paganoni, M; Pain, R; Palka, H; Papadopoulou, T D; Papageorgiou, K; Pape, L; Parkes, C; Parodi, F; Parzefall, U; Passeri, A; Pegoraro, M; Peralta, L; Pernegger, H; Pernicka, Manfred; Perrotta, A; Petridou, C; Petrolini, A; Phillips, H T; Piana, G; Pierre, F; Pimenta, M; Podobnik, T; Podobrin, O; Pol, M E; Polok, G; Poropat, P; Pozdnyakov, V; Privitera, P; Pukhaeva, N; Pullia, Antonio; Radojicic, D; Ragazzi, S; Rahmani, H; Ratoff, P N; Read, A L; Reale, M; Rebecchi, P; Redaelli, N G; Regler, Meinhard; Reid, D; Reinhardt, R; Renton, P B; Resvanis, L K; Richard, F; Rídky, J; Rinaudo, G; Røhne, O M; Romero, A; Ronchese, P; Roos, L; Rosenberg, E I; Rosinsky, P; Roudeau, Patrick; Rovelli, T; Ruhlmann-Kleider, V; Ruiz, A; Rybicki, K; Saarikko, H; Sacquin, Yu; Sadovskii, A; Sajot, G; Salt, J; Sannino, M; Schneider, H; Schwickerath, U; Schyns, M A E; Sciolla, G; Scuri, F; Seager, P; Sedykh, Yu; Segar, A M; Seitz, A; Sekulin, R L; Serbelloni, L; Shellard, R C; Sheridan, A; Siegrist, P; Silvestre, R; Simonetto, F; Sissakian, A N; Skaali, T B; Smadja, G; Smirnov, N; Smirnova, O G; Smith, G R; Sokolov, A; Solovyanov, O; Sosnowski, R; Souza-Santos, D; Spassoff, Tz; Spiriti, E; Sponholz, P; Squarcia, S; Stampfer, D; Stanescu, C; Stanic, S; Stapnes, Steinar; Stavitski, I; Stevenson, K; Stocchi, A; Strauss, J; Strub, R; Stugu, B; Szczekowski, M; Szeptycka, M; Tabarelli de Fatis, T; Tavernet, J P; Tegenfeldt, F; Terranova, F; Thomas, J; Tilquin, A; Timmermans, J; Tkatchev, L G; Todorov, T; Todorova, S; Toet, D Z; Tomaradze, A G; Tonazzo, A; Tortora, L; Tranströmer, G; Treille, D; Tristram, G; Trombini, A; Troncon, C; Tsirou, A L; Turluer, M L; Tyapkin, I A; Tyndel, M; Tzamarias, S; Überschär, B; Ullaland, O; Uvarov, V; Valenti, G; Vallazza, E; van Apeldoorn, G W; van Dam, P; Van Eldik, J; Van Lysebetten, A; Vassilopoulos, N; Vegni, G; Ventura, L; Venus, W A; Verbeure, F; Verlato, M; Vertogradov, L S; Vilanova, D; Vincent, P; Vitale, L; Vlasov, E; Vodopyanov, A S; Vrba, V; Wahlen, H; Walck, C; Weiser, C; Wetherell, Alan M; Wicke, D; Wickens, J H; Wielers, M; Wilkinson, G R; Williams, W S C; Winter, M; Witek, M; Wlodek, T; Yi, J; Yip, K; Yushchenko, O P; Zach, F; Zaitsev, A; Zalewska-Bak, A; Zalewski, Piotr; Zavrtanik, D; Zevgolatakos, E; Zimin, N I; Zucchelli, G C; Zumerle, G

1997-01-01

The spin density matrix elements for the $\\rho^0$, K$^{*0}(892)$ and $\\phi$ produced in hadronic Z$^0$ decays are measured in the DELPHI detector. There is no evidence for spin alignment of the K$^{*0}(892)$ and $\\phi$ in the region $x_p \\leq 0.3$ ($x_p = p/p_{beam}$), where $\\rho_{00} = 0.33 \\pm 0.05$ and $\\rho_{00} = 0.30 \\pm 0.04$, respectively. In the fragmentation region, $x_p \\geq 0.4$, there is some indication for spin alignment of the $\\rho^0$ and K$^{*0}(892)$, since $\\rho_{00} = 0.43 \\pm 0.05$ and $\\rho_{00} = 0.46 \\pm 0.08$, respectively. These values are compared with those found in meson-induced hadronic reactions. For the $\\phi$, $\\rho_{00} = 0.30 \\pm 0.04$ for $x_p \\geq 0.4$ and $0.55 \\pm 0.10$ for $x_p \\geq 0.7$. The off-diagonal spin density matrix element $\\rho_{1-1}$ is consistent with zero in all cases.

The spin dependent structure function g1 of the deuteron and the proton

International Nuclear Information System (INIS)

Klostermann, L.

1995-01-01

This thesis presents a study on the spin structure of the nucleon, via deep inelastic scattering (DIS) of polarised nuons on polarised proton and deuterium targets. The work was done in the Spin Muon Collaboration (SMC) at CERN in Geneva. From the asymmetry in the scattering cross section for nucleon and lepton spins parallel and anti-parallel, one con determine the spin dependent structure function g 1 , which contains information on the quark and gluon spin distribution functions. The interpretation in the frame work of the quark parton model (QPM) of earlier results on g 1 p by the European Muon Collaboration (EMC), gave an indication that only a small fraction of the proton spin, compatible with zero, is carried by the spins of the constituent quarks. The SMC was set up to check this unexpected result with improved accuracy, and to combine measurements of g 1 p and g 1 d to test a fundamental sum rule in quantum chromodynamics (QCD), the Bjorken sum rule. (orig./WL)

Current density tensors

Science.gov (United States)

Lazzeretti, Paolo

2018-04-01

It is shown that nonsymmetric second-rank current density tensors, related to the current densities induced by magnetic fields and nuclear magnetic dipole moments, are fundamental properties of a molecule. Together with magnetizability, nuclear magnetic shielding, and nuclear spin-spin coupling, they completely characterize its response to magnetic perturbations. Gauge invariance, resolution into isotropic, deviatoric, and antisymmetric parts, and contributions of current density tensors to magnetic properties are discussed. The components of the second-rank tensor properties are rationalized via relationships explicitly connecting them to the direction of the induced current density vectors and to the components of the current density tensors. The contribution of the deviatoric part to the average value of magnetizability, nuclear shielding, and nuclear spin-spin coupling, uniquely determined by the antisymmetric part of current density tensors, vanishes identically. The physical meaning of isotropic and anisotropic invariants of current density tensors has been investigated, and the connection between anisotropy magnitude and electron delocalization has been discussed.

Quantum dust magnetosonic waves with spin and exchange correlation effects

Energy Technology Data Exchange (ETDEWEB)

Maroof, R.; Qamar, A. [Department of Physics, University of Peshawar, Peshawar 25000 (Pakistan); Mushtaq, A. [Department of Physics, Abdul Wali Khan University, Mardan 23200 (Pakistan); National Center for Physics, Shahdra Valley Road, Islamabad 44000 (Pakistan)

2016-01-15

Dust magnetosonic waves are studied in degenerate dusty plasmas with spin and exchange correlation effects. Using the fluid equations of magnetoplasma with quantum corrections due to the Bohm potential, temperature degeneracy, spin magnetization energy, and exchange correlation, a generalized dispersion relation is derived. Spin effects are incorporated via spin force and macroscopic spin magnetization current. The exchange-correlation potentials are used, based on the adiabatic local-density approximation, and can be described as a function of the electron density. For three different values of angle, the dispersion relation is reduced to three different modes under the low frequency magnetohydrodynamic assumptions. It is found that the effects of quantum corrections in the presence of dust concentration significantly modify the dispersive properties of these modes. The results are useful for understanding numerous collective phenomena in quantum plasmas, such as those in compact astrophysical objects (e.g., the cores of white dwarf stars and giant planets) and in plasma-assisted nanotechnology (e.g., quantum diodes, quantum free-electron lasers, etc.)

Quantum dust magnetosonic waves with spin and exchange correlation effects

Science.gov (United States)

Maroof, R.; Mushtaq, A.; Qamar, A.

2016-01-01

Dust magnetosonic waves are studied in degenerate dusty plasmas with spin and exchange correlation effects. Using the fluid equations of magnetoplasma with quantum corrections due to the Bohm potential, temperature degeneracy, spin magnetization energy, and exchange correlation, a generalized dispersion relation is derived. Spin effects are incorporated via spin force and macroscopic spin magnetization current. The exchange-correlation potentials are used, based on the adiabatic local-density approximation, and can be described as a function of the electron density. For three different values of angle, the dispersion relation is reduced to three different modes under the low frequency magnetohydrodynamic assumptions. It is found that the effects of quantum corrections in the presence of dust concentration significantly modify the dispersive properties of these modes. The results are useful for understanding numerous collective phenomena in quantum plasmas, such as those in compact astrophysical objects (e.g., the cores of white dwarf stars and giant planets) and in plasma-assisted nanotechnology (e.g., quantum diodes, quantum free-electron lasers, etc.).

Doppler Velocimetry of Current Driven Spin Helices in a Two-Dimensional Electron Gas

Energy Technology Data Exchange (ETDEWEB)

Yang, Luyi [Univ. of California, Berkeley, CA (United States)

2013-05-17

Spins in semiconductors provide a pathway towards the development of spin-based electronics. The appeal of spin logic devices lies in the fact that the spin current is even under time reversal symmetry, yielding non-dissipative coupling to the electric field. To exploit the energy-saving potential of spin current it is essential to be able to control it. While recent demonstrations of electrical-gate control in spin-transistor configurations show great promise, operation at room temperature remains elusive. Further progress requires a deeper understanding of the propagation of spin polarization, particularly in the high mobility semiconductors used for devices. This dissertation presents the demonstration and application of a powerful new optical technique, Doppler spin velocimetry, for probing the motion of spin polarization at the level of 1 nm on a picosecond time scale. We discuss experiments in which this technique is used to measure the motion of spin helices in high mobility n-GaAs quantum wells as a function of temperature, in-plane electric field, and photoinduced spin polarization amplitude. We find that the spin helix velocity changes sign as a function of wave vector and is zero at the wave vector that yields the largest spin lifetime. This observation is quite striking, but can be explained by the random walk model that we have developed. We discover that coherent spin precession within a propagating spin density wave is lost at temperatures near 150 K. This finding is critical to understanding why room temperature operation of devices based on electrical gate control of spin current has so far remained elusive. We report that, at all temperatures, electron spin polarization co-propagates with the high-mobility electron sea, even when this requires an unusual form of separation of spin density from photoinjected electron density. Furthermore, although the spin packet co-propagates with the two-dimensional electron gas, spin diffusion is strongly

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

Science.gov (United States)

Xu, Xin; Goddard, William A., III

2004-03-01

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

A density functional theory investigation of the electronic structure and spin moments of magnetite

KAUST Repository

Noh, Junghyun

2014-08-01

We present the results of density functional theory (DFT) calculations on magnetite, Fe3O4, which has been recently considered as electrode in the emerging field of organic spintronics. Given the nature of the potential applications, we evaluated the magnetite room-temperature cubic phase in terms of structural, electronic, and magnetic properties. We considered GGA (PBE), GGA + U (PBE + U), and range-separated hybrid (HSE06 and HSE(15%)) functionals. Calculations using HSE06 and HSE(15%) functionals underline the impact that inclusion of exact exchange has on the electronic structure. While the modulation of the band gap with exact exchange has been seen in numerous situations, the dramatic change in the valence band nature and states near the Fermi level has major implications for even a qualitative interpretation of the DFT results. We find that HSE06 leads to highly localized states below the Fermi level while HSE(15%) and PBE + U result in delocalized states around the Fermi level. The significant differences in local magnetic moments and atomic charges indicate that describing room-temperature bulk materials, surfaces and interfaces may require different functionals than their low-temperature counterparts.

A density functional theory investigation of the electronic structure and spin moments of magnetite

KAUST Repository

Noh, Junghyun; Osman, Osman I; Aziz, Saadullah G; Winget, Paul; Bredas, Jean-Luc

2014-01-01

We present the results of density functional theory (DFT) calculations on magnetite, Fe3O4, which has been recently considered as electrode in the emerging field of organic spintronics. Given the nature of the potential applications, we evaluated the magnetite room-temperature cubic phase in terms of structural, electronic, and magnetic properties. We considered GGA (PBE), GGA + U (PBE + U), and range-separated hybrid (HSE06 and HSE(15%)) functionals. Calculations using HSE06 and HSE(15%) functionals underline the impact that inclusion of exact exchange has on the electronic structure. While the modulation of the band gap with exact exchange has been seen in numerous situations, the dramatic change in the valence band nature and states near the Fermi level has major implications for even a qualitative interpretation of the DFT results. We find that HSE06 leads to highly localized states below the Fermi level while HSE(15%) and PBE + U result in delocalized states around the Fermi level. The significant differences in local magnetic moments and atomic charges indicate that describing room-temperature bulk materials, surfaces and interfaces may require different functionals than their low-temperature counterparts.

Spin-resolved entanglement spectroscopy of critical spin chains and Luttinger liquids

International Nuclear Information System (INIS)

Laflorencie, Nicolas; Rachel, Stephan

2014-01-01

Quantum critical chains are well-described and understood by virtue of conformal field theory. Still, the meaning of the real space entanglement spectrum—the eigenvalues of the reduced density matrix—of such systems remains elusive in general, even when there is an additional quantum number available such as the spin or particle number. In this paper, we explore in detail the properties and structure of the reduced density matrix of critical XXZ spin- (1/2) chains. We investigate the quantum/thermal correspondence between the reduced density matrix of a T = 0 pure quantum state and the thermal density matrix of an effective entanglement Hamiltonian. Using large scale DMRG and QMC simulations, we investigate the conformal structure of the spectra, the entanglement Hamiltonian, and temperature. We then introduce the notion of spin-resolved entanglement entropies, which display interesting scaling features. (paper)

Effect of Twisting and Stretching on Magneto Resistance and Spin Filtration in CNTs

Directory of Open Access Journals (Sweden)

Anil Kumar Singh

2017-08-01

Full Text Available Spin-dependent quantum transport properties in twisted carbon nanotube and stretched carbon nanotube are calculated using density functional theory (DFT and non-equilibrium green’s function (NEGF formulation. Twisting and stretching have no effect on spin transport in CNTs at low bias voltages. However, at high bias voltages the effects are significant. Stretching restricts any spin-up current in antiparallel configuration (APC, which results in higher magneto resistance (MR. Twisting allows spin-up current almost equivalent to the pristine CNT case, resulting in lower MR. High spin filtration is observed in PC and APC for pristine, stretched and twisted structures at all applied voltages. In APC, at low voltages spin filtration in stretched CNT is higher than in pristine and twisted ones, with pristine giving a higher spin filtration than twisted CNT.

Magnetic fields and density functional theory

Energy Technology Data Exchange (ETDEWEB)

Salsbury Jr., Freddie [Univ. of California, Berkeley, CA (United States)

1999-02-01

A major focus of this dissertation is the development of functionals for the magnetic susceptibility and the chemical shielding within the context of magnetic field density functional theory (BDFT). These functionals depend on the electron density in the absence of the field, which is unlike any other treatment of these responses. There have been several advances made within this theory. The first of which is the development of local density functionals for chemical shieldings and magnetic susceptibilities. There are the first such functionals ever proposed. These parameters have been studied by constructing functionals for the current density and then using the Biot-Savart equations to obtain the responses. In order to examine the advantages and disadvantages of the local functionals, they were tested numerically on some small molecules.

Magnetic fields and density functional theory

International Nuclear Information System (INIS)

Salsbury, Freddie Jr.

1999-01-01

A major focus of this dissertation is the development of functionals for the magnetic susceptibility and the chemical shielding within the context of magnetic field density functional theory (BDFT). These functionals depend on the electron density in the absence of the field, which is unlike any other treatment of these responses. There have been several advances made within this theory. The first of which is the development of local density functionals for chemical shieldings and magnetic susceptibilities. There are the first such functionals ever proposed. These parameters have been studied by constructing functionals for the current density and then using the Biot-Savart equations to obtain the responses. In order to examine the advantages and disadvantages of the local functionals, they were tested numerically on some small molecules

Quantum information aspects on bulk and nano interacting Fermi system: A spin-space density matrix approach

Energy Technology Data Exchange (ETDEWEB)

Afzali, R., E-mail: afzali@kntu.ac.ir [Department of Physics, K. N. Toosi University of Technology, Tehran, 15418 (Iran, Islamic Republic of); Ebrahimian, N., E-mail: n.ebrahimian@shahed.ac.ir [Department of Physics, Faculty of Basic Sciences, Shahed University, Tehran, 18155-159 (Iran, Islamic Republic of); Eghbalifar, B., E-mail: b.eghbali2011@yahoo.com [Department of Agricultural Management, Marvdasht Branch, Azad University, Marvdasht (Iran, Islamic Republic of)

2016-10-07

Highlights: • In contrast to a s-wave superconductor, the quantum correlation of the d-wave superconductor is sensitive to the change of the gap magnitude. • Quantum discord of the d-wave superconductor oscillates. • Quantum discord becomes zero at a characteristic length of the d-wave superconductor. • Quantum correlation strongly depends on the length of grain. Length of the superconductor lower, the quantum correlation length higher. • Quantum tripartite entanglement for a nano-scale d-wave superconductor is better than for a bulk d-wave superconductor. - Abstract: By approximating the energy gap, entering nano-size effect via gap fluctuation and calculating the Green's functions and the space-spin density matrix, the dependence of quantum correlation (entanglement, discord and tripartite entanglement) on the relative distance of two electron spins forming Cooper pairs, the energy gap and the length of bulk and nano interacting Fermi system (a nodal d-wave superconductor) is determined. In contrast to a s-wave superconductor, quantum correlation of the system is sensitive to the change of the gap magnitude and strongly depends on the length of the grain. Also, quantum discord oscillates. Furthermore, the entanglement length and the correlation length are investigated. Discord becomes zero at a characteristic length of the d-wave superconductor.

High spin effects in superdense matter

International Nuclear Information System (INIS)

Bowers, R.L.; Gleeson, A.M.; Pedigo, R.D.

1978-04-01

A model of relativistic interacting superdense matter with vector, scalar and symmetric second rank tensor exchange is developed. The Green's functions of the model are solved in the self consistent Hartree approximation. The contributions of the symmetric second rank tensor are emphasized. It is found that these high spin contributions effect the superdense matter at densities just beyond those predicted to occur in neutron star matter or nuclear collisions. The spin-two effects do produce an unusual asymptotic dependence, p = - 1 / 3 epsilon. This effect is examined in a simple model of the early universe

Density dependence of the nuclear energy-density functional

Science.gov (United States)

Papakonstantinou, Panagiota; Park, Tae-Sun; Lim, Yeunhwan; Hyun, Chang Ho

2018-01-01

Background: The explicit density dependence in the coupling coefficients entering the nonrelativistic nuclear energy-density functional (EDF) is understood to encode effects of three-nucleon forces and dynamical correlations. The necessity for the density-dependent coupling coefficients to assume the form of a preferably small fractional power of the density ρ is empirical and the power is often chosen arbitrarily. Consequently, precision-oriented parametrizations risk overfitting in the regime of saturation and extrapolations in dilute or dense matter may lose predictive power. Purpose: Beginning with the observation that the Fermi momentum kF, i.e., the cubic root of the density, is a key variable in the description of Fermi systems, we first wish to examine if a power hierarchy in a kF expansion can be inferred from the properties of homogeneous matter in a domain of densities, which is relevant for nuclear structure and neutron stars. For subsequent applications we want to determine a functional that is of good quality but not overtrained. Method: For the EDF, we fit systematically polynomial and other functions of ρ1 /3 to existing microscopic, variational calculations of the energy of symmetric and pure neutron matter (pseudodata) and analyze the behavior of the fits. We select a form and a set of parameters, which we found robust, and examine the parameters' naturalness and the quality of resulting extrapolations. Results: A statistical analysis confirms that low-order terms such as ρ1 /3 and ρ2 /3 are the most relevant ones in the nuclear EDF beyond lowest order. It also hints at a different power hierarchy for symmetric vs. pure neutron matter, supporting the need for more than one density-dependent term in nonrelativistic EDFs. The functional we propose easily accommodates known or adopted properties of nuclear matter near saturation. More importantly, upon extrapolation to dilute or asymmetric matter, it reproduces a range of existing microscopic

Theory of open quantum systems with bath of electrons and phonons and spins: many-dissipaton density matrixes approach.

Science.gov (United States)

Yan, YiJing

2014-02-07

This work establishes a strongly correlated system-and-bath dynamics theory, the many-dissipaton density operators formalism. It puts forward a quasi-particle picture for environmental influences. This picture unifies the physical descriptions and algebraic treatments on three distinct classes of quantum environments, electron bath, phonon bath, and two-level spin or exciton bath, as their participating in quantum dissipation processes. Dynamical variables for theoretical description are no longer just the reduced density matrix for system, but remarkably also those for quasi-particles of bath. The present theoretical formalism offers efficient and accurate means for the study of steady-state (nonequilibrium and equilibrium) and real-time dynamical properties of both systems and hybridizing environments. It further provides universal evaluations, exact in principle, on various correlation functions, including even those of environmental degrees of freedom in coupling with systems. Induced environmental dynamics could be reflected directly in experimentally measurable quantities, such as Fano resonances and quantum transport current shot noise statistics.

Correlation functions of the spin chains. Algebraic Bethe Ansatz approach

International Nuclear Information System (INIS)

Kitanine, N.

2007-09-01

Spin chains are the basic elements of integrable quantum models. These models have direct applications in condense matter theory, in statistical physics, in quantum optics, in field theory and even in string theory but they are also important because they enable us to solve, in an exact manner, non-perturbative phenomena that otherwise would stay unresolved. The method described in this work is based on the algebraic Bethe Ansatz. It is shown how this method can be used for the computation of null temperature correlation functions of the Heisenberg 1/2 spin chain. The important point of this approach is the solution of the inverse quantum problem given by the XXZ spin chain. This solution as well as a simple formulae for the scalar product of the Bethe states, have enabled us to get the most basic correlation functions under the form of multiple integrals. The formalism of multiple integrals open the way for asymptotic analysis for a few physical quantities like the probability of vacuum formation. It is worth noticing that this formalism can give exact results for two-point functions that are the most important correlation functions for applications. A relationship has been discovered between these multiple integrals and the sum of the form factors. The results have been extended to dynamical correlation functions. (A.C.)

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

Science.gov (United States)

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

2015-11-01

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

Spin-polarized transport through single-molecule magnet Mn6 complexes

KAUST Repository

Cremades, Eduard; Pemmaraju, C. D.; Sanvito, Stefano; Ruiz, Eliseo

2013-01-01

The coherent transport properties of a device, constructed by sandwiching a Mn6 single-molecule magnet between two gold surfaces, are studied theoretically by using the non-equilibrium Green's function approach combined with density functional theory. Two spin states of such Mn6 complexes are explored, namely the ferromagnetically coupled configuration of the six MnIII cations, leading to the S = 12 ground state, and the low S = 4 spin state. For voltages up to 1 volt the S = 12 ground state shows a current one order of magnitude larger than that of the S = 4 state. Furthermore this is almost completely spin-polarized, since the Mn6 frontier molecular orbitals for S = 12 belong to the same spin manifold. As such the high-anisotropy Mn6 molecule appears as a promising candidate for implementing, at the single molecular level, both spin-switches and low-temperature spin-valves. © 2013 The Royal Society of Chemistry.

Spin-polarized transport through single-molecule magnet Mn6 complexes

KAUST Repository

Cremades, Eduard

2013-01-01

The coherent transport properties of a device, constructed by sandwiching a Mn6 single-molecule magnet between two gold surfaces, are studied theoretically by using the non-equilibrium Green\\'s function approach combined with density functional theory. Two spin states of such Mn6 complexes are explored, namely the ferromagnetically coupled configuration of the six MnIII cations, leading to the S = 12 ground state, and the low S = 4 spin state. For voltages up to 1 volt the S = 12 ground state shows a current one order of magnitude larger than that of the S = 4 state. Furthermore this is almost completely spin-polarized, since the Mn6 frontier molecular orbitals for S = 12 belong to the same spin manifold. As such the high-anisotropy Mn6 molecule appears as a promising candidate for implementing, at the single molecular level, both spin-switches and low-temperature spin-valves. © 2013 The Royal Society of Chemistry.

Rational quantum integrable systems of DN type with polarized spin reversal operators

Directory of Open Access Journals (Sweden)

B. Basu-Mallick

2015-09-01

Full Text Available We study the spin Calogero model of DN type with polarized spin reversal operators, as well as its associated spin chain of Haldane–Shastry type, both in the antiferromagnetic and ferromagnetic cases. We compute the spectrum and the partition function of the former model in closed form, from which we derive an exact formula for the chain's partition function in terms of products of partition functions of Polychronakos–Frahm spin chains of type A. Using a recursion relation for the latter partition functions that we derive in the paper, we are able to numerically evaluate the partition function, and thus the spectrum, of the DN-type spin chain for relatively high values of the number of spins N. We analyze several global properties of the chain's spectrum, such as the asymptotic level density, the distribution of consecutive spacings of the unfolded spectrum, and the average degeneracy. In particular, our results suggest that this chain is invariant under a suitable Yangian group, and that its spectrum coincides with that of a Yangian-invariant vertex model with linear energy function and dispersion relation.

Spin transport in nanowires

OpenAIRE

Pramanik, S.; bandyopadhyay, S.; Cahay, M.

2003-01-01

We study high-field spin transport of electrons in a quasi one-dimensional channel of a $GaAs$ gate controlled spin interferometer (SPINFET) using a semiclassical formalism (spin density matrix evolution coupled with Boltzmann transport equation). Spin dephasing (or depolarization) is predominantly caused by D'yakonov-Perel' relaxation associated with momentum dependent spin orbit coupling effects that arise due to bulk inversion asymmetry (Dresselhaus spin orbit coupling) and structural inve...

Linear interpolation method in ensemble Kohn-Sham and range-separated density-functional approximations for excited states

DEFF Research Database (Denmark)

Senjean, Bruno; Knecht, Stefan; Jensen, Hans Jørgen Aa

2015-01-01

Gross-Oliveira-Kohn density-functional theory (GOK-DFT) for ensembles is, in principle, very attractive but has been hard to use in practice. A practical model based on GOK-DFT for the calculation of electronic excitation energies is discussed. The model relies on two modifications of GOK-DFT: use...... promising results have been obtained for both single (including charge transfer) and double excitations with spin-independent short-range local and semilocal functionals. Even at the Kohn-Sham ensemble DFT level, which is recovered when the range-separation parameter is set to 0, LIM performs better than...

The spin-dependent structure function g1 of the deuteron

International Nuclear Information System (INIS)

Bueltmann, S.

1996-01-01

Results on the spin-dependent structure function g 1 d of the deuteron measured by the Spin Muon Collaboration at CERN are presented. They are based on deep-inelastic scattering of 190 GeV polarized muons off a polarized deuteron target in the kinematic range of 0.003 ≤ x Bj ≤ 0.7 and 1 GeV 2 ≤ Q 2 ≤ 60 GeV 2 . The structure function is found to be negative for small values of x Bj , while the proton structure function g 1 p measured earlier by the SMC is positive over the whole x Bj -range. The Bjorken sum rule is in good agreement with the first moments of the structure functions, while the Ellis-Jaffe sum rule is violated by more than three standard deviations for the deuteron measurement. (author)

Density-functional theory for internal magnetic fields

Science.gov (United States)

Tellgren, Erik I.

2018-01-01

A density-functional theory is developed based on the Maxwell-Schrödinger equation with an internal magnetic field in addition to the external electromagnetic potentials. The basic variables of this theory are the electron density and the total magnetic field, which can equivalently be represented as a physical current density. Hence, the theory can be regarded as a physical current density-functional theory and an alternative to the paramagnetic current density-functional theory due to Vignale and Rasolt. The energy functional has strong enough convexity properties to allow a formulation that generalizes Lieb's convex analysis formulation of standard density-functional theory. Several variational principles as well as a Hohenberg-Kohn-like mapping between potentials and ground-state densities follow from the underlying convex structure. Moreover, the energy functional can be regarded as the result of a standard approximation technique (Moreau-Yosida regularization) applied to the conventional Schrödinger ground-state energy, which imposes limits on the maximum curvature of the energy (with respect to the magnetic field) and enables construction of a (Fréchet) differentiable universal density functional.

Self-consistent DFT +U method for real-space time-dependent density functional theory calculations

Science.gov (United States)

Tancogne-Dejean, Nicolas; Oliveira, Micael J. T.; Rubio, Angel

2017-12-01

We implemented various DFT+U schemes, including the Agapito, Curtarolo, and Buongiorno Nardelli functional (ACBN0) self-consistent density-functional version of the DFT +U method [Phys. Rev. X 5, 011006 (2015), 10.1103/PhysRevX.5.011006] within the massively parallel real-space time-dependent density functional theory (TDDFT) code octopus. We further extended the method to the case of the calculation of response functions with real-time TDDFT+U and to the description of noncollinear spin systems. The implementation is tested by investigating the ground-state and optical properties of various transition-metal oxides, bulk topological insulators, and molecules. Our results are found to be in good agreement with previously published results for both the electronic band structure and structural properties. The self-consistent calculated values of U and J are also in good agreement with the values commonly used in the literature. We found that the time-dependent extension of the self-consistent DFT+U method yields improved optical properties when compared to the empirical TDDFT+U scheme. This work thus opens a different theoretical framework to address the nonequilibrium properties of correlated systems.

Density-density functionals and effective potentials in many-body electronic structure calculations

International Nuclear Information System (INIS)

Reboredo, Fernando A.; Kent, Paul R.

2008-01-01

We demonstrate the existence of different density-density functionals designed to retain selected properties of the many-body ground state in a non-interacting solution starting from the standard density functional theory ground state. We focus on diffusion quantum Monte Carlo applications that require trial wave functions with optimal Fermion nodes. The theory is extensible and can be used to understand current practices in several electronic structure methods within a generalized density functional framework. The theory justifies and stimulates the search of optimal empirical density functionals and effective potentials for accurate calculations of the properties of real materials, but also cautions on the limits of their applicability. The concepts are tested and validated with a near-analytic model.

Spin current and spin transfer torque in ferromagnet/superconductor spin valves

Science.gov (United States)

Moen, Evan; Valls, Oriol T.

2018-05-01

Using fully self-consistent methods, we study spin transport in fabricable spin valve systems consisting of two magnetic layers, a superconducting layer, and a spacer normal layer between the ferromagnets. Our methods ensure that the proper relations between spin current gradients and spin transfer torques are satisfied. We present results as a function of geometrical parameters, interfacial barrier values, misalignment angle between the ferromagnets, and bias voltage. Our main results are for the spin current and spin accumulation as functions of position within the spin valve structure. We see precession of the spin current about the exchange fields within the ferromagnets, and penetration of the spin current into the superconductor for biases greater than the critical bias, defined in the text. The spin accumulation exhibits oscillating behavior in the normal metal, with a strong dependence on the physical parameters both as to the structure and formation of the peaks. We also study the bias dependence of the spatially averaged spin transfer torque and spin accumulation. We examine the critical-bias effect of these quantities, and their dependence on the physical parameters. Our results are predictive of the outcome of future experiments, as they take into account imperfect interfaces and a realistic geometry.

Tunable spin-tunnel contacts to silicon using low-work-function ferromagnets

Science.gov (United States)

Min, Byoung-Chul; Motohashi, Kazunari; Lodder, Cock; Jansen, Ron

2006-10-01

Magnetic tunnel junctions have become ubiquitous components appearing in magnetic random-access memory, read heads of magnetic disk drives and semiconductor-based spin devices. Inserting a tunnel barrier has been key to achieving spin injection from ferromagnetic (FM) metals into GaAs, but spin injection into Si has remained elusive. We show that Schottky barrier formation leads to a huge conductivity mismatch of the FM tunnel contact and Si, which cannot be solved by the well-known method of adjusting the tunnel barrier thickness. We present a radically different approach for spin-tunnelling resistance control using low-work-function ferromagnets, inserted at the FM/tunnel barrier interface. We demonstrate that in this way the resistance-area (RA) product of FM/Al2O3/Si contacts can be tuned over eight orders of magnitude, while simultaneously maintaining a reasonable tunnel spin polarization. This raises prospects for Si-based spintronics and presents a new category of ferromagnetic materials for spin-tunnel contacts in low-RA-product applications.

Correlation function of four spins in the percolation model

Directory of Open Access Journals (Sweden)

Vladimir S. Dotsenko

2016-10-01

It is known that the four-point functions define the actual fusion rules of a particular model. In this respect, we find that fusion of two spins, of dimension Δσ=596, produce a new channel, in the 4-point function, which is due to the operator with dimension Δ=5/8.

Spin-filtering and giant magnetoresistance effects in polyacetylene-based molecular devices

Science.gov (United States)

Chen, Tong; Yan, Shenlang; Xu, Liang; Liu, Desheng; Li, Quan; Wang, Lingling; Long, Mengqiu

2017-07-01

Using the non-equilibrium Green's function formalism in combination with density functional theory, we performed ab initio calculations of spin-dependent electron transport in molecular devices consisting of a polyacetylene (CnHn+1) chain vertically attached to a carbon chain sandwiched between two semi-infinite zigzag-edged graphene nanoribbon electrodes. Spin-charge transport in the device could be modulated to different magnetic configurations by an external magnetic field. The results showed that single spin conduction could be obtained. Specifically, the proposed CnHn+1 devices exhibited several interesting effects, including (dual) spin filtering, spin negative differential resistance, odd-even oscillation, and magnetoresistance (MR). Marked spin polarization with a filtering efficiency of up to 100% over a large bias range was found, and the highest MR ratio for the CnHn+1 junctions reached 4.6 × 104. In addition, the physical mechanisms for these phenomena were also revealed.

Quantum correlations in a system of nuclear s = 1/2 spins in a strong magnetic field

International Nuclear Information System (INIS)

Fel’dman, E B; Kuznetsova, E I; Yurishchev, M A

2012-01-01

Entanglement and quantum discord for a pair of nuclear spins s = 1/2 in a nanopore filled with a gas of spin-carrying molecules (atoms) are studied. The correlation functions describing dynamics of dipolar-coupled spins in a nanopore are found. The dependence of spin-pair entanglement on the temperature and the number of spins is obtained from the reduced density matrix, which is centrosymmetric (CS). An analytic expression for the concurrence is obtained for an arbitrary CS density matrix. It is shown that the quantum discord as a measure of quantum correlations attains a significant value at low temperatures. It is also shown that the discord in the considered model has ‘flickering’ character and disappears periodically in the course of time evolution of the system. The geometric discord is studied for arbitrary 4 × 4 CS density matrices. (paper)

The next 16 higher spin currents and three-point functions in the large N = 4 holography

Energy Technology Data Exchange (ETDEWEB)

Ahn, Changhyun; Kim, Dong-gyu; Kim, Man Hea [Kyungpook National University, Department of Physics, Taegu (Korea, Republic of)

2017-08-15

By using the known operator product expansions (OPEs) between the lowest 16 higher spin currents of spins (1, (3)/(2), (3)/(2), (3)/(2), (3)/(2), 2,2,2,2,2,2, (5)/(2), (5)/(2), (5)/(2), (5)/(2), 3) in an extension of the large N = 4 linear superconformal algebra, one determines the OPEs between the lowest 16 higher spin currents in an extension of the large N = 4 nonlinear superconformal algebra for generic N and k. The Wolf space coset contains the group G = SU(N + 2) and the affine Kac-Moody spin 1 current has the level k. The next 16 higher spin currents of spins (2, (5)/(2), (5)/(2), (5)/(2), (5)/(2), 3,3,3,3,3,3, (7)/(2), (7)/(2), (7)/(2), (7)/(2), 4) arise in the above OPEs. The most general lowest higher spin 2 current in this multiplet can be determined in terms of affine Kac-Moody spin (1)/(2), 1 currents. By careful analysis of the zero mode (higher spin) eigenvalue equations, the three-point functions of bosonic higher spin 2, 3, 4 currents with two scalars are obtained for finite N and k. Furthermore, we also analyze the three-point functions of bosonic higher spin 2, 3, 4 currents in the extension of the large N = 4 linear superconformal algebra. It turns out that the three-point functions of higher spin 2, 3 currents in the two cases are equal to each other at finite N and k. Under the large (N, k) 't Hooft limit, the two descriptions for the three-point functions of higher spin 4 current coincide with each other. The higher spin extension of SO(4) Knizhnik Bershadsky algebra is described. (orig.)

Spin polarization of graphene and h -BN on Co(0001) and Ni(111) observed by spin-polarized surface positronium spectroscopy

Science.gov (United States)

Miyashita, A.; Maekawa, M.; Wada, K.; Kawasuso, A.; Watanabe, T.; Entani, S.; Sakai, S.

2018-05-01

In spin-polarized surface positronium annihilation measurements, the spin polarizations of graphene and h -BN on Co(0001) were higher than those on Ni(111), while no significant differences were seen between graphene and h -BN on the same metal. The obtained spin polarizations agreed with those expected from first-principles calculations considering the positron wave function and the electron density of states from the first surface layer to the vacuum region. The higher spin polarizations of graphene and h -BN on Co(0001) as compared to Ni(111) simply reflect the spin polarizations of these metals. The comparable spin polarizations of graphene and h -BN on the same metal are attributed to the creation of similar electronic states due to the strong influence of the metals: the Dirac cone of graphene and the band gap of h -BN disappear as a consequence of d -π hybridization.

Measuring spin-dependent structure functions at CEBAF

International Nuclear Information System (INIS)

Schaefer, A.

1994-01-01

The author analyses whether CEBAF with a 10 GeV beam could contribute significantly to the understanding of spin-dependent deep-inelastic scattering as well as semi-inclusive reactions. The main advantage of CEBAF is the much better attainable statistics, its great disadvantage its comparably low energy, which limits the accessible x-range to about 0.15 to 0.7. Within these constraints CEBAF could provide (1) high precision data which would be very valuable to understand the Q 2 dependence of the spin-dependent structure functions g 1 (x) and G 2 (x) and (2) the by far most precise determination of the third moments of g 1 (x) and g 2 (x) the latter of which the author argues to be related to a fundamental property of the nucleon

Excited-state density functional theory

International Nuclear Information System (INIS)

Harbola, Manoj K; Hemanadhan, M; Shamim, Md; Samal, P

2012-01-01

Starting with a brief introduction to excited-state density functional theory, we present our method of constructing modified local density approximated (MLDA) energy functionals for the excited states. We show that these functionals give accurate results for kinetic energy and exchange energy compared to the ground state LDA functionals. Further, with the inclusion of GGA correction, highly accurate total energies for excited states are obtained. We conclude with a brief discussion on the further direction of research that include the construction of correlation energy functional and exchange potential for excited states.

Spin resolved electronic transport through N@C20 fullerene molecule between Au electrodes: A first principles study

Science.gov (United States)

Caliskan, Serkan

2018-05-01

Using first principles study, through Density Functional Theory combined with Non Equilibrium Green's Function Formalism, electronic properties of endohedral N@C20 fullerene molecule joining Au electrodes (Au-N@C20) was addressed in the presence of spin property. The electronic transport behavior across the Au-N@C20 molecular junction was investigated by spin resolved transmission, density of states, molecular orbitals, differential conductance and current-voltage (I-V) characteristics. Spin asymmetric variation was clearly observed in the results due to single N atom encapsulated in the C20 fullerene cage, where the N atom played an essential role in the electronic behavior of Au-N@C20. This N@C20 based molecular bridge, exhibiting a spin dependent I-V variation, revealed a metallic behavior within the bias range from -1 V to 1 V. The induced magnetic moment, spin polarization and other relevant quantities associated with the spin resolved transport were elucidated.

Microscopic calculation of level densities: the shell model Monte Carlo approach

International Nuclear Information System (INIS)

Alhassid, Yoram

2012-01-01

The shell model Monte Carlo (SMMC) approach provides a powerful technique for the microscopic calculation of level densities in model spaces that are many orders of magnitude larger than those that can be treated by conventional methods. We discuss a number of developments: (i) Spin distribution. We used a spin projection method to calculate the exact spin distribution of energy levels as a function of excitation energy. In even-even nuclei we find an odd-even staggering effect (in spin). Our results were confirmed in recent analysis of experimental data. (ii) Heavy nuclei. The SMMC approach was extended to heavy nuclei. We have studied the crossover between vibrational and rotational collectivity in families of samarium and neodymium isotopes in model spaces of dimension approx. 10 29 . We find good agreement with experimental results for both state densities and 2 > (where J is the total spin). (iii) Collective enhancement factors. We have calculated microscopically the vibrational and rotational enhancement factors of level densities versus excitation energy. We find that the decay of these enhancement factors in heavy nuclei is correlated with the pairing and shape phase transitions. (iv) Odd-even and odd-odd nuclei. The projection on an odd number of particles leads to a sign problem in SMMC. We discuss a novel method to calculate state densities in odd-even and odd-odd nuclei despite the sign problem. (v) State densities versus level densities. The SMMC approach has been used extensively to calculate state densities. However, experiments often measure level densities (where levels are counted without including their spin degeneracies.) A spin projection method enables us to also calculate level densities in SMMC. We have calculated the SMMC level density of 162 Dy and found it to agree well with experiments

Spin polarized electronic states and spin textures at the surface of oxygen-deficient SrTiO3

Science.gov (United States)

Jeschke, Harald O.; Altmeyer, Michaela; Rozenberg, Marcelo; Gabay, Marc; Valenti, Roser

We investigate the electronic structure and spin texture at the (001) surface of SrTiO3 in the presence of oxygen vacancies by means of ab initio density functional theory (DFT) calculations of slabs. Relativistic non-magnetic DFT calculations exhibit Rashba-like spin winding with a characteristic energy scale ~ 10 meV. However, when surface magnetism on the Ti ions is included, bands become spin-split with an energy difference ~ 100 meV at the Γ point. This energy scale is comparable to the observations in SARPES experiments performed on the two-dimensional electronic states confined near the (001) surface of SrTiO3. We find the spin polarized state to be the ground state of the system, and while magnetism tends to suppress the effects of the relativistic Rashba interaction, signatures of it are still clearly visible in terms of complex spin textures. We gratefully acknowledge financial support from the Deutsche Forschungsgemeinschaft through grants SFB/TR 49 and FOR 1346.

Nuclear spin-spin coupling in a van der Waals-bonded system: xenon dimer.

Science.gov (United States)

Vaara, Juha; Hanni, Matti; Jokisaari, Jukka

2013-03-14

Nuclear spin-spin coupling over van der Waals bond has recently been observed via the frequency shift of solute protons in a solution containing optically hyperpolarized (129)Xe nuclei. We carry out a first-principles computational study of the prototypic van der Waals-bonded xenon dimer, where the spin-spin coupling between two magnetically non-equivalent isotopes, J((129)Xe - (131)Xe), is observable. We use relativistic theory at the four-component Dirac-Hartree-Fock and Dirac-density-functional theory levels using novel completeness-optimized Gaussian basis sets and choosing the functional based on a comparison with correlated ab initio methods at the nonrelativistic level. J-coupling curves are provided at different levels of theory as functions of the internuclear distance in the xenon dimer, demonstrating cross-coupling effects between relativity and electron correlation for this property. Calculations on small Xe clusters are used to estimate the importance of many-atom effects on J((129)Xe - (131)Xe). Possibilities of observing J((129)Xe - (131)Xe) in liquid xenon are critically examined, based on molecular dynamics simulation. A simplistic spherical model is set up for the xenon dimer confined in a cavity, such as in microporous materials. It is shown that the on the average shorter internuclear distance enforced by the confinement increases the magnitude of the coupling as compared to the bulk liquid case, rendering J((129)Xe - (131)Xe) in a cavity a feasible target for experimental investigation.

Partition functions with spin in AdS2 via quasinormal mode methods

International Nuclear Information System (INIS)

Keeler, Cynthia; Lisbão, Pedro; Ng, Gim Seng

2016-01-01

We extend the results of http://dx.doi.org/10.1007/JHEP06(2014)099, computing one loop partition functions for massive fields with spin half in AdS 2 using the quasinormal mode method proposed by Denef, Hartnoll, and Sachdev http://dx.doi.org/10.1088/0264-9381/27/12/125001. We find the finite representations of SO(2,1) for spin zero and spin half, consisting of a highest weight state |h〉 and descendants with non-unitary values of h. These finite representations capture the poles and zeroes of the one loop determinants. Together with the asymptotic behavior of the partition functions (which can be easily computed using a large mass heat kernel expansion), these are sufficient to determine the full answer for the one loop determinants. We also discuss extensions to higher dimensional AdS 2n and higher spins.

Finite-temperature coupled-cluster, many-body perturbation, and restricted and unrestricted Hartree-Fock study on one-dimensional solids: Luttinger liquids, Peierls transitions, and spin- and charge-density waves.

Science.gov (United States)

Hermes, Matthew R; Hirata, So

2015-09-14

One-dimensional (1D) solids exhibit a number of striking electronic structures including charge-density wave (CDW) and spin-density wave (SDW). Also, the Peierls theorem states that at zero temperature, a 1D system predicted by simple band theory to be a metal will spontaneously dimerize and open a finite fundamental bandgap, while at higher temperatures, it will assume the equidistant geometry with zero bandgap (a Peierls transition). We computationally study these unique electronic structures and transition in polyyne and all-trans polyacetylene using finite-temperature generalizations of ab initio spin-unrestricted Hartree-Fock (UHF) and spin-restricted coupled-cluster doubles (CCD) theories, extending upon previous work [He et al., J. Chem. Phys. 140, 024702 (2014)] that is based on spin-restricted Hartree-Fock (RHF) and second-order many-body perturbation (MP2) theories. Unlike RHF, UHF can predict SDW as well as CDW and metallic states, and unlike MP2, CCD does not diverge even if the underlying RHF reference wave function is metallic. UHF predicts a gapped SDW state with no dimerization at low temperatures, which gradually becomes metallic as the temperature is raised. CCD, meanwhile, confirms that electron correlation lowers the Peierls transition temperature. Furthermore, we show that the results from all theories for both polymers are subject to a unified interpretation in terms of the UHF solutions to the Hubbard-Peierls model using different values of the electron-electron interaction strength, U/t, in its Hamiltonian. The CCD wave function is shown to encompass the form of the exact solution of the Tomonaga-Luttinger model and is thus expected to describe accurately the electronic structure of Luttinger liquids.

Unraveling multi-spin effects in rotational resonance nuclear magnetic resonance using effective reduced density matrix theory

International Nuclear Information System (INIS)

SivaRanjan, Uppala; Ramachandran, Ramesh

2014-01-01

A quantum-mechanical model integrating the concepts of reduced density matrix and effective Hamiltonians is proposed to explain the multi-spin effects observed in rotational resonance (R 2 ) nuclear magnetic resonance (NMR) experiments. Employing this approach, the spin system of interest is described in a reduced subspace inclusive of its coupling to the surroundings. Through suitable model systems, the utility of our theory is demonstrated and verified with simulations emerging from both analytic and numerical methods. The analytic results presented in this article provide an accurate description/interpretation of R 2 experimental results and could serve as a test-bed for distinguishing coherent/incoherent effects in solid-state NMR

Unraveling multi-spin effects in rotational resonance nuclear magnetic resonance using effective reduced density matrix theory

Energy Technology Data Exchange (ETDEWEB)

SivaRanjan, Uppala; Ramachandran, Ramesh, E-mail: rramesh@iisermohali.ac.in [Department of Chemical Sciences, Indian Institute of Science Education and Research (IISER) Mohali, Sector 81, Manauli, P.O. Box-140306, Mohali, Punjab (India)

2014-02-07

A quantum-mechanical model integrating the concepts of reduced density matrix and effective Hamiltonians is proposed to explain the multi-spin effects observed in rotational resonance (R{sup 2}) nuclear magnetic resonance (NMR) experiments. Employing this approach, the spin system of interest is described in a reduced subspace inclusive of its coupling to the surroundings. Through suitable model systems, the utility of our theory is demonstrated and verified with simulations emerging from both analytic and numerical methods. The analytic results presented in this article provide an accurate description/interpretation of R{sup 2} experimental results and could serve as a test-bed for distinguishing coherent/incoherent effects in solid-state NMR.

Self-consistent electronic structure of spin-polarized dilute magnetic semiconductor quantum wells

International Nuclear Information System (INIS)

Hong, S. P.; Yi, K. S.; Quinn, J. J.

2000-01-01

The electronic properties of spin-symmetry-broken dilute magnetic semiconductor quantum wells are investigated self-consistently at zero temperature. The spin-split subband structure and carrier concentration of modulation-doped quantum wells are examined in the presence of a strong magnetic field. The effects of exchange and correlations of electrons are included in a local-spin-density-functional approximation. We demonstrate that exchange correlation of electrons decreases the spin-split subband energy but enhances the carrier density in a spin-polarized quantum well. We also observe that as the magnetic field increases, the concentration of spin-down (majority) electrons increases but that of spin-up (minority) electrons decreases. The effect of orbital quantization on the in-plane motion of electrons is also examined and shows a sawtoothlike variation in subband electron concentrations as the magnetic-field intensity increases. The latter variation is attributed to the presence of ionized donors acting as the electron reservoir, which is partially responsible for the formation of the integer quantum Hall plateaus. (c) 2000 The American Physical Society

Precision measurement of the neutron spin dependent structure functions

International Nuclear Information System (INIS)

Kolomensky, Y.G.

1997-02-01

In experiment E154 at the Stanford Linear Accelerator Center the spin dependent structure function g 1 n (x, Q 2 ) of the neutron was measured by scattering longitudinally polarized 48.3 GeV electrons off a longitudinally polarized 3 He target. The high beam energy allowed the author to extend the kinematic coverage compared to the previous SLAC experiments to 0.014 ≤ x ≤ 0.7 with an average Q 2 of 5 GeV 2 . The author reports the integral of the spin dependent structure function in the measured range to be ∫ 0.014 0.7 dx g 1 n (x, 5 GeV 2 ) = -0.036 ± 0.004(stat.) ± 0.005(syst.). The author observes relatively large values of g 1 n at low x that call into question the reliability of data extrapolation to x → 0. Such divergent behavior disagrees with predictions of the conventional Regge theory, but is qualitatively explained by perturbative QCD. The author performs a Next-to-Leading Order perturbative QCD analysis of the world data on the nucleon spin dependent structure functions g 1 p and g 1 n paying careful attention to the experimental and theoretical uncertainties. Using the parameterizations of the helicity-dependent parton distributions obtained in the analysis, the author evolves the data to Q 2 = 5 GeV 2 , determines the first moments of the polarized structure functions of the proton and neutron, and finds agreement with the Bjorken sum rule

Spectral function from Reduced Density Matrix Functional Theory

Science.gov (United States)

Romaniello, Pina; di Sabatino, Stefano; Berger, Jan A.; Reining, Lucia

2015-03-01

In this work we focus on the calculation of the spectral function, which determines, for example, photoemission spectra, from reduced density matrix functional theory. Starting from its definition in terms of the one-body Green's function we derive an expression for the spectral function that depends on the natural occupation numbers and on an effective energy which accounts for all the charged excitations. This effective energy depends on the two-body as well as higher-order density matrices. Various approximations to this expression are explored by using the exactly solvable Hubbard chains.

Ground-state densities from the Rayleigh-Ritz variation principle and from density-functional theory.

Science.gov (United States)

Kvaal, Simen; Helgaker, Trygve

2015-11-14

The relationship between the densities of ground-state wave functions (i.e., the minimizers of the Rayleigh-Ritz variation principle) and the ground-state densities in density-functional theory (i.e., the minimizers of the Hohenberg-Kohn variation principle) is studied within the framework of convex conjugation, in a generic setting covering molecular systems, solid-state systems, and more. Having introduced admissible density functionals as functionals that produce the exact ground-state energy for a given external potential by minimizing over densities in the Hohenberg-Kohn variation principle, necessary and sufficient conditions on such functionals are established to ensure that the Rayleigh-Ritz ground-state densities and the Hohenberg-Kohn ground-state densities are identical. We apply the results to molecular systems in the Born-Oppenheimer approximation. For any given potential v ∈ L(3/2)(ℝ(3)) + L(∞)(ℝ(3)), we establish a one-to-one correspondence between the mixed ground-state densities of the Rayleigh-Ritz variation principle and the mixed ground-state densities of the Hohenberg-Kohn variation principle when the Lieb density-matrix constrained-search universal density functional is taken as the admissible functional. A similar one-to-one correspondence is established between the pure ground-state densities of the Rayleigh-Ritz variation principle and the pure ground-state densities obtained using the Hohenberg-Kohn variation principle with the Levy-Lieb pure-state constrained-search functional. In other words, all physical ground-state densities (pure or mixed) are recovered with these functionals and no false densities (i.e., minimizing densities that are not physical) exist. The importance of topology (i.e., choice of Banach space of densities and potentials) is emphasized and illustrated. The relevance of these results for current-density-functional theory is examined.

Control phase shift of spin-wave by spin-polarized current and its application in logic gates

International Nuclear Information System (INIS)

Chen, Xiangxu; Wang, Qi; Liao, Yulong; Tang, Xiaoli; Zhang, Huaiwu; Zhong, Zhiyong

2015-01-01

We proposed a new ways to control the phase shift of propagating spin waves by applying a local spin-polarized current on ferromagnetic stripe. Micromagnetic simulation showed that a phase shift of about π can be obtained by designing appropriate width and number of pinned magnetic layers. The ways can be adopted in a Mach-Zehnder-type interferometer structure to fulfill logic NOT gates based on spin waves. - Highlights: • Spin-wave phase shift can be controlled by a local spin-polarized current. • Spin-wave phase shift increased with the increasing of current density. • Spin-wave phase shift can reach about 0.3π at a particular current density. • The ways can be used in a Mach-Zehnder-type interferometer to fulfill logic gates

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

Energy Technology Data Exchange (ETDEWEB)

Farberovich, Oleg V. [School of Physics and Astronomy, Beverly and Raymond Sackler Faculty of Exact Sciences, Tel Aviv University, Tel Aviv 69978 (Israel); Research Center for Nanoscale Structure of Matter, Southern Federal University, Zorge 5, 344090 Rostov-on-Don (Russian Federation); Voronezh State University, Voronezh 394000 (Russian Federation); Mazalova, Victoria L., E-mail: mazalova@sfedu.ru [Research Center for Nanoscale Structure of Matter, Southern Federal University, Zorge 5, 344090 Rostov-on-Don (Russian Federation); Soldatov, Alexander V. [Research Center for Nanoscale Structure of Matter, Southern Federal University, Zorge 5, 344090 Rostov-on-Don (Russian Federation)

2015-11-15

We present here the quantum model of a Ni solid-state electron spin qubit on a silicon surface with the use of a density-functional scheme for the calculation of the exchange integrals in the non-collinear spin configurations in the generalized spin Hamiltonian (GSH) with the anisotropic exchange coupling parameters linking the nickel ions with a silicon substrate. In this model the interaction of a spin qubit with substrate is considered in GSH at the calculation of exchange integrals J{sub ij} of the nanosystem Ni{sub 7}–Si in the one-electron approach taking into account chemical bonds of all Si-atoms of a substrate (environment) with atoms of the Ni{sub 7}-cluster. The energy pattern was found from the effective GSH Hamiltonian acting in the restricted spin space of the Ni ions by the application of the irreducible tensor operators (ITO) technique. In this paper we offer the model of the quantum solid-state N-spin qubit based on the studying of the spin structure and the spin-dynamics simulations of the 3d-metal Ni clusters on the silicon surface. The solution of the problem of the entanglement between spin states in the N-spin systems is becoming more interesting when considering clusters or molecules with a spectral gap in their density of states. For quantifying the distribution of the entanglement between the individual spin eigenvalues (modes) in the spin structure of the N-spin system we use the density of entanglement (DOE). In this study we have developed and used the advanced high-precision numerical techniques to accurately assess the details of the decoherence process governing the dynamics of the N-spin qubits interacting with a silicon surface. We have studied the Rabi oscillations to evaluate the N-spin qubits system as a function of the time and the magnetic field. We have observed the stabilized Rabi oscillations and have stabilized the quantum dynamical qubit state and Rabi driving after a fixed time (0.327 μs). The comparison of the energy

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

International Nuclear Information System (INIS)

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

2015-01-01

We present here the quantum model of a Ni solid-state electron spin qubit on a silicon surface with the use of a density-functional scheme for the calculation of the exchange integrals in the non-collinear spin configurations in the generalized spin Hamiltonian (GSH) with the anisotropic exchange coupling parameters linking the nickel ions with a silicon substrate. In this model the interaction of a spin qubit with substrate is considered in GSH at the calculation of exchange integrals J ij of the nanosystem Ni 7 –Si in the one-electron approach taking into account chemical bonds of all Si-atoms of a substrate (environment) with atoms of the Ni 7 -cluster. The energy pattern was found from the effective GSH Hamiltonian acting in the restricted spin space of the Ni ions by the application of the irreducible tensor operators (ITO) technique. In this paper we offer the model of the quantum solid-state N-spin qubit based on the studying of the spin structure and the spin-dynamics simulations of the 3d-metal Ni clusters on the silicon surface. The solution of the problem of the entanglement between spin states in the N-spin systems is becoming more interesting when considering clusters or molecules with a spectral gap in their density of states. For quantifying the distribution of the entanglement between the individual spin eigenvalues (modes) in the spin structure of the N-spin system we use the density of entanglement (DOE). In this study we have developed and used the advanced high-precision numerical techniques to accurately assess the details of the decoherence process governing the dynamics of the N-spin qubits interacting with a silicon surface. We have studied the Rabi oscillations to evaluate the N-spin qubits system as a function of the time and the magnetic field. We have observed the stabilized Rabi oscillations and have stabilized the quantum dynamical qubit state and Rabi driving after a fixed time (0.327 μs). The comparison of the energy pattern with

Measuring spin-dependent structure functions at CEBAF

Energy Technology Data Exchange (ETDEWEB)

Schaefer, A. [Universitaet Frankfurt (Germany)

1994-04-01

The author analyses whether CEBAF with a 10 GeV beam could contribute significantly to the understanding of spin-dependent deep-inelastic scattering as well as semi-inclusive reactions. The main advantage of CEBAF is the much better attainable statistics, its great disadvantage its comparably low energy, which limits the accessible x-range to about 0.15 to 0.7. Within these constraints CEBAF could provide (1) high precision data which would be very valuable to understand the Q{sup 2} dependence of the spin-dependent structure functions g{sub 1}(x) and G{sub 2}(x) and (2) the by far most precise determination of the third moments of g{sub 1}(x) and g{sub 2}(x) the latter of which the author argues to be related to a fundamental property of the nucleon.

Electrical detection of spin current and spin relaxation in nonmagnetic semiconductors

International Nuclear Information System (INIS)

Miah, M Idrish

2008-01-01

We report an electrical method for the detection of spin current and spin relaxation in nonmagnetic semiconductors. Optically polarized spins are dragged by an electric field in GaAs. We use the anomalous Hall effect for the detection of spin current and spin relaxation. It is found that the effect depends on the electric field and doping density as well as on temperature, but not on the excitation power. A calculation for the effect is performed using the measured spin polarization by a pump-probe experiment. The results are also discussed in comparison with a quantitative evaluation of the spin lifetimes of the photogenerated electrons under drift in GaAs

Electrical detection of spin current and spin relaxation in nonmagnetic semiconductors

Energy Technology Data Exchange (ETDEWEB)

Miah, M Idrish [Nanoscale Science and Technology Centre and School of Biomolecular and Physical Sciences, Griffith University, Nathan, Brisbane, QLD 4111 (Australia); Department of Physics, University of Chittagong, Chittagong 4331 (Bangladesh)], E-mail: m.miah@griffith.edu.au

2008-09-21

We report an electrical method for the detection of spin current and spin relaxation in nonmagnetic semiconductors. Optically polarized spins are dragged by an electric field in GaAs. We use the anomalous Hall effect for the detection of spin current and spin relaxation. It is found that the effect depends on the electric field and doping density as well as on temperature, but not on the excitation power. A calculation for the effect is performed using the measured spin polarization by a pump-probe experiment. The results are also discussed in comparison with a quantitative evaluation of the spin lifetimes of the photogenerated electrons under drift in GaAs.

Spontaneous spin polarization and charge localization in metal nanowires: the role of a geometric constriction

Energy Technology Data Exchange (ETDEWEB)

Cortes-Huerto, R; Ballone, P [Atomistic Simulation Centre, Queen' s University Belfast, Belfast BT7 1NN (United Kingdom)

2010-07-28

An idealized jellium model of conducting nanowires with a geometric constriction is investigated by density functional theory (DFT) in the local spin density (LSD) approximation. The results reveal a fascinating variety of spin and charge patterns arising in wires of sufficiently low (r{sub s} {>=} 15) average electron density, pinned at the indentation by an apparent attractive interaction with the constriction. The spin-resolved frequency-dependent conductivity shows a marked asymmetry in the two spin channels, reflecting the spontaneous spin polarization around the wire neck. The relevance of the computational results is discussed in relation to the so-called 0.7 anomaly found by experiments in the low-frequency conductivity of nanowires at near-breaking conditions (see 2008 J. Phys.: Condens Matter 20, special issue on the 0.7 anomaly). Although our mean-field approach cannot account for the intrinsic many-body effects underlying the 0.7 anomaly, it still provides a diagnostic tool to predict impending transitions in the electronic structure.

Spin-flip and spin orbit interactions in heavy ion systems

International Nuclear Information System (INIS)

Bybell, D.P.

1983-01-01

The role of spin orbit forces in heavy ion reactions is not completely understood. Experimental data is scarce for these systems but the data that does exist indicates a stronger spin orbit force than predicted by the folding models. The spin-flip probability of non-spin zero projectiles is one technique used for these measurements and is often taken as a direct indicator of a spin orbit interaction. This work measures the projectile spin-flip probability for three inelastic reactions; 13 C + 24 Mg, E/sub cm/ = 22.7 MeV; 13 C + 12 C, E/sub cm/ = 17.3 MeV; and 6 Li + 12 C, E/sub cm/ = 15.2 MeV, all leading to the first J/sup π/ = 2 + state of the target. The technique of particle-γ angular correlations was used for measuring the final state density matrix elements, of which the absolute value M = 1 magnetic substate population is equivalent to the spin-flip probability. The method was explored in detail and found to be sensitive to spin-flip probabilities smaller than 1%. The technique was also found to be a good indicator of the reaction mechanism involved. Nonzero and occasionally large spin-flip probabilities were observed in all systems, much larger than the folding model predictions. Information was obtained on the non-spin-flip density matrix elements. In the 13 C + 24 Mg reaction, these were found to agree with calculations when the finite size of the particle detector is included

Phosphorescence lifetimes of organic light-emitting diodes from two-component time-dependent density functional theory

Energy Technology Data Exchange (ETDEWEB)

Kühn, Michael [Institut für Physikalische Chemie, Karlsruher Institut für Technologie, Kaiserstraße 12, 76131 Karlsruhe (Germany); Weigend, Florian, E-mail: florian.weigend@kit.edu [Institut für Physikalische Chemie, Karlsruher Institut für Technologie, Kaiserstraße 12, 76131 Karlsruhe (Germany); Institut für Nanotechnologie, Karlsruher Institut für Technologie, Postfach 3640, 76021 Karlsruhe (Germany)

2014-12-14

“Spin-forbidden” transitions are calculated for an eight-membered set of iridium-containing candidate molecules for organic light-emitting diodes (OLEDs) using two-component time-dependent density functional theory. Phosphorescence lifetimes (obtained from averaging over relevant excitations) are compared to experimental data. Assessment of parameters like non-distorted and distorted geometric structures, density functionals, relativistic Hamiltonians, and basis sets was done by a thorough study for Ir(ppy){sub 3} focussing not only on averaged phosphorescence lifetimes, but also on the agreement of the triplet substate structure with experimental data. The most favorable methods were applied to an eight-membered test set of OLED candidate molecules; Boltzmann-averaged phosphorescence lifetimes were investigated concerning the convergence with the number of excited states and the changes when including solvent effects. Finally, a simple model for sorting out molecules with long averaged phosphorescence lifetimes is developed by visual inspection of computationally easily achievable one-component frontier orbitals.

Finite element (fem) Kohn-Sham density functional approach to lighter dimers

International Nuclear Information System (INIS)

Kolb, D.; Kopylow, A.V.; Duesterhoft, C.; Heinemann, D.

1998-01-01

The very accurate Finite Element Method has been employed for a comparative study of various combinations of frequently used exchange and correlation density functionals both local and non-local. We also investigated the properties of the Colle- Salvetti orbital functional in KLI approximation. All these studies were done for atoms and dimers of the sp-shell which exhibits a rich variety of system dependent properties. Moving through the sp-shell we compare binding energies, radii and vibrational frequencies for ground state and excited configurations and also compute potential energy surfaces (curves) as a function of internuclear distance. The dependency of total energies on occupation number variations of the Kohn-Sham orbitals provides inferences on polarisation and alignment. An interesting question is how to incorporate at least approximately non- relativistic strict physical conservation laws like spin S 2 and S z , angular momentum L 2 and L z and parity and how to allow for symmetry breaking necessary for the dissociation e.g. of N 2 . (Copyright (1998) World Scientific Publishing Co. Pte. Ltd)

Single-particle energies and density of states in density functional theory

Science.gov (United States)

van Aggelen, H.; Chan, G. K.-L.

2015-07-01

Time-dependent density functional theory (TD-DFT) is commonly used as the foundation to obtain neutral excited states and transition weights in DFT, but does not allow direct access to density of states and single-particle energies, i.e. ionisation energies and electron affinities. Here we show that by extending TD-DFT to a superfluid formulation, which involves operators that break particle-number symmetry, we can obtain the density of states and single-particle energies from the poles of an appropriate superfluid response function. The standard Kohn- Sham eigenvalues emerge as the adiabatic limit of the superfluid response under the assumption that the exchange- correlation functional has no dependence on the superfluid density. The Kohn- Sham eigenvalues can thus be interpreted as approximations to the ionisation energies and electron affinities. Beyond this approximation, the formalism provides an incentive for creating a new class of density functionals specifically targeted at accurate single-particle eigenvalues and bandgaps.

Electron interaction and spin effects in quantum wires, quantum dots and quantum point contacts: a first-principles mean-field approach

International Nuclear Information System (INIS)

Zozoulenko, I V; Ihnatsenka, S

2008-01-01

We have developed a mean-field first-principles approach for studying electronic and transport properties of low dimensional lateral structures in the integer quantum Hall regime. The electron interactions and spin effects are included within the spin density functional theory in the local density approximation where the conductance, the density, the effective potentials and the band structure are calculated on the basis of the Green's function technique. In this paper we present a systematic review of the major results obtained on the energetics, spin polarization, effective g factor, magnetosubband and edge state structure of split-gate and cleaved-edge overgrown quantum wires as well as on the conductance of quantum point contacts (QPCs) and open quantum dots. In particular, we discuss how the spin-resolved subband structure, the current densities, the confining potentials, as well as the spin polarization of the electron and current densities in quantum wires and antidots evolve when an applied magnetic field varies. We also discuss the role of the electron interaction and spin effects in the conductance of open systems focusing our attention on the 0.7 conductance anomaly in the QPCs. Special emphasis is given to the effect of the electron interaction on the conductance oscillations and their statistics in open quantum dots as well as to interpretation of the related experiments on the ultralow temperature saturation of the coherence time in open dots

Spin Density Matrix Elements in exclusive production of ω mesons at Hermes

Directory of Open Access Journals (Sweden)

Marianski B.

2014-03-01

Full Text Available Spin density matrix elements have been determined for exclusive ω meson production on hydrogen and deuterium targets, in the kinematic region of 1.0 < Q2 < 10.0 GeV2, 3.0 < W < 6.3 GeV and –t' < 0.2 GeV2. The data, from which SDMEs are determined, were accumulated with the HERMES forward spectrometer during the running period of 1996 to 2007 using the 27.6 GeV electron or positron beam of HERA. A sizable contribution of unnatural parity exchange amplitudes is found for exclusive ω meson production.

Shot noise of spin current and spin transfer torque

Science.gov (United States)

Yu, Yunjin; Zhan, Hongxin; Wan, Langhui; Wang, Bin; Wei, Yadong; Sun, Qingfeng; Wang, Jian

2013-04-01

We report the theoretical investigation of the shot noise of the spin current (Sσ) and the spin transfer torque (Sτ) for non-collinear spin polarized transport in a spin-valve device which consists of a normal scattering region connected by two ferromagnetic electrodes (MNM system). Our theory was developed using the non-equilibrium Green’s function method, and general nonlinear Sσ - V and Sτ - V relations were derived as a function of the angle θ between the magnetizations of two leads. We have applied our theory to a quantum dot system with a resonant level coupled with two ferromagnetic electrodes. It was found that, for the MNM system, the auto-correlation of the spin current is enough to characterize the fluctuation of the spin current. For a system with three ferromagnetic layers, however, both auto-correlation and cross-correlation of the spin current are needed to characterize the noise of the spin current. For a quantum dot with a resonant level, the derivative of spin torque with respect to bias voltage is proportional to sinθ when the system is far away from resonance. When the system is near resonance, the spin transfer torque becomes a non-sinusoidal function of θ. The derivative of the noise of the spin transfer torque with respect to the bias voltage Nτ behaves differently when the system is near or far away from resonance. Specifically, the differential shot noise of the spin transfer torque Nτ is a concave function of θ near resonance while it becomes a convex function of θ far away from resonance. For certain bias voltages, the period Nτ(θ) becomes π instead of 2π. For small θ, it was found that the differential shot noise of the spin transfer torque is very sensitive to the bias voltage and the other system parameters.

Theoretical Study of Spin Crossover in 30 Iron Complexes

DEFF Research Database (Denmark)

Kepp, Kasper Planeta

2016-01-01

Spin crossover was studied in 30 iron complexes using density functional theory to quantify the direction and magnitude of dispersion, relativistic effects, zero-point energies, and vibrational entropy. Remarkably consistent entropy−enthalpy compensation was identified. Zero-point energies favor...

Density of states functions for photonic crystals

International Nuclear Information System (INIS)

McPhedran, R.C.; McOrist, J.; Sterke, C.M. de; Nicorovici, N.A.; Botten, L.C.; Asatryan, A.A.

2004-01-01

We discuss density of states functions for photonic crystals, in the context of the two-dimensional problem for arrays of cylinders of arbitrary cross section. We introduce the mutual density of states (MDOS), and show that this function can be used to calculate both the local density of states (LDOS), which gives position information for emission of radiation from photonic crystals, and the spectral density of states (SDOS), which gives angular information. We establish the connection between MDOS, LDOS, SDOS and the conventional density of states, which depends only on frequency. We relate all four functions to the band structure and propagating states within the crystal, and give numerical examples of the relation between band structure and density of states functions

Nonlinear and Nonequilibrium Spin Injection in Magnetic Tunneling Junctions

Science.gov (United States)

Guo, Hong

2007-03-01

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

Nonlocal kinetic-energy-density functionals

International Nuclear Information System (INIS)

Garcia-Gonzalez, P.; Alvarellos, J.E.; Chacon, E.

1996-01-01

In this paper we present nonlocal kinetic-energy functionals T[n] within the average density approximation (ADA) framework, which do not require any extra input when applied to any electron system and recover the exact kinetic energy and the linear response function of a homogeneous system. In contrast with previous ADA functionals, these present good behavior of the long-range tail of the exact weight function. The averaging procedure for the kinetic functional (averaging the Fermi momentum of the electron gas, instead of averaging the electron density) leads to a functional without numerical difficulties in the calculation of extended systems, and it gives excellent results when applied to atoms and jellium surfaces. copyright 1996 The American Physical Society

Majorana spin in magnetic atomic chain systems

Science.gov (United States)

Li, Jian; Jeon, Sangjun; Xie, Yonglong; Yazdani, Ali; Bernevig, B. Andrei

2018-03-01

In this paper, we establish that Majorana zero modes emerging from a topological band structure of a chain of magnetic atoms embedded in a superconductor can be distinguished from trivial localized zero energy states that may accidentally form in this system using spin-resolved measurements. To demonstrate this key Majorana diagnostics, we study the spin composition of magnetic impurity induced in-gap Shiba states in a superconductor using a hybrid model. By examining the spin and spectral densities in the context of the Bogoliubov-de Gennes (BdG) particle-hole symmetry, we derive a sum rule that relates the spin densities of localized Shiba states with those in the normal state without superconductivity. Extending our investigations to a ferromagnetic chain of magnetic impurities, we identify key features of the spin properties of the extended Shiba state bands, as well as those associated with a localized Majorana end mode when the effect of spin-orbit interaction is included. We then formulate a phenomenological theory for the measurement of the local spin densities with spin-polarized scanning tunneling microscopy (STM) techniques. By combining the calculated spin densities and the measurement theory, we show that spin-polarized STM measurements can reveal a sharp contrast in spin polarization between an accidental-zero-energy trivial Shiba state and a Majorana zero mode in a topological superconducting phase in atomic chains. We further confirm our results with numerical simulations that address generic parameter settings.

GOLLUM: a next-generation simulation tool for electron, thermal and spin transport

International Nuclear Information System (INIS)

Ferrer, J; García-Suárez, V M; Rodríguez-Ferradás, R; Lambert, C J; Manrique, D Zs; Visontai, D; Grace, I; Bailey, S W D; Gillemot, K; Sadeghi, Hatef; Algharagholy, L A; Oroszlany, L

2014-01-01

We have developed an efficient simulation tool ‘GOLLUM’ for the computation of electrical, spin and thermal transport characteristics of complex nanostructures. The new multi-scale, multi-terminal tool addresses a number of new challenges and functionalities that have emerged in nanoscale-scale transport over the past few years. To illustrate the flexibility and functionality of GOLLUM, we present a range of demonstrator calculations encompassing charge, spin and thermal transport, corrections to density functional theory such as local density approximation +U (LDA+U) and spectral adjustments, transport in the presence of non-collinear magnetism, the quantum Hall effect, Kondo and Coulomb blockade effects, finite-voltage transport, multi-terminal transport, quantum pumps, superconducting nanostructures, environmental effects, and pulling curves and conductance histograms for mechanically-controlled break-junction experiments. (paper)

Spin-orbit torque induced magnetic vortex polarity reversal utilizing spin-Hall effect

Science.gov (United States)

Li, Cheng; Cai, Li; Liu, Baojun; Yang, Xiaokuo; Cui, Huanqing; Wang, Sen; Wei, Bo

2018-05-01

We propose an effective magnetic vortex polarity reversal scheme that makes use of spin-orbit torque introduced by spin-Hall effect in heavy-metal/ferromagnet multilayers structure, which can result in subnanosecond polarity reversal without endangering the structural stability. Micromagnetic simulations are performed to investigate the spin-Hall effect driven dynamics evolution of magnetic vortex. The mechanism of magnetic vortex polarity reversal is uncovered by a quantitative analysis of exchange energy density, magnetostatic energy density, and their total energy density. The simulation results indicate that the magnetic vortex polarity is reversed through the nucleation-annihilation process of topological vortex-antivortex pair. This scheme is an attractive option for ultra-fast magnetic vortex polarity reversal, which can be used as the guidelines for the choice of polarity reversal scheme in vortex-based random access memory.

Reversible spin texture in ferroelectric Hf O2

Science.gov (United States)

Tao, L. L.; Paudel, Tula R.; Kovalev, Alexey A.; Tsymbal, Evgeny Y.

2017-06-01

Spin-orbit coupling effects occurring in noncentrosymmetric materials are known to be responsible for nontrivial spin configurations and a number of emergent physical phenomena. Ferroelectric materials may be especially interesting in this regard due to reversible spontaneous polarization making possible a nonvolatile electrical control of the spin degrees of freedom. Here, we explore a technologically relevant oxide material, Hf O2 , which has been shown to exhibit robust ferroelectricity in a noncentrosymmetric orthorhombic phase. Using theoretical modelling based on density-functional theory, we investigate the spin-dependent electronic structure of the ferroelectric Hf O2 and demonstrate the appearance of chiral spin textures driven by spin-orbit coupling. We analyze these spin configurations in terms of the Rashba and Dresselhaus effects within the k .p Hamiltonian model and find that the Rashba-type spin texture dominates around the valence-band maximum, while the Dresselhaus-type spin texture prevails around the conduction band minimum. The latter is characterized by a very large Dresselhaus constant λD= 0.578 eV Å, which allows using this material as a tunnel barrier to produce tunneling anomalous and spin Hall effects that are reversible by ferroelectric polarization.

Restricted magnetically balanced basis applied for relativistic calculations of indirect nuclear spin-spin coupling tensors in the matrix Dirac-Kohn-Sham framework

International Nuclear Information System (INIS)

Repisky, Michal; Komorovsky, Stanislav; Malkina, Olga L.; Malkin, Vladimir G.

2009-01-01

The relativistic four-component density functional approach based on the use of restricted magnetically balanced basis (mDKS-RMB), applied recently for calculations of NMR shielding, was extended for calculations of NMR indirect nuclear spin-spin coupling constants. The unperturbed equations are solved with the use of a restricted kinetically balanced basis set for the small component while to solve the second-order coupled perturbed DKS equations a restricted magnetically balanced basis set for the small component was applied. Benchmark relativistic calculations have been carried out for the X-H and H-H spin-spin coupling constants in the XH 4 series (X = C, Si, Ge, Sn and Pb). The method provides an attractive alternative to existing approximate two-component methods with transformed Hamiltonians for relativistic calculations of spin-spin coupling constants of heavy-atom systems. In particular, no picture-change effects arise in our method for property calculations

Correlation functions of Sp(2n) invariant higher-spin systems

Energy Technology Data Exchange (ETDEWEB)

Skvortsov, Evgeny [Arnold Sommerfeld Center for Theoretical Physics, Ludwig-Maximilians University Munich,Theresienstr. 37, D-80333 Munich (Germany); ebedev Institute of Physics,Leninsky ave 53, 119991, Moscow (Russian Federation); Sorokin, Dmitri [INFN - Sezione di Padova,via F. Marzolo 8, 35131 Padova (Italy); Tsulaia, Mirian [School of Physics M013, The University of Western Australia,35 Stirling Highway, Crawley, Perth, WA 6009 (Australia)

2016-07-26

We study the general structure of correlation functions in an Sp(2n)-invariant formulation of systems of an infinite number of higher-spin fields. For n=4,8 and 16 these systems comprise the conformal higher-spin fields in space-time dimensions D=4,6 and 10, respectively, while when n=2, one deals with conventional D=3 conformal field theories of scalars and spinors. We show that for n>2 the Sp(2n) symmetry and current conservation makes the 3-point correlators of two (rank-one or rank-two) conserved currents with a scalar operator be that of free theory. This situation is analogous to the one in conventional conformal field theories, where conservation of higher-spin currents implies that the theories are free.

Spin-polarization reversal at the interface between benzene and Fe(100)

KAUST Repository

Goumri-Said, Souraya

2013-01-03

The spin-polarization at the interface between Fe(100) and a benzene is investigated theoretically using density functional theory for two positions of the organic molecule: planar and perpendicular with respect to the substrate. The electronic and magnetic properties as well as the spin-polarization close to the Fermi level strongly depend on the benzene position on the iron surface. An inversion of the spin-polarization is induced by p-d hybridization and charge transfer from the iron to the carbon sites in both configurations.

Spin-polarization reversal at the interface between benzene and Fe(100)

KAUST Repository

Goumri-Said, Souraya; Benali Kanoun, Mohammed; Manchon, Aurelien; Schwingenschlö gl, Udo

2013-01-01

The spin-polarization at the interface between Fe(100) and a benzene is investigated theoretically using density functional theory for two positions of the organic molecule: planar and perpendicular with respect to the substrate. The electronic and magnetic properties as well as the spin-polarization close to the Fermi level strongly depend on the benzene position on the iron surface. An inversion of the spin-polarization is induced by p-d hybridization and charge transfer from the iron to the carbon sites in both configurations.

Effective mapping of spin-1 chains onto integrable fermionic models. A study of string and Neel correlation functions

International Nuclear Information System (INIS)

Boschi, C Degli Esposti; Di Dio, M; Morandi, G; Roncaglia, M

2009-01-01

We derive the dominant contribution to the large-distance decay laws of correlation functions towards their asymptotic limits for a spin chain model that exhibits both Haldane and Neel phases in its ground-state phase diagram. The analytic results are obtained by means of an approximate mapping between a spin-1 anisotropic Hamiltonian onto a fermionic model of noninteracting Bogoliubov quasiparticles related in turn (via Jordan-Wigner transformation) to the XY spin-1/2 chain in a transverse field. This approach allows us to express the spin-1 string operators in terms of fermionic operators so that the dominant contribution to the string correlators at large distances can be computed using the technique of Toeplitz determinants. As expected, we find long-range string order both in the longitudinal and in the transverse channel in the Haldane phase, while in the Neel phase only the longitudinal order survives. In this way, the long-range string order can be explicitly related to the components of the magnetization of the XY model. Moreover, apart from the critical line, where the decay is algebraic, we find that in the gapped phases the decay is governed by an exponential tail multiplied by power-law factors. As regards the usual two points correlation functions, we show that the longitudinal one behaves in a 'dual' fashion with respect to the transverse string correlator, namely both the asymptotic values and the decay laws exchange when the transition line is crossed. For the transverse spin-spin correlator, we always find a finite characteristic length which is an unexpected feature at the critical point. The results of this analysis prove some conjectures put forward in the past. We also comment briefly on the entanglement features of the original system versus those of the effective model. The goodness of the approximation and the analytical predictions are checked versus density-matrix renormalization group calculations

A multiconfigurational hybrid density-functional theory

DEFF Research Database (Denmark)

Sharkas, Kamal; Savin, Andreas; Jensen, Hans Jørgen Aagaard

2012-01-01

We propose a multiconfigurational hybrid density-functional theory which rigorously combines a multiconfiguration self-consistent-field calculation with a density-functional approximation based on a linear decomposition of the electron-electron interaction. This gives a straightforward extension ...

Characterization of functional LB films using electron spin resonance spectroscopy

International Nuclear Information System (INIS)

Kuroda, Shin-ichi

1995-01-01

The role of ESR spectroscopy in the characterization of functional LB films is discussed. Unpaired electrons in LB films are associated with isolated radical molecules produced by charge transfer, paramagnetic metallic ions such as Cu 2+ , strongly interacting spins in the mixed valence states in charge-transfer salts, and so on. These spins often manifest the functions of materials. They can also act as microscopic probes in the ESR analysis devoted for the elucidation of characteristic properties of LB films. In structural studies, ESR is of particular importance in the analysis of molecular orientation of LB films. ESR can unambiguously determine the orientation of molecules through g-value anisotropy: different g value, different resonance field. Two types of new control methods of molecular orientation in LB films originated from the ESR analysis: study of in-plane orientation in dye LB films which led to the discovery of flow-orientation effect, and observation of drastic change of orientation of Cu-porphyrin in LB films using the trigger molecule, n-hexatriacontane. In the studies of electronic properties, hyperfine interactions between electron and nuclear spins provide information about molecular orbitals and local structures. Stable isotopes have been successfully applied to the stable radicals in merocyanine LB films to identify hyperfine couplings. In conducting LB films composed of charge-transfer salts, quasi-one-dimensional antiferromagnetism in semiconducting films and spin resonance of conduction electrons in metallic films are observed. Results provide microscopic evidence for the development of columnar structures of constituent molecules. Development of new functional LB films may provide more cases where ESR spectroscopy will clarify the nature of such films. (author)

Local density approximation for exchange in excited-state density functional theory

OpenAIRE

Harbola, Manoj K.; Samal, Prasanjit

2004-01-01

Local density approximation for the exchange energy is made for treatment of excited-states in density-functional theory. It is shown that taking care of the state-dependence of the LDA exchange energy functional leads to accurate excitation energies.

Spin dynamics in a two-dimensional quantum gas

DEFF Research Database (Denmark)

Pedersen, Poul Lindholm; Gajdacz, Miroslav; Deuretzbacher, Frank

2014-01-01

We have investigated spin dynamics in a two-dimensional quantum gas. Through spin-changing collisions, two clouds with opposite spin orientations are spontaneously created in a Bose-Einstein condensate. After ballistic expansion, both clouds acquire ring-shaped density distributions with superimp......We have investigated spin dynamics in a two-dimensional quantum gas. Through spin-changing collisions, two clouds with opposite spin orientations are spontaneously created in a Bose-Einstein condensate. After ballistic expansion, both clouds acquire ring-shaped density distributions...

Energy vs. density on paths toward more exact density functionals.

Science.gov (United States)

Kepp, Kasper P

2018-03-14

Recently, the progression toward more exact density functional theory has been questioned, implying a need for more formal ways to systematically measure progress, i.e. a "path". Here I use the Hohenberg-Kohn theorems and the definition of normality by Burke et al. to define a path toward exactness and "straying" from the "path" by separating errors in ρ and E[ρ]. A consistent path toward exactness involves minimizing both errors. Second, a suitably diverse test set of trial densities ρ' can be used to estimate the significance of errors in ρ without knowing the exact densities which are often inaccessible. To illustrate this, the systems previously studied by Medvedev et al., the first ionization energies of atoms with Z = 1 to 10, the ionization energy of water, and the bond dissociation energies of five diatomic molecules were investigated using CCSD(T)/aug-cc-pV5Z as benchmark at chemical accuracy. Four functionals of distinct designs was used: B3LYP, PBE, M06, and S-VWN. For atomic cations regardless of charge and compactness up to Z = 10, the energy effects of the different ρ are energy-wise insignificant. An interesting oscillating behavior in the density sensitivity is observed vs. Z, explained by orbital occupation effects. Finally, it is shown that even large "normal" problems such as the Co-C bond energy of cobalamins can use simpler (e.g. PBE) trial densities to drastically speed up computation by loss of a few kJ mol -1 in accuracy. The proposed method of using a test set of trial densities to estimate the sensitivity and significance of density errors of functionals may be useful for testing and designing new balanced functionals with more systematic improvement of densities and energies.

Magneto-Spin-Orbit Graphene: Interplay between Exchange and Spin-Orbit Couplings.

Science.gov (United States)

Rybkin, Artem G; Rybkina, Anna A; Otrokov, Mikhail M; Vilkov, Oleg Yu; Klimovskikh, Ilya I; Petukhov, Anatoly E; Filianina, Maria V; Voroshnin, Vladimir Yu; Rusinov, Igor P; Ernst, Arthur; Arnau, Andrés; Chulkov, Evgueni V; Shikin, Alexander M

2018-03-14

A rich class of spintronics-relevant phenomena require implementation of robust magnetism and/or strong spin-orbit coupling (SOC) to graphene, but both properties are completely alien to it. Here, we for the first time experimentally demonstrate that a quasi-freestanding character, strong exchange splitting and giant SOC are perfectly achievable in graphene at once. Using angle- and spin-resolved photoemission spectroscopy, we show that the Dirac state in the Au-intercalated graphene on Co(0001) experiences giant splitting (up to 0.2 eV) while being by no means distorted due to interaction with the substrate. Our calculations, based on the density functional theory, reveal the splitting to stem from the combined action of the Co thin film in-plane exchange field and Au-induced Rashba SOC. Scanning tunneling microscopy data suggest that the peculiar reconstruction of the Au/Co(0001) interface is responsible for the exchange field transfer to graphene. The realization of this "magneto-spin-orbit" version of graphene opens new frontiers for both applied and fundamental studies using its unusual electronic bandstructure.

Spin dependence in the neutralization of He+ ions in metals: An analysis of different contributions

International Nuclear Information System (INIS)

Alducin, M.

2005-01-01

We study the spin polarization of the Auger electrons produced during the neutralization of He + ions in a free electron gas. In this process, one metal electron decays to the unoccupied state and a second electron is promoted to a continuum excited state. Although the spin of the decaying electron is fixed, both spins are allowed for the excited one. The states of the electrons involved in this Auger capture process are described by the spin-dependent Kohn-Sham orbitals obtained from density functional theory and the local spin approximation. The Auger capture rates indicate a strong polarization of the excited electron. In a paramagnetic free electron gas, there are two mechanisms accounting for this effect, the spin-dependent screening and the interference between indistinguishable processes when the involved electrons are in the same spin state. In a spin-polarized medium, the difference in the density of spin-up and spin-down electrons is a new ingredient to be considered. As a result, the excited electrons preferably come from the majority band, even in the case of He + ions with spin opposite to that of the majority band embedded in a low spin-polarized free electron gas

Current Issues in Finite-T Density-Functional Theory and Warm-Correlated Matter †

Directory of Open Access Journals (Sweden)

M. W. C. Dharma-wardana

2016-03-01

Full Text Available Finite-temperature density functional theory (DFT has become of topical interest, partly due to the increasing ability to create novel states of warm-correlated matter (WCM.Warm-dense matter (WDM, ultra-fast matter (UFM, and high-energy density matter (HEDM may all be regarded as subclasses of WCM. Strong electron-electron, ion-ion and electron-ion correlation effects and partial degeneracies are found in these systems where the electron temperature Te is comparable to the electron Fermi energy EF. Thus, many electrons are in continuum states which are partially occupied. The ion subsystem may be solid, liquid or plasma, with many states of ionization with ionic charge Zj. Quasi-equilibria with the ion temperature Ti ≠ Te are common. The ion subsystem in WCM can no longer be treated as a passive “external potential”, as is customary in T = 0 DFT dominated by solid-state theory or quantum chemistry. Many basic questions arise in trying to implement DFT for WCM. Hohenberg-Kohn-Mermin theory can be adapted for treating these systems if suitable finite-T exchange-correlation (XC functionals can be constructed. They are functionals of both the one-body electron density ne and the one-body ion densities ρj. Here, j counts many species of nuclei or charge states. A method of approximately but accurately mapping the quantum electrons to a classical Coulomb gas enables one to treat electron-ion systems entirely classically at any temperature and arbitrary spin polarization, using exchange-correlation effects calculated in situ, directly from the pair-distribution functions. This eliminates the need for any XC-functionals. This classical map has been used to calculate the equation of state of WDM systems, and construct a finite-T XC functional that is found to be in close agreement with recent quantum path-integral simulation data. In this review, current developments and concerns in finite-T DFT, especially in the context of non-relativistic warm

1H NMR studies in the regime of the field-induced spin-density wave phases of (TMTSF)2PF6

International Nuclear Information System (INIS)

Brown, S.E.; Pieper, M.; Clark, W.G.; Chow, D.S.; Alavi, B.

1999-01-01

We report 1 H proton spin-lattice relaxation measurements T 1 -1 on pressurized (TMTSF) 2 PF 6 in high magnetic fields. Maxima in T 1 -1 identify the phase transition to the field-induced spin-density wave (FISDW) state. Fluctuation effects are evident at temperatures above the transition, and vanish continuously in strength as the field is lowered to the critical field B c for the onset of the FISDW cascade. (orig.)

On the possibility of contact-induced spin polarization in interfaces of armchair nanotubes with transition metal substrates

Energy Technology Data Exchange (ETDEWEB)

Kuzubov, Alexander A. [Siberian Federal University, 79 Svobodny Prospect, 660041 Krasnoyarsk (Russian Federation); Kirensky Institute of Physics, 50 Akademgorodok, 660036 Krasnoyarsk (Russian Federation); Kovaleva, Evgenia A., E-mail: kovaleva.evgeniya1991@mail.ru [Siberian Federal University, 79 Svobodny Prospect, 660041 Krasnoyarsk (Russian Federation); Kirensky Institute of Physics, 50 Akademgorodok, 660036 Krasnoyarsk (Russian Federation); Tomilin, Felix N.; Mikhaleva, Natalya S.; Kuklin, Artem V. [Siberian Federal University, 79 Svobodny Prospect, 660041 Krasnoyarsk (Russian Federation); Kirensky Institute of Physics, 50 Akademgorodok, 660036 Krasnoyarsk (Russian Federation)

2015-12-15

The interaction between armchair carbon and boron nitride nanotubes (NT) with ferromagnetic transition metal (TM) surfaces, namely, Ni(111) and Co(0001), was studied by means of density functional theory. Different configurations of composite compartments mutual arrangement were considered. Partial densities of states and spin density spatial distribution of optimized structures were investigated. Influence of ferromagnetic substrate on nanotubes’ electronic properties was discussed. The values of spin polarization magnitude at the Fermi level are also presented and confirm the patterns of spin density spatial distribution. - Highlights: • Interaction of armchair nanotubes with ferromagnetic metal surfaces was investigated. • Different configurations of nanotube's location were considered. • For all nanotubes the energy difference between configurations is negligible. • Nanotubes were found to be more or less spin-polarized regarding to the configuration. • BN nanotubes demonstrate vanishing of the band gap and contact-induced conductivity.

High performance current and spin diode of atomic carbon chain between transversely symmetric ribbon electrodes.

Science.gov (United States)

Dong, Yao-Jun; Wang, Xue-Feng; Yang, Shuo-Wang; Wu, Xue-Mei

2014-08-21

We demonstrate that giant current and high spin rectification ratios can be achieved in atomic carbon chain devices connected between two symmetric ferromagnetic zigzag-graphene-nanoribbon electrodes. The spin dependent transport simulation is carried out by density functional theory combined with the non-equilibrium Green's function method. It is found that the transverse symmetries of the electronic wave functions in the nanoribbons and the carbon chain are critical to the spin transport modes. In the parallel magnetization configuration of two electrodes, pure spin current is observed in both linear and nonlinear regions. However, in the antiparallel configuration, the spin-up (down) current is prohibited under the positive (negative) voltage bias, which results in a spin rectification ratio of order 10(4). When edge carbon atoms are substituted with boron atoms to suppress the edge magnetization in one of the electrodes, we obtain a diode with current rectification ratio over 10(6).

Analytic derivatives for perturbatively corrected ''double hybrid'' density functionals: Theory, implementation, and applications

International Nuclear Information System (INIS)

Neese, Frank; Schwabe, Tobias; Grimme, Stefan

2007-01-01

A recently proposed new family of density functionals [S. Grimme, J. Chem. Phys. 124, 34108 (2006)] adds a fraction of nonlocal correlation as a new ingredient to density functional theory (DFT). This fractional correlation energy is calculated at the level of second-order many-body perturbation theory (PT2) and replaces some of the semilocal DFT correlation of standard hybrid DFT methods. The new ''double hybrid'' functionals (termed, e.g., B2-PLYP) contain only two empirical parameters that have been adjusted in thermochemical calculations on parts of the G2/3 benchmark set. The methods have provided the lowest errors ever obtained by any DFT method for the full G3 set of molecules. In this work, the applicability of the new functionals is extended to the exploration of potential energy surfaces with analytic gradients. The theory of the analytic gradient largely follows the standard theory of PT2 gradients with some additional subtleties due to the presence of the exchange-correlation terms in the self-consistent field operator. An implementation is reported for closed-shell as well as spin-unrestricted reference determinants. Furthermore, the implementation includes external point charge fields and also accommodates continuum solvation models at the level of the conductor like screening model. The density fitting resolution of the identity (RI) approximation can be applied to the evaluation of the PT2 part with large gains in computational efficiency. For systems with ∼500-600 basis functions the evaluation of the double hybrid gradient is approximately four times more expensive than the calculation of the standard hybrid DFT gradient. Extensive test calculations are provided for main group elements and transition metal containing species. The results reveal that the B2-PLYP functional provides excellent molecular geometries that are superior compared to those from standard DFT and MP2

Partition functions with spin in AdS{sub 2} via quasinormal mode methods

Energy Technology Data Exchange (ETDEWEB)

Keeler, Cynthia [Niels Bohr International Academy, Niels Bohr Institute,University of Copenhagen, Blegdamsvej 17, DK 2100, Copenhagen (Denmark); Lisbão, Pedro [Department of Physics, University of Michigan,Ann Arbor, MI-48109 (United States); Ng, Gim Seng [Department of Physics, McGill University,Montréal, QC H3A 2T8 (Canada)

2016-10-12

We extend the results of http://dx.doi.org/10.1007/JHEP06(2014)099, computing one loop partition functions for massive fields with spin half in AdS{sub 2} using the quasinormal mode method proposed by Denef, Hartnoll, and Sachdev http://dx.doi.org/10.1088/0264-9381/27/12/125001. We find the finite representations of SO(2,1) for spin zero and spin half, consisting of a highest weight state |h〉 and descendants with non-unitary values of h. These finite representations capture the poles and zeroes of the one loop determinants. Together with the asymptotic behavior of the partition functions (which can be easily computed using a large mass heat kernel expansion), these are sufficient to determine the full answer for the one loop determinants. We also discuss extensions to higher dimensional AdS{sub 2n} and higher spins.

Linear spin waves in a trapped Bose gas

International Nuclear Information System (INIS)

Nikuni, T.; Williams, J.E.; Clark, C.W.

2002-01-01

An ultracold Bose gas of two-level atoms can be thought of as a spin-1/2 Bose gas. It supports spin-wave collective modes due to the exchange mean field. Such collective spin oscillations have been observed in recent experiments at JILA with 87 Rb atoms confined in a harmonic trap. We present a theory of the spin-wave collective modes based on the moment method for trapped gases. In the collisionless and hydrodynamic limits, we derive analytic expressions for the frequencies and damping rates of modes with dipole and quadrupole symmetry. We find that the frequency for a given mode is given by a temperature-independent function of the peak density n, and falls off as 1/n. We also find that, to a very good approximation, excitations in the radial and axial directions are decoupled. We compare our model to the numerical integration of a one-dimensional version of the kinetic equation and find very good qualitative agreement. The damping rates, however, show the largest deviation for intermediate densities, where one expects Landau damping--which is unaccounted for in our moment approach--to play a significant role

Spin transport in oxygen adsorbed graphene nanoribbon

Science.gov (United States)

Kumar, Vipin

2018-04-01

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

Spinning superfluid 4He nanodroplets

Science.gov (United States)

Ancilotto, Francesco; Barranco, Manuel; Pi, Martí

2018-05-01

We have studied spinning superfluid 4He nanodroplets at zero temperature using density functional theory. Due to the irrotational character of the superfluid flow, the shapes of the spinning nanodroplets are very different from those of a viscous normal fluid drop in steady rotation. We show that when vortices are nucleated inside the superfluid droplets, their morphology, which evolves from axisymmetric oblate to triaxial prolate to two-lobed shapes, is in good agreement with experiments. The presence of vortex arrays confers to the superfluid droplets the rigid-body behavior of a normal fluid in steady rotation, and this is the ultimate reason for the surprising good agreement between recent experiments and the classical models used for their description.

Real-time functional integral approach to the quantum disordered spin systems

International Nuclear Information System (INIS)

Kopec, T.K.

1989-01-01

In this paper the effect of randomness and frustration in the quantum Ising spin glass in a transverse field is studied by using the thermofield dynamics (TFD), the real time, finite temperature quantum field theory. It is shown that the method can be conveniently used for the averaging of the free energy of the system by completely avoiding the use of the n-replica trick. The effective dynamic Lagrangian for the disorder averaged causal, correlations and response Green functions is derived by functional integral approach. Furthermore, the properties of this Lagrangian are analyzed by the saddle point method which leads to the self-consistent equation for the spin glass order parameter

Relativistic density functional for nuclear structure

CERN Document Server

2016-01-01

This book aims to provide a detailed introduction to the state-of-the-art covariant density functional theory, which follows the Lorentz invariance from the very beginning and is able to describe nuclear many-body quantum systems microscopically and self-consistently. Covariant density functional theory was introduced in nuclear physics in the 1970s and has since been developed and used to describe the diversity of nuclear properties and phenomena with great success. In order to provide an advanced and updated textbook of covariant density functional theory for graduate students and nuclear physics researchers, this book summarizes the enormous amount of material that has accumulated in the field of covariant density functional theory over the last few decades as well as the latest developments in this area. Moreover, the book contains enough details for readers to follow the formalism and theoretical results, and provides exhaustive references to explore the research literature.

Shot noise of spin current and spin transfer torque

International Nuclear Information System (INIS)

Yu Yunjin; Zhan Hongxin; Wan Langhui; Wang Bin; Wei Yadong; Sun Qingfeng; Wang Jian

2013-01-01

We report the theoretical investigation of the shot noise of the spin current (S σ ) and the spin transfer torque (S τ ) for non-collinear spin polarized transport in a spin-valve device which consists of a normal scattering region connected by two ferromagnetic electrodes (MNM system). Our theory was developed using the non-equilibrium Green’s function method, and general nonlinear S σ − V and S τ − V relations were derived as a function of the angle θ between the magnetizations of two leads. We have applied our theory to a quantum dot system with a resonant level coupled with two ferromagnetic electrodes. It was found that, for the MNM system, the auto-correlation of the spin current is enough to characterize the fluctuation of the spin current. For a system with three ferromagnetic layers, however, both auto-correlation and cross-correlation of the spin current are needed to characterize the noise of the spin current. For a quantum dot with a resonant level, the derivative of spin torque with respect to bias voltage is proportional to sinθ when the system is far away from resonance. When the system is near resonance, the spin transfer torque becomes a non-sinusoidal function of θ. The derivative of the noise of the spin transfer torque with respect to the bias voltage N τ behaves differently when the system is near or far away from resonance. Specifically, the differential shot noise of the spin transfer torque N τ is a concave function of θ near resonance while it becomes a convex function of θ far away from resonance. For certain bias voltages, the period N τ (θ) becomes π instead of 2π. For small θ, it was found that the differential shot noise of the spin transfer torque is very sensitive to the bias voltage and the other system parameters. (paper)

Can Unrestricted Density-Functional Theory Describe Open Shell Singlet Biradicals?

Directory of Open Access Journals (Sweden)

Dieter Cremer

2002-04-01

Full Text Available Abstract: Unrestricted density functional theory (UDFT can be used for the description of open-shell singlet (OSS biradicals provided a number of precautions are considered. Biradicals that require a two-determinantal wave function (e.g. OSS state of carbenes cannot be described by UDFT for principal reasons. However, if the overlap between the open-shell orbitals is small (the single electrons are located at different atomic centers errors become small and, then, the principal failure of UDFT in these cases is not apparent and may even be disguised by the fact that UDFT has the advantage of describing spin polarization better than any restricted open shell DFT method. In the case of OSS biradicals with two- or multiconfigurational character (but a onedeterminantal form of the leading configuration, reasonable results can be obtained by broken-symmetry (BS-UDFT, however in each case this has to be checked. In no case is it reasonable to lower the symmetry of a molecule to get a suitable UDFT description. Hybrid functionals such as B3LYP perform better than pure DFT functionals in BS-UDFT calculations because the former reduce the self-interaction error of DFT exchange functionals, which mimics unspecified static electron correlation effects, so that the inclusion of specific static electron correlation effects via the form of the wavefunction becomes more effective.