Related papers: Interatomic exchange coupling of BCC iron
The strength of electronic correlation effects in the spin-dependent electronic structure of ferromagnetic bcc Fe(110) has been investigated by means of spin and angle-resolved photoemission spectroscopy. The experimental results are…
Exchange couplings are fundamental to our understanding of many physical phenomena in condensed matter physics and material science. Model systems provide a controlled environment to investigate such phenomena, effectively. In this study,…
We derive ab inito exchange parameters for general non-collinear magnetic configurations, in terms of a multiple scattering formalism. We show that the general exchange formula has an anisotropic-like term even in the absence of spin-orbit…
We have tested the original interaction-strength-interpolation (ISI) exchange-correlation functional for main group chemistry. The ISI functional is based on an interpolation between the weak and strong coupling limits and includes…
The exchange coupling between Fe layers separated by BCC Cu is calculated for Fe/Cu/Fe (001) trilayers. It is shown that the coupling is basically regulated by three extrema of the bulk BCC Cu Fermi surface. The contributions from those…
This article reports dependence of exchange bias (EB) effect on interparticle interactions in nanocrystalline Co/CoO core/shell structures, synthesized using conventional sol-gel technique. Analysis via powder X-Ray diffraction (PXRD)…
Exchange interactions in {\alpha}- and {\gamma}-Fe are investigated within an ab-initio spin spiral approach. We have performed total energy calculations for different magnetic structures as a function of lattice distortions, related with…
Using first-principles calculations, we demonstrate that the magnetic exchange interaction and the magnetocrystalline anisotropy of biatomic Fe chains grown in the trenches of the 5x1 reconstructed Ir(001) surface depend sensitively on the…
Hartree-Fock atom in a strong electric static field is considered. It is demonstrated that exchange between outer and inner electrons, taken into account by the so-called Fock term affects strongly the long-range behavior of the inner…
A method for increasing the accuracy of configuration interaction (CI) calculations of molecules and other electronic systems is proposed. The energy defect of a given calculation is associated with the electron pair origin of…
The interaction of C atoms with a screw and an edge dislocation is modelled at an atomic scale using an empirical Fe-C interatomic potential based on the Embedded Atom Method (EAM) and molecular statics simulations. Results of atomic…
In this paper we present an accurate numerical scheme for extracting inter-atomic exchange parameters ($J_{ij}$) of strongly correlated systems, based on first-principles full-potential electronic structure theory. The electronic structure…
We present an ab-initio-based effective interaction model (EIM) for the study of magnetism, thermodynamics, and their interplay in body-centered cubic Fe-Co alloys, with Co content from 0 to 70%. The model includes explicitly both spin and…
The modern quantum theory of magnetism in solids is getting commonly derived using Green's functions formalism. The popularity draws itself from remarkable opportunities to capture the microscopic landscape of exchange interactions,…
We show in this note how many electron irreducible representations of the Lorentz group L can be expressed in terms of the sums of Slater determinants and principal minors. In this way the full configuration wave function of quantum…
By means of first principles calculations we investigate the nature of exchange coupling in ferromagnetic bcc Fe on a microscopic level. Analyzing the basic electronic structure reveals a drastic difference between the $3d$ orbitals of…
We present theoretical tools for predicting and reducing the effects of atomic interactions in Bose-Einstein condensate (BEC) interferometry experiments. To address mean-field shifts during free propagation, we derive a robust scaling…
The impact of an applied electric field on the exchange coupling parameters has been investigated based on first-principles electronic structure calculations by means of the KKR Green function method. The calculations have been performed…
Binding energies calculated from using the Bethe-Salpeter equation in the simplest ladder approximation significantly differ from those obtained in the non-relativistic standard instantaneous approximation. While they should a priori be…
We study interlayer exchange coupling (IEC) based on the many-body Coulomb interaction between conduction electrons in magnetic tunnel junction (MTJ). This mechanism complements the known IEC based on virtual electron hopping (or spin…