Related papers: Transverse spin gradient functional for non-collin…
We suggest to include the density of electron charge explicitly in the electron potential of density functional theory, rather than implicitly via exchange-correlation functionals. The advantages of the approach are conceptual and…
We have recently reported that the spin transfer torque switching current density is very sensitive to not only the junction sizes but also the exchange stiffness constants of the free layer according to the micromagnetic simulations. The…
The dissociation of molecules, even the most simple hydrogen molecule, cannot be described accurately within density functional theory because none of the currently available functionals accounts for strong on-site correlation. This problem…
The description of interacting many-electron systems in external magnetic fields is considered in the framework of the optimized effective potential method extended to current-spin-density functional theory. As a case study, a…
We theoretically propose the emergence of nonlinear nonreciprocal conductivity in centrosymmetric paramagnetic systems when a spatially gradient magnetic field is externally applied. The key essence lies in the appearance of magnetic…
The thickness dependence of spin-orbit torque and magnetoresistance in ferromagnet/heavy-metal bilayers is studied using the first-principles non-equilibrium Green's function formalism combined with the Anderson disorder model. A systematic…
We consider the extension of the standard single-determinant Kohn-Sham method to the case of a multiconfiguration trial wavefunction. By applying the rigorous Kohn-Sham method to this case, we construct the proper interacting and…
We present a general approach for the construction of the exact local-energy-density functionals for a uniform N-dimensional electronic system in a magnetic field. For arbitrary dimension, we obtain explicit expressions for the matter,…
A new method is proposed for constructing energy density functionals, which include a nonlocal dependence on the density gradients. This method is used to construct functionals for kinetic energy, which is a nonlocal generalization of the…
Electronic states with fractional spins arise in systems with large static correlation (strongly correlated systems). Such fractional-spin states are shown to be ensembles of degenerate ground states with normal spins. It is proven here…
Using one of the methods of quantum nonequilibrium statistical physics we have investigated the spin transport transverse to the normal metal/ferromagnetic insulator interface in hybrid nanostructures. An approximation of the effective…
We present a methodology to address, from first principles, charge-spin interconversion in two-dimensional materials with spin-orbit coupling. Our study relies on an implementation of density functional theory based quantum transport…
A nonlocal electric response in the spin-Hall regime, resulting from spin diffusion mediating charge conduction, is predicted. The spin-mediated transport stands out due to its long-range character, and can give dominant contribution to…
A model is developed, based on the density functional perturbation theory and the inverse Kohn-Sham method, that can be used to improve relativistic nuclear energy density functionals towards an exact but unknown Kohn-Sham…
We present and test a new approximation for the exchange-correlation (xc) energy of Kohn-Sham density functional theory. It combines exact exchange with a compatible non-local correlation functional. The functional is by construction free…
We propose a nonlinear sigma model for the description of quantum transport in a mesoscopic metallic conductor with magnetic impurities frozen in a spin glass phase. It accounts for the presence of both the corresponding scalar and magnetic…
Understanding of bonding is key to modelling materials and predicting properties thereof. A widely adopted indicator of bonds and atomic shells is the electron localization function (ELF). The building blocks of the ELF are also used in the…
The prominence of density functional theory (DFT) in the field of electronic structure computation stems from its ability to usefully balance accuracy and computational effort. At the base of this ability is a functional of the electron…
For electronic systems with multi-reference (MR) character, Kohn-Sham density functional theory (KS-DFT) with the conventional exchange-correlation (xc) energy functionals can lead to incorrect spin densities and related properties. For…
We investigated the effect of spin polarization on the structural properties and gradient of electric field (EFG) on Sn, In, and Cd impurity in RSn$_3$ (R=Sm, Eu, Gd) and RIn$_3$ (R=Tm, Yb, Lu) compounds. The calculations were performed…