Related papers: Comparison of exact-exchange calculations for soli…
We report tests of various density functionals for ferromagnetic, Fe, Co and Ni with a focus on characterizing the behavior of the so-called strongly constrained and appropriately normed (SCAN) functional. It is found that SCAN is closer in…
In this report we review the method of explicit calculations of interatomic exchange interactions of magnetic materials. This involves exchange mechanisms normally referred to as Heisenberg exchange, Dzyaloshinskii-Moriya interaction and…
The exact-exchange (EXX) potential, which is obtained by solving the optimized-effective potential (OEP) equation, is compared to various approximate semilocal exchange potentials for a set of selected solids (C, Si, BN, MgO, Cu$_{2}$O, and…
We present a screened exact-exchange (SXX) method for the efficient and accurate calculation of the optical properties of solids, where the screening is achieved through the zero-wavevector limit of the inverse dielectric function. The SXX…
Using a pure electric current to control kagome noncollinear antiferromagnets is promising in information storage and processing, but a full description is still lacking, in particular, on intrinsic (i.e., no external magnetic fields or…
The influence of correlation effects on the orbital moments for transition metals and their alloys is studied by first-principle relativistic Density Functional Theory in combination with the Dynamical Mean-Field Theory. In contrast to the…
Modern extensions of density functional theory such as the density functional theory plus U and the density functional theory plus dynamical mean-field theory require choices, including selection of variable (charge vs spin density) for the…
A 2D square, two-bands, strongly correlated and non-integrable system is analysed exactly in the presence of many-body spin-orbit interactions via the method of Positive Semidefinite Operators. The deduced exact ground states in the high…
Since Spin Density Functional Theory was first proposed, but also recently, examples were constructed to show that a spin-potential may share its ground state with other spin-potentials. In fact, for collinear magnetic fields and systems…
We present an implementation of time-dependent density functional perturbation theory for spin fluctuations, based on planewaves and pseudopotentials. We compute the dynamic spin susceptibility self-consistently by solving the…
Spin transfer in asymmetric Co/Cu/Co bilayer magnetic nanopillars junctions has been studied at low temperature as a function of free-layer thickness. The phase diagram for current-induced magnetic excitations has been determined for…
It is generally accepted that the effective magnetic field acting on a magnetic moment is given by the gradient of the energy with respect to the magnetization. However, in ab initio spin dynamics within the adiabatic approximation, the…
We have calculated Heisenberg exchange parameters for bcc-Fe, fcc-Co, and fcc-Ni using the scalar-relativistic spin-polarized Green function technique within the tight-binding linear muffin-tin orbital method and by employing the magnetic…
We consider density functionals for exchange and correlation energies in two-dimensional systems. The functionals are constructed by making use of exact constraints for the angular averages of the corresponding exchange and correlation…
We investigated the spin pumping damping contributed by paramagnetic layers (Pd, Pt) in both direct and indirect contact with ferromagnetic Ni$_{81}$Fe$_{19}$ films. We find a nearly linear dependence of the interface-related Gilbert…
Using density functional theory, we investigate fluctuations of the ground state energy of spin-polarized, disordered quantum dots in the metallic regime. To compare to experiment, we evaluate the distribution of addition energies and find…
We apply the self-interaction corrected local spin density %(SIC-LSD) approximation to study the electronic structure and magnetic properties of the spinel ferrites MnFe$_{2}$O$_{4}$, Fe$_{3}$O$_{4}$, CoFe$_{2}$O$_{4}$, and…
The inclusion of charging and spin-exchange interactions within the Universal Hamiltonian description of quantum dots is challenging as it leads to a non-Abelian action. Here we present an {\it exact} analytical solution of the probem, in…
We use spin-density-functional theory to study the spacing between conductance peaks and the ground-state spin of 2D model quantum dots with up to 200 electrons. Distributions for different ranges of electron number are obtained in both…
Quantum mechanical calculations of core electron binding energies (CEBEs) leading to 2p hole states are relevant to interpreting L-edge x-ray photo-electron spectroscopy (XPS), as well as higher edges. Orbital-optimized density functional…