Related papers: Anisotropy and Magnetism in the LSDA+U Method
We propose a method to determine the magnetic exchange interaction and on-site anisotropy tensors of extended Heisenberg spin models from density functional theory including relativistic effects. The method is based on the…
We implement extensive computer simulations to investigate the hysteresis characteristics in the ordered arrays ($l^{}_x\times l^{}_y$) of magnetic nanoparticles as a function of aspect ratio $A^{}_r=l^{}_y/l^{}_x$, dipolar interaction…
We investigate the behavior of three-dimensional (3D) exchange-correlation energy functional approximations of density functional theory in anisotropic systems with two-dimensional (2D) character. Using two simple models, quasi-2D electron…
Anisotropic magnetic exchange interactions lead to a surprisingly rich variety of the magnetic properties. Considering the spin orbit coupling (SOC) as perturbation, we extract the general expression of a bilinear spin Hamiltonian,…
A consistent picture on the mean-field level of the magnetic properties and electronic structure of the superconducting itinerant ferromagnet UGe$_2$ is shown to require inclusion of correlation effects beyond the local density…
We introduce a theoretical framework for computaions of anisotropic multipolar exchange interactions found in many spin--orbit coupled magnetic systems and propose a method to extract these coupling constants using a density functional…
In contrast to the original Kohn-Sham (KS) formalism, we propose a density functional theory (DFT) with fractional orbital occupations for the study of ground states of many-electron systems, wherein strong static correlation is shown to be…
The behaviour of ferromagnetic systems with single-ion anisotropies in more than one direction is investigated with many-body Green's function theory generalizing earlier work with uniaxial anisotropies only. It turns out to be of advantage…
Excitons in anisotropic two-dimensional (2D) materials, defined by direction-dependent effective masses, are of pronounced interest for their roles in excitonic and magneto-optical phenomena. A perpendicular magnetic field complicates the…
Pressure-induced changes in the magnetic and superconducting properties of a spin-triplet superconductor candidate UTe2 have attracted considerable interest, underscoring the need for microscopic theoretical insight. In this paper, we…
The electronic structure of lanthanide and actinide compounds is often characterized by orbital ordering of localized $f$-electrons. Density-functional theory (DFT) studies of such systems using the currently available LDA+$U$ method are…
Density functional theory (DFT) calculations of the energy of magnetic anisotropy for diluted ferromagnetic semiconductor GeMnTe were performed using using OpenMX package with fully relativistic pseudopotentials. The influence of hole…
Multipolar magnetic phases in correlated insulators represent a great challenge for Density Functional Theory (DFT) due to the coexistence of intermingled interactions, typically spin-orbit coupling, crystal field and complex non-collinear…
The problem of importance of strong correlations for the electronic structure, transport and magnetic properties of half--metallic ferromagnetic CrO_2 is addressed by performing density functional electronic structure calculations in the…
Transport properties in the Kondo regime of a nanosystem displaying uniaxial magnetic anisotropy (such as a magnetic molecule, magnetic adatom or quantum dot coupled to a localized magnetic moment) are analyzed theoretically. In particular,…
The results of the electronic structure calculations performed on SmN by using the LDA+U method with and without including the spin-orbit coupling are presented. Within the LDA+U approach, a N(2$p$) band polarization of $\simeq 0.3\ \mu_B$…
SmCo5 is an important hard magnetic material, due to its large magnetic anisotropy energy (MAE). We have studied the magnetic properties of SmCo5 using density functional theory (DFT) calculations where the Sm f-bands, which are difficult…
We develop a general formalism for analyzing the ferromagnetic resonance characteristics of a magnetic dimer consisting of two magnetic elements (in a horizontal or vertical configuration) coupled by dipolar interaction, taking account of…
Inelastic spin relaxation and spin splitting $\epsilon_{\mathrm{s}}$ in lateral quantum dots are studied in the regime of strong in-plane magnetic field. Due to both g-factor energy dependence and spin-orbit coupling $\epsilon_{\mathrm{s}}$…
An attractive feature of magnetic adatoms and molecules for nanoscale applications is their superparamagnetism, the preferred alignment of their spin along an easy axis preventing undesired spin reversal. The underlying magnetic anisotropy…