Related papers: Anisotropy and Magnetism in the LSDA+U Method
We present a first-principles theory of dynamical spin excitations in the presence of spin-orbit coupling. The broken global spin rotational invariance leads to a new sum rule. We explore the competition between the magnetic anisotropy…
Results from different sets of band calculations for undoped and doped HgBa$_2$CuO$_4$ show that small changes in localization can lead to very different ground states. The normal LDA results are compared with 'modified' LDA results, in…
To understand the effect of molecular environment on the electronic and magnetic properties of the single-molecule magnet (SMM) Mn$_{12}$, we explore two possible means for adding extra electrons to molecule. We explore both substitution of…
The intermediate valence of Ce in CeCo$_5$ challenges standard density functional theory (DFT) and static DFT+$U$ approaches, which fail to capture its magnetic properties. By combining DFT+$U$ with exact diagonalization of the Anderson…
Direction-dependent anisotropic exchange is a common feature of magnetic systems with strong spin-orbit coupling. Here we study the effect of such exchange upon macroscopic magnetic anisotropy for a face-centered-cubic model. By several…
Magnetic anisotropy in an antiferromagnet (AFM) with inversion symmetry breaking (ISB) is investigated. The magnetic anisotropy energy (MAE) resulting from the Rashba spin-orbit and s-d type exchange interactions is determined for two…
We investigate the magnetocaloric effect obtained by the rotation of a magnetic field applied to an exchange-coupled multilayer system composed of two different ferromagnetic (FM) materials. We specifically consider a system in which the…
The magnetic ground state of FeRh is highly sensitive towards the lattice constant. This, in addition to partially filled d-shells of Fe and Rh, posed a significant challenge for Density Functional Theory (DFT) calculations in the past.…
While LDA+U method is well established for strongly correlated materials with well localized orbitals, its application to weakly correlated metals is questionable. By extending the LDA Stoner approach onto LDA+U, we show that LDA+U enhances…
The variational theory of momentum dependent local-ansatz (MLA) has been generalized by introducing a hybrid (HB) wavefunction as a starting wavefunction, whose potential can flexibly change from the Hartree-Fock type to the alloy-analogy…
We present an approach that combines the local density approximation (LDA) and the dynamical mean-field theory (DMFT) in the framework of the full-potential linear augmented plane waves (FLAPW) method. Wannier-like functions for the…
We propose a method that incorporates explicit derivative discontinuity of the total energy with respect to the number of electrons and treats both delocalization and static correlation effects in density functional calculations. Our…
The hyperfine interactions at the uranium site in the antiferromagnetic USb2 compound were calculated within the density functional theory (DFT) employing the augmented plane wave plus local orbital (APW+lo) method. We investigated the…
A fundamental difference between antiferromagnets and ferromagnets is the lack of linear coupling to a uniform magnetic field due to the staggered order parameter. Such coupling is possible via the Dzyaloshinskii-Moriya (DM) interaction but…
We investigate the time-dependent Kondo effect in a single-molecule magnet (SMM) strongly coupled to metallic electrodes. Describing the SMM by a Kondo model with large spin S > 1/2, we analyze the underscreening of the local moment and the…
We present a method to constrain local charge multipoles within density-functional theory. Such multipoles quantify the anisotropy of the local charge distribution around atomic sites and can indicate potential hidden orders. Our method…
The development of new-generation permanent magnets is based on experimental efforts and innovative theoretical tools for modeling magnetic properties. Magnetocrystalline anisotropy energy (MAE) - one of the main intrinsic properties of…
An extended around mean field (AMF) functional for less localized $p$ electrons is developed to quantify the influence of electronic correlations in $\alpha$-Ga. Both the local density approximation (LDA) and generalized gradient…
The orbital contribution to the magnetic properties of Fe in systems of decreasing dimensionality (bulk, surfaces, wire and free clusters) is investigated using a tight-binding hamiltonian in an $s, p,$ and $d$ atomic orbital basis set…
We study the energy of a ferromagnetic/antiferromagnetic frustrated spin system with values on two disjoint circumferences of the 3-dimensional unit sphere in a one-dimensional and two-dimensional domain. It consists on the sum of a term…