Related papers: Issues with J-dependence in the LSDA+U method for …
Charge density functional plus $U$ calculations are carried out to examine the validity of molecular $J_\text{eff}$=1/2 and 3/2 state in lacunar spinel GaM$_4$X$_8$ (M = Nb, Mo, Ta, and W). With LDA (spin-unpolarized local density…
Altermagnets host an array of magnetic multipoles, which are often visualized and studied in the reciprocal space. In the real space, the relative phase of the multipoles of the spin-density around atoms determines whether a system is an…
We put forward a scheme to study the anisotropic magnetic couplings in Sr2IrO4 by mapping fully relativistic constrained noncollinear density functional theory including an on-site Hubbard U correction onto a general spin model Hamiltonian.…
Noncollinear magnets are notoriously difficult to describe within first-principles approaches based on density-functional theory (DFT) because of the presence of low-lying spin excitations. At the level of ground-state calculations, several…
To investigate the magnetic properties of SmFe$_{12}$, we construct an effective spin model, where magnetic moments, crystal field (CF) parameters, and exchange fields at 0 K are determined by first principles. Finite temperature magnetic…
We extend the density functional perturbation theory formalism to the case of non-collinear magnetism. The main problem comes with the exchange-correlation (XC) potential derivatives, which are the only ones that are affected by the…
This article presents the results of several magnetic phases of doped La$_{2-x}$Sr$_x$CuO$_4$ using density-functional theory with an added Hubbard term (DFT+U). Doping factors from $x=0$ to 0.25 were examined. We found that a bond centered…
Monolayer MnBi$_{2}$Te$_{4}$ (MBT) is an intrinsically magnetic topological insulator whose magnetic response is strongly affected by strain and electron correlation. In density functional theory with an on-site Hubbard correction…
A new class of orbital-dependent exchange-correlation (xc) potentials for applications in noncollinear spin-density-functional theory is developed. Starting from the optimized effective potential (OEP) formalism for the exact exchange…
We investigate the bulk magnetic, electron paramagnetic resonance, and magneto-optical properties of {Ni4Mo12}, a magnetic molecule with antiferromagnetically coupled tetrahedral {Ni4Mo12} in a diamagnetic molybdenum matrix. The…
The solution of the mean spherical approximation (MSA) integral equation for isotropic multicomponent dipolar hard sphere fluids without external fields is used to construct a density functional theory (DFT), which includes external fields,…
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 Hohenberg-Kohn theorem of density functional theory (DFT) for the case of electrons interacting with an external magnetic field (that couples to spin only) is examined in more detail than previously. A unexpected generalization is…
Multi-center transition metal complexes (MCTMs) with magnetically interacting ions have been proposed as components for information processing devices and storage units. For any practical application of MCTMs as magnetic units, it is…
Recent studies have shown that the non-relativistic antiferromagnetic ordering could generate momentum-dependent spin splitting analogous to the Rashba effect, but free from the requirement of relativistic spin-orbit coupling. Whereas the…
We have performed a systematic study of the emergence of meta-stable states in density functional theory plus Hubbard U (DFT+U ) simulations of NiO, CoO, FeO. Particular attention is given to the spin-polarization of the…
We use first principles density functional theory to calculate electronic and magnetic properties of TiF3 using the full potential linearized augmented plane wave method. The LDA approximation predicts a fully saturated ferromagnetic metal…
By means of ab initio calculations based on the density functional theory we investigated magnetic phase diagram of ordered FePd$_3$ alloy as a function of external pressure. Considering several magnetic configurations we concluded that the…
We study the effects of the exchange interaction between an adsorbed magnetic atom with easy-axis magnetic anisotropy and the conduction-band electrons from the substrate. We model the system using an anisotropic Kondo model and we compute…
Density functional theory (DFT) has long struggled to treat light rare-earth magnetism. We show that this difficulty arises from an overestimate of the $4f$ charge asphericity, and thus the magnetic anisotropy energy, due to the inadequacy…