Related papers: Issues with J-dependence in the LSDA+U method for …
We present a theoretical approach to calculate the molecular magnetic anisotropy parameters, $D_M$ and $E_M$ for single molecule magnets in any eigenstate of the exchange Hamiltonian, treating the anisotropy Hamiltonian as a perturbation.…
Motivated by recent experiments on volborthite single crystals showing a wide 1/3-magnetization plateau, we perform microscopic modeling by means of density functional theory (DFT) with the single-crystal structural data as a starting…
In low-temperature anti-ferromagnetic LaMnO$_{3}$, strong and localized electronic interactions among Mn 3d electrons prevent a satisfactory description from standard local density and generalized gradient approximations in density…
In 3d-electron magnetic systems, the magnetic structures that transform each other by spin rotation have very close degenerate energies due to small spin-orbit coupling and can be easily controlled by chemical substitution and external…
Twisted structures of chiral cubic ferromagnetics MnSi and Cu$_2$OSeO$_3$ can be described both in the frame of the phenomenological Ginzburg-Landau theory and using the microscopical Heisenberg formalism with a chirality brought in by the…
Mapping the magnetic exchange interactions from model Hamiltonian to density functional theory is a crucial step in multi-scale modeling calculations. Considering the usual magnetic force theorem but with arbitrary rotational angles of the…
We perform charge density functional theory plus $U$ calculation of LaMnO$_3$. While all the previous calculations were based on spin density functionals, our result and analysis show that the use of spin-unpolarized charge-only density is…
Using the spin-spiral formulation of the tight-binding linear muffin-tin orbital method, the principal components of the exchange stiffness tensor are calculated for typical hard magnets including tetragonal CoPt-type and hexagonal YCo5…
The spin-1/2 alternating Heisenberg chain system Na$_3$Cu$_2$SbO$_6$ features two relevant exchange couplings: $J_{1a}$ within the structural Cu$_2$O$_6$ dimers and $J_{1b}$ between the dimers. Motivated by the controversially discussed…
The metallic oxide RuO$_2$ hosts a fascinating edge case of magnetism: while nonmagnetic in ideal bulk material, density functional theory (DFT) predicts an altermagnetic ground state within the DFT$+U$ method. The magnetic state of…
We analyze possible ways to calculate magnetic exchange interactions within the density functional theory plus dynamical mean-field theory (DFT+DMFT) approach in the paramagnetic phase. Using the susceptibilities obtained within the ladder…
The results of calculations of nuclear magnetic resonance (NMR) parameters for the lead halides is reported in this paper. The results are obtained by using four-component methods. The use of the nonrelativistic L\'evy-Leblond Hamiltonian…
The calculation of magnetic anisotropy constants is performed beyond the point charge model for a continuous charge density distribution of screening conduction electrons. An important role of the non-uniform electron density, in…
The magnetic state of UO$_2$ was determined experimentally to be anti-ferromagnetic. Starting from this experimental fact, researchers have calculated other properties within the Hubbard-corrected density-functional theory, DFT+U. Up to…
We compute the spin susceptibility of the two-dimensional Hubbard model away from half-filling, and analyze the impact of frequency dependent vertex corrections as obtained from the dynamical mean field theory (DMFT). We find that the local…
A procedure is outlined for the determination of magnetic exchange constants in anisotropic perovskite anitferromagnets using powder inelastic neutron scattering. Spin wave densities-of-states are measured using time-of-flight inelastic…
We present here a study of the magnetic properties of the antiferromagnetic dimer material CuVOF$_4$(H$_2$O)$_6\cdot$H$_2$O, in which the dimer unit is composed of two different $S = 1/2$ species, Cu(II) and V(IV). An applied magnetic field…
The single-molecule magnet $\mathrm{[Ni(hmp)(MeOH)Cl]_4}$ is studied using both density functional theory (DFT) and the DFT+U method, and the results are compared. By incorporating a Hubbard-U like term for both the nickel and oxygen atoms,…
Spins in molecular magnets can experience both anisotropic exchange interactions and on-site magnetic anisotropy. In this paper we study the effect of exchange anisotropy on the molecular magnetic anisotropy both with and without on-site…
A nonlocal Landau-type free energy functional of the spin density is developed to model the large variety of magnetic states which occur in the magnetic field-temperature phase diagram of magnetoelectric CuFeO$_2$. Competition among…