Related papers: Exchange coupling in transition metal monoxides: E…
An efficient method to compute magnetic exchange interactions in systems with strong correlations is introduced. It is based on a magnetic force theorem which evaluates linear response due to rotations of magnetic moments and uses a novel…
Theoretical prediction of the 2nd-order magnetic transition temperature (TM) used to be arduous. Here, we develop a first principle-based, fully automatic structure-to-TM method for two-dimensional (2D) magnets whose effective Hamiltonians…
The superexchange intertacion in transition-metal oxides, proposed initially by Anderson in 1950, is treated using contemporary tight-binding theory and existing parameters. We find also a direct exchange for nearest-neighbor metal ions,…
In the framework of ab initio dynamical mean field theory for realistic electronic structure calculations a new perturbation scheme which combine the T-matrix and fluctuating exchange approximations has been proposed. This method is less…
The magnetic properties of the transition metal monoxides MnO and NiO are investigated at equilibrium and under pressure via several advanced first-principles methods coupled with Heisenberg Hamiltonian MonteCarlo. The comparative…
We perform first-principles calculations of multiferroic Ca$_3$CoMnO$_6$ and evaluate the exchange coupling constants using the Green's function method. We clarify the effect of intra-chain and inter-chain exchange interactions on magnetic…
Density-functional studies of the electronic structures and exchange interaction parameters have been performed for a series of ferromagnetic full Heusler alloys of general formula Co$_2$MnZ (Z = Ga, Si, Ge, Sn), Rh$_2$MnZ (Z = Ge, Sn, Pb),…
The thermodynamics of the antiferromagnetic ordering transition in NiO and the photoelectron spectra in the antiferromagnetic phase are studied by the Variational Cluster Approximation. Using realistic Racah parameters to describe the…
Because of large spatial separation of the Mn atoms in Heusler alloys the Mn 3d states belonging to different atoms do not overlap considerably. Therefore an indirect exchange interaction between Mn atoms should play a crucial role in the…
Density functional theory augmented with Hubbard-$U$ corrections (DFT+$U$) is currently one of the widely used methods for first-principles electronic structure modeling of insulating transition metal oxides (TMOs). Since $U$ is relatively…
The classical Heisenberg model is applied in a Monte Carlo study to investigate the distance dependence of the indirect nearest neighbor (NN) exchange and next-nearest neighbor (NNN) superexchange interaction in EuO, EuS, EuSe and EuTe. For…
Using a combination of local spin density and Hubbard 1 approximations we study the mechansim of exchange interacion in EuX (X=O, S, Se and Te). We reproduce known experimental results about bulk modulus, critical pressure for structural…
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…
We report on Monte Carlo studies of the kinetic exchange model for (III,Mn)V ferromagnetic semiconductors in which S=5/2 local moments, representing Mn^{2+} ions, are exchange coupled to band electrons. We treat the Mn^{2+}$ spin…
Employing first-principles electronic structure calculations in conjunction with the frozen-magnon method we study the effective exchange interactions and spin waves in local moment ferromagnets. As prototypes we have chosen three…
First principles density functional theory based calculations have been carried out to predict the effects of Mn replacement by Fe and Cr on electronic as well as magnetic properties of Pt$_{2}$MnGa as well as Ni$_{2}$MnGa. All the…
We provide a complete and systematic first-principles study of the thermodynamic stability, structural parameters, and magnetic properties of the T1 non-collinear antiferromagnetic L1$_2$-IrMn$_3$ surface and L1$_2$-IrMn$_3$/Fe…
We develop a procedure to determine the portion of exact Hartree-Fock exchange interaction contained in a hybrid density functional to treat the range of electronic correlation governing the physics of a system as a function of a…
We calculate the electronic and atomic structure of (MnO)n (n=1-4) using the HF exchange, VWN, PBE and B3LYP exchange-correlation functionals. We also perform diffusion Monte Carlo calculation to evaluate more accurate energies. We ompare…
Employing first principles electronic structure calculations in conjunction with the frozen-magnon method we calculate exchange interactions, spin-wave dispersion, and spin-wave stiffness constants in inverse-Heusler-based spin gapless…