相关论文: Electronic Structure Calculations of Magnetic Exch…

Using a density functional method with explicit account for strong Coulomb repulsion within the 4f shell, we calculate effective exchange parameters and the corresponding ordering temperatures of the (ferro)magnetic insulating Eu…

The pressure- and anion-dependent electronic structure of EuX (X=Te, Se, S, O) monochalcogenides is probed with element- and orbital-specific X-ray absorption spectroscopy in a diamond anvil cell. An isotropic lattice contraction enhances…

An ab initio study of magnetic exchange interactions in antiferromagnetic and strongly correlated 3d transition metal monoxides is presented. Their electronic structure is calculated using the local self-interaction correction approach,…

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…

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…

We formulate a low-energy theory for the magnetic interactions between electrons in the multi-band Hubbard model under non-equilibrium conditions determined by an external time-dependent electric field which simulates laser-induced spin…

We consider the electronic structure of, and magnetic exchange (spin) interactions between, nominally nonmagnetic Eu^3+ ions (4f^6, S=3, L=3, J=0) within the context of the rocksalt structure compounds EuN and EuP. Both compounds are ionic…

The electronic structure of the cubic and (high pressure) hexagonal phases of Eu2O3 have been investigated by mean of full potential linearized augmented plane wave calculations, within the LDA+U method. For the cubic phase, the comparison…

We present first-principles investigation of the electronic structure and magnetic properties of uranium monochalcogenides: US, USe, UTe. The calculations were performed by using recently developed LDA+U+SO method in which both Coulomb and…

The evolution of the thermopower EuCu{2}(Ge{1-x}Si{x}){2} intermetallics, which is induced by the Si-Ge substitution, is explained by the Kondo scattering of conduction electrons on the Eu ions which fluctuate between the magnetic 2+ and…

A new method of computing multipolar exchange interaction in spin-orbit coupled systems is developed using multipolar tensor expansion of the density matrix in LDA+U electronic structure calculation. Within mean-field approximation,…

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),…

We build a microscopic model to study the intra- and inter-layer superexchange due to electrons hopping in chromium trihalides ($\mathrm{CrX}_3$, X= Cl, Br, and I). In evaluating the superexchange, we identify the relevant intermediate…

Single molecule magnets and single spin centers can be individually addressed when coupled to contacts forming an electrical junction. In order to control and engineer the magnetism of quantum devices, it is necessary to quantify how the…

The electronic and magnetic properties of transition metal oxyhalide compound Co2TeO3Cl2 is investigated using first principle calculations within the framework of density functional theory. In order to find underlying spin lattice of this…

Competing exchange interactions can produce complex magnetic states together with spin-induced electric polarizations. With competing interactions on alternating triangular and kagome layers, the swedenborgite CBO may have one of the…

The electronic structure of Nickel dichalcogenides, NiS$_2$ and NiSe$_2$, in monolayer form, is studied employing first-principles methods. We assess the importance of band ordering, covalency and Coulomb interactions in the ground state of…

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…

Low dimensional magnetism has been powerfully boosted as a promising candidate for numerous applications. The stability of the long-range magnetic order is directly dependent on the electronic structure and the relative strength of the…

The electronic structure of some europium chalcogenides and pnictides is calculated using the {\it ab-initio} self-interaction corrected local-spin-density approximation (SIC-LSD). This approach allows both a localised description of the…