相关论文: Hyperfine interactions at lanthanide impurities in…
The influence of vacancies and interstitial atoms on magnetism in Pu has been considered in frames of the Density Functional Theory (DFT). The relaxation of crystal structure arising due to different types of defects was calculated using…
Density functional band calculations have been performed to study LaNiO$_3$/LaAlO$_3$ superlattices. Motivated by recent experiments reporting the magnetic and metal-insulator phase transition as a function of LaNiO$_3$ layer thickness, we…
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…
Using density functional plus dynamical mean-field theory method (DFT+DMFT) with full self-consistency over the charge density, we study the effect of electronic correlations on the electronic structure, magnetic properties,…
The calculation of interatomic magnetic exchange interactions entering the Heisenberg model from the standpoint of the density functional theory (DFT) is outlined for two Fe-based molecular magnets: a trinuclear complex with a Schiff base…
The ab initio computational method known as Hubbard-corrected density functional theory (DFT+$U$) captures well ground electronic structures of a set of solids that are poorly described by standard DFT alone. Since lattice dynamical…
Using the density matrix renormalization group algorithm, we investigate the lattice model for spinless fermions in one dimension in the presence of a strong interaction and disorder. The phase sensitivity of the ground state energy is…
An influence of high magnetic fields on hyperfine interaction in the rare-earth ions with non-magnetic ground state (Van Vleck ions) is theoretically investigated for the case of $Tm^{3+}$ ion in axial symmetrical crystal electric field…
The simultaneous presence of a Fe-related spin-density wave and antiferromagnetic order of Eu$^{2+}$ moments ranks EuFe$_2$As$_2$ among the most interesting parent compounds of iron-based pnictide superconductors. Here we explore the…
Half-metallic ferromagnets like the full Heusler compounds with formula X$_2$YZ are supposed to show an integer value of the spin magnetic moment. Calculations reveal in certain cases of X = Co based compounds non-integer values, in…
Electronic structure calculations of the Verwey ground state of magnetite, Fe3O4, using density functional theory with treatment of on-site Coulomb interactions (DFT+U scheme) are reported. These calculations use the recently-published…
This paper reports calculations for compressed Ce (4f^1), Pr (4f^2), and Nd (4f^3) using a combination of the local-density approximation (LDA) and dynamical mean field theory (DMFT), or LDA+DMFT. The 4f moment, spectra, and the total…
Hybrid density functionals, which replaces a fraction of density functional theory (DFT) exchange with exact Hartree-Fock (HF) exchange, have been used to study the structural, magnetic, and electronic properties of delta-Plutonium. The…
Defect-induced magnetic moments are at the center of the research effort on spintronic applications of graphene. Here we study the problem of a nonmagnetic impurity in graphene with a new theoretical method, inhomogeneous cluster dynamical…
We study the density of states of two-dimensional electron gas in magnetic field with scattering on point-like impurities that are uniformly distributed along the sample. We show that the electron-impurity interaction completely lifts the…
We study the influence of pentagons, dislocations and other topological defects breaking the sublattice symmetry on the magnetic properties of a graphene lattice in a Hartree Fock mean field scheme. The ground state of the system with a…
Multipolar magnetic phases in correlated insulators represent a great challenge for Density Functional Theory (DFT) due to the coexistence of intermingled interactions, typically spin-orbit coupling, crystal field and complex non-collinear…
We estimate theoretically the strength of the local Coulomb interaction for the Fe 3d and Ce 4f shells in the REFeAsO compunds. In LaFeAsO and CeFeAsO we obtain values of the local Coulomb interaction parameter U for both Fe and Ce which…
We present a calculation of the modulation in the Local Density Of electronic States (LDOS) caused by an impurity in graphene in the presence of external magnetic field. We focus on the spatial Fourier Transform (FT) of this modulation…
The decay rate of an interstitial two-level spin impurity, located in the center of a unit cell of an anisotropic ferromagnetic lattice subjected to an external magnetic field is derived. The impurity is coupled to nearest-neighbor spins…