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Density functional theory calculations within the generalized gradient approximation are employed to study the ground state of Co2FeAl. Various magnetic configurations are considered to find out its most stable phase. The ferromagnetic…
Anisotropic intersite exchange interactions in frustrated rare-earth magnets are difficult to assess both theoretically and experimentally. Here, we propose an ab initio force-theorem framework combining the quasi-atomic Hubbard-I approach…
We formulate the on-site occupation dependent exchange correlation energy and effective potential of hybrid functionals for localized states and connect them to the on-site correction term of the DFT+U method. Our derivation provides a…
We present a detailed first principles study of Fe-pnictides with particular emphasis on competing magnetic interactions, structural phase transition, giant magneto-elastic coupling and its effect on phonons. The exchange interactions…
A possible realization of Hall conductivity, quantized at odd integer factors of $e^2/h$ for graphene's honeycomb lattice is proposed. I argue that, in the presence of \emph{uniform} real and pseudo-magnetic fields, the valley degeneracy…
Recent experiments with ultracold lanthanide atoms which are characterized by a large magnetic moment have revealed the crucial importance of beyond-mean-field corrections in understanding the dynamics of the gas. We study how the presence…
We consider an Anderson lattice model with a spin 1/2 degenerated conduction electron band and localized ionic CEF-levels, classified according to the irreducible representation of the point group of the lattice. We present the…
In this work we propose a method for the structural relaxation of magnetic materials in the paramagnetic regime, in an adiabatic fast-magnetism approximation within the disordered local moment (DLM) picture in the framework of density…
While the Heisenberg model for magnetic Mott insulators on planar lattice structures is comparatively well understood in the case of transition metal ions, the intrinsic spin-orbit entanglement of 4f magnetic ions on such lattices shows…
We study the lattice dynamics of iron superconductor FeSe, and address the fundamental question of how important is proper description of fluctuating magnetic moments in metallic systems for phonon dispersion and phonon density of states.…
Clarifying the origin of nematic state in FeSe is one of urgent problems in the field of iron-based superconductivity. Motivated by the discovery of a nematic solution in the density-functional theory implemented by on-site Coulomb…
The electronic structure of the monoclinic structure of Fe$_3$O$_4$ is studied using both the local density approximation (LDA) and the LDA+$U$. The LDA gives only a small charge disproportionation, thus excluding that the structural…
Fourth-order strong-coupling degenerate perturbation theory is used to derive an effective low-energy Hamiltonian for the Kondo-lattice model with a depleted system of localized spins. In the strong-J limit, completely local Kondo singlets…
By employing a combined method of density functional theory and dynamical mean field theory (DFT+DMFT) we investigate the effect of electronic correlations on the magnetic and superconducting properties of the iron-based parent compound…
Pseudo-magnetic field (PMF) in deformed graphene has been proposed as a promising and flexible method to quantum-confine electronic states and create gaps in the local density of states. Motivated by this perspective, we numerically analyze…
We report a detailed theoretical study of the electronic structure, spectral properties, and lattice parameters of bulk FeSe under pressure using a fully charge self-consistent implementation of the density functional theory plus dynamical…
The density of states and differential entropy per particle are analyzed for Dirac-like electrons in graphene subjected to a perpendicular magnetic field and an in-plane electric field. For comparison, the derived density of states is…
The puzzling absence of Pu magnetic moments in a PuAm environment is explored using the self-consistent Dynamical Mean Field Theory (DMFT) calculations in combination with the Local Density Approximation. We argue that delta-Pu -Am alloys…
The effects of tetragonal strain on electronic and magnetic properties of strontium-doped lanthanum manganite, La_{2/3}Sr_{1/3}MnO_3 (LSMO), are investigated by means of density-functional methods. As far as the structural properties are…
We show that, when graphene is subjected to an appropriate one-dimensional external periodic potential, additional branches of massless fermions are generated with nearly the same electron-hole crossing energy as that at the original Dirac…