Related papers: The 3d-electron states in FeBr2
The electronic structures, charge and spin dynamics of the cobalt pnictide compounds ACo2As2 (A=Ba, Sr, Ca) in the paramagnetic state are investigated by using density functional theory combined with dynamical mean-field theory. In contrast…
Energies and wave functions of edge states in twodimensional electron gas are evaluated for a finite step potential barrier model. The spectrum, instead of smooth bending of Landau branches in the vicinity of the barrier acquires a steplike…
We present density functional theory (DFT) calculations and a full set of X-ray spectra (resonant inelastic X-ray scattering and X-ray photoelectron spectra) measurements of single crystal CaFe2As2. The experimental valence band spectra are…
We report angle-resolved photoemission spectroscopy and first-principles numerical calculations for the band structure evolution of the 3d heavy-fermion compound CaCu3Ru4O12. Below 200 K, we observed an emergent hybridization gap between…
Our success in description of recent electron-spin-resonance results on Mott insulator LaCoO3, Phys. Rev. B 67 (2003) 172401, lies in taking into account strong electron correlations among d electrons and the relativistic spin-orbit…
The ground state structure of few-electron concentric double quantum rings is investigated within the local spin density approximation. Signatures of inter-ring coupling in the addition energy spectrum are identified and discussed. We show…
Atomically-thin magnetic crystals have been recently isolated experimentally, greatly expanding the family of two-dimensional materials. In this Article we present an extensive comparative analysis of the electronic and magnetic properties…
The properties of UO$_{2}$ result from rich $f$-electron physics, including electronic Coulomb interactions, spin-orbit and crystal field effects, as well as inter-ionic multipolar coupling. We present a comprehensive theoretical study of…
We study a class of exactly solvable models for strongly correlated electrons, defined on a set of N cells, and with infinite on-site repulsion on part of the sites of each cell. For 2N or more electrons the exact ground state is known. We…
We study itinerant ferromagnetism in a $t_{2g}$ multi-orbital Hubbard system in the cubic lattice, which consists of three planar oriented orbital bands of $d_{xy}$, $d_{yz}$, and $d_{zx}$. Electrons in each orbital band can only move…
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…
High-resolution hard X-ray photoemission measurements have been performed to clarify the electronic structure originating from the strong correlation between electrons in bulk Ce 3$d$ core-level spectra of CeNi$_{1-x}$Co$_x$Ge$_2$ (0 $\leq$…
We study possible quantum states of two correlated electrons in a two-dimensional crystal and find a metastable energy band of the electron pair between the two lowest single-electron bands. These metastable states result from the interplay…
First principles calculations were performed to study the ground state electronic properties of BaFeO3 (BFO) within the density functional theory (DFT). Adopting generalized gradient approximation (GGA) exchange and correlation functional…
We present results of all-electron electronic structure calculations for the recently discovered d electron heavy fermion compound LiV_2O_4. The augmented spherical wave calculations are based on density functional theory within the local…
We construct a simple model for electrons in a three-dimensional crystal where a combination of short-range hopping and spin-orbit coupling results in nearly flat bands characterized by a non-trivial Z2 topological index. The flat band is…
The electronic structure of the single molecule magnet system M[Fe(L)2]3*4CHCl3 (M=Fe,Cr; L=CH3N(CH2CH2O)2) has been studied using X-ray photoelectron spectroscopy, X-ray absorption spectroscopy, soft X-ray emission spectroscopy, and…
The electronic structure and magnetic properties of CaCr$\mathrm{O}_3$ have been calculated by two methods, including hybrid-exchange density-function theory and density-functional theory + $U$. The computed densities of states from both of…
We have examined theoretically the electronic band structure and Fermi surface of tetragonal low-temperature superconductor Bi2Pd. Our main results are that (i) the Pd 4d and Bi 6p states determine the main peculiarities of the…
The influence of disorder and interaction on the ground state polarization of the two-dimensional (2D) correlated electron gas is studied by numerical investigations of unrestricted Hartree-Fock equations. The ferromagnetic ground state is…