Related papers: Electronic structure of CrN: A comparison between …
Effects of electron correlation on the electronic structure and magnetic properties of the Gd(0001) surface are investigated using of the full-potential linearized augmented plane wave implementation of correlated band theory ("LDA+U"). The…
In this article, we use hybrid density functional (HSE06) to study the crystal and electronic structures and optical properties of well known phase change memory material $\mathrm{Ge_{2}Sb_{2}Te_{5}}$. We calculate the structural…
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…
Using high-resolution angle-resolved photoemission spectroscopy (ARPES) and ab-initio calculation, we systematically investigate the electronic structure of the chiral helimagnet Cr1/3NbS2 and its temperature evolution. The comparison with…
We study the effect that the electron-electron interaction has on the properties of a multilayer electron system. We consider the case corresponding to filling factor unity in each layer. We find that as a function of the sample parameters…
The electronic structure of Pb$_{1-x}$Sn$_{x}$Te is studied by using the relativistic Korringa-Kohn-Rostoker Green function method in the framework of density functional theory. For all concentrations $x$, Pb$_{1-x}$Sn$_{x}$Te is a direct…
Based on spin-density functional theory we calculate the electronic structure of a tunnel junction consisting of two magnetic Fe layers separated by an insulating vacuum barrier selfconsistently. For the conductance the Landauer formula is…
A proper theoretical description of electronic structure of the 3d orbitals in the metal centers of functional metalorganics is a challenging problem. In this letter, we apply density functional theory and an exact diagonalization method in…
Accurately modeling the electronic structure of materials is a persistent challenge to high-throughput screening. A promising means of balancing accuracy against computational cost are non-self-consistent calculations with hybrid…
The electronic structure and magnetic properties of the graphene/Fe/Ni(111) system were investigated via combination of the density functional theory calculations and electron-spectroscopy methods. This system was prepared via intercalation…
We study the electronic band structure and the topological property of the twisted double bilayer graphene, or a pair of AB-stacked bilayer graphenes rotationally stacked on top of each other. We consider two different arrangements, AB-AB…
We interpret the optical spectra of $\alpha$-(BEDT-TTF)$_2M$Hg(SCN)$_4$ (M=NH$_4$ and Rb) in terms of a 1/4 filled metallic system close to charge ordering and show that in the conductivity spectra of these compounds a fraction of the…
The effect of electron correlation (EC) on the electronic structure in MgB$_2$, AlB$_2$ and ZrB$_2$, is studied by examining the partial density of states (PDOS) of B-2$p\sigma$ and $p\pi$ orbitals using the polarization dependence of x-ray…
In correlated electron materials, the application of many-body techniques for the study of interaction effects or unconventional superconductivity often requires the formulation of an effective low-energy model that contains only the…
The interplay between topological electronic structure and magnetism may result in intricate physics. In this work, we describe a case of rather peculiar coexistence or competition of several magnetic phases below a seemingly single…
The electronic structure of the heavy fermion compound CeB6 is probed by resonant inelastic soft X-ray scattering using photon energies across the Ce 3d and 4d absorption edges. The hybridization between the localized 4f orbitals and the…
The interplay between electronic eigenstates, spin, and orbital degrees of freedom, combined with fundamental breaking of symmetries is currently one of the most exciting fields of research. Multiferroics such as (GeMn)Te fulfill these…
We present a new method to compute the electronic structure of correlated materials combining the hybrid functional method with the dynamical mean-field theory. As a test example of the method we study cerium sesquioxide, a strongly…
Using first-principles density functional theoretical analysis, we predict coexisting ferroelectric and semi-metallic states in two-dimensional monolayer of h-NbN subjected to electric field and in-plane strain ($\epsilon$). At strains…
In order to model experimental non-resonant Raman optical activity, chemists must compute a host of second-order response tensors, (e.g. the electric-dipole magnetic-dipole polarizability) and their nuclear derivatives along a set of…