Related papers: Electronic structure of the CuO monolayer in the p…
The dependence of the energies and orbital structure of local states in the CuO monolayer on intra- and interatomic Coulomb interactions on copper and oxygen orbitals is studied. The electronic system is described within the eight-band p-d…
We report the electronic structure of monoclinic CuO as obtained from first principles calculations utilizing density functional theory plus effective Coulomb interaction (DFT + U) method. In contrast to standard DFT calculations taking…
The electronic structure of the $(2\sqrt{2}\times\sqrt{2})R45^{\circ}$ O/Cu(001) system has been calculated using locally self-consistent, real space multiple scattering technique based on first principles. Oxygen atoms are found to perturb…
On the example of TiO$_4$ layer (such as realized in Sr$_2$TiO$_4$) we study electronic structure of multi-band $d-p$ models describing transition metal perovskites. In agreement with the experiment, the studied system is predicted to be a…
The quasiparticle band structures of nonmagnetic monoxides, MO (M=Mg, Ca, Ti, and V), are calculated by the GW approximation. The band gap and the width of occupied oxygen 2p states in insulating MgO and CaO agree with experimental…
We discuss a general approach to a realistic theory of the electronic structure in materials containing correlated d- or f- electrons. The main feature of this approach is the taking into account the energy dependence of the electron…
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…
Effects of Coulomb correlation on LaOFeAs electronic structure have been investigated by LDA+DMFT(QMC) method. The calculation results show that LaOFeAs is in the regime of intermediate correlation strength with significant part of the…
Recently fabricated InSe monolayers exhibit remarkable characteristics that indicate the potential of this material to host a number of many-body phenomena. Here, we consistently describe collective electronic effects in hole-doped InSe…
A study is presented of the electronic band structure and optical absorption spectrum of monolayer WSe$_2$ using an all-electron quasiparticle self-consistent $GW$ approach, QS$G\hat W$, in which the screened Coulomb interaction $\hat W$ is…
The electronic properties of single-layer antimony are studied by a combination of first-principles and tight-binding methods. The band structure obtained from relativistic density functional theory is used to derive an analytic…
We obtain the electronic states and structures of two-dimensional cobalt oxides, Na$_{x}$CoO$_{2}$ (x=0, 0.35, 0.5 and 0.75) by utilizing the full-potential linear muffin-tin orbitals (FP-LMTO) methods, from which some essential electronic…
Quasiparticle interference has been used frequently for the purpose of unraveling the electronic states in the vicinity of the Fermi level as well as the nature of superconducting gap in the unconventional superconductors. Using the…
We propose a device for studying the Fermi-Hubbard model with long-range Coulomb interactions using an array of quantum dots defined in a semiconductor two-dimensional electron gas system. Bands with energies above the lowest energy band…
A multiband CuO Hubbard model is studied which incorporates long-range (LR) repulsive Coulomb interactions. In the atomic limit, it is shown that a charge-transfer from copper to oxygen ions occurs as the strength of the LR interaction is…
The locally self-consistent real space multiple scattering technique has been applied to calculate the electronic structure and chemical binding for the c(2x2)O/Cu(001) system, as a function of $d_{O-Cu1}$ -- the height of oxygen above the…
The three band p-d model of strongly correlated electrons interacting with optical phonon via diagonal and off-diagonal electron-phonon interaction is considered within cluster perturbation theory. At first step the exact diagonalization of…
$\mathrm{CuO}$ atomic thin monolayer ($\mathrm{mlCuO}$) was synthesized recently. Interest in the $\mathrm{mlCuO}$ is based on its close relation to $\mathrm{CuO_2}$ layers in typical high temperature cuprate superconductors. Here, we…
The effective on-site Coulomb interaction (Hubbard $U$) between localized \textit{d} electrons in 3\textit{d}, 4\textit{d}, and 5\textit{d} transition metals is calculated employing a new parameter-free realization of the constrained…
We investigate the electronic states of the CoO_2 plane in the layered cobalt oxides Na_{0.5}CoO_{2} using the realistic 11 band d-p model on a two-dimensional triangular lattice. Effects of the Coulomb interaction on a Co site: the intra-…