Related papers: Electronic Structure and Spectra of CuO

In the last decade, computational studies of liquid water have mostly concentrated on ground state properties. However recent spectroscopic measurements have been used to infer the structure of water, and the interpretation of optical and…

WTe$_2$ stands out as a semimetal presenting Fermi level quantum oscillations in most measured quantities under magnetic fields. However, the electronic band structure above and below the Fermi level has not been explored completely. Here…

We use microprobe Angle-Resolved Photoemission Spectroscopy (muARPES) to separately investigate the electronic properties of CuO2 planes and CuO chains in the high temperature superconductor, YBa2Cu4O8. In the CuO2 planes, a two dimensional…

The hole-doped NdNiO$_2$ layer deposited on the SrTiO$_{3}$ surface exhibits unconventional superconductivity. Here, we present a systematic study of the electronic and magnetic properties of the NdNiO$_2$ superconductor using the density…

Cuprate superconductors have attracted extensive attention due to high critical temperatures. Conventional cuprates typically contain perfect CuO$_2$ planes which are considered as a key factor to superconductivity since the…

Density functional theory (DFT) has been immensely successful in its ability to predict physical properties, and, in particular, structures of condensed matter systems. Here, however, we show that DFT qualitatively fails to predict the…

Novel imaging methods show that the mobile dopants in optimum doped La$_2$CuO$_{4+y}$ (LCO) get self-organized, instead of randomly distributed. Rigid-band models fail because of ordering of dopants and supercell calculations are required…

We present the electronic structure of Sr_{1-(x+y)}La_{x+y}Ti_{1-x}Cr_{x}O_{3} investigated by high-resolution photoemission spectroscopy. In the vicinity of Fermi level, it was found that the electronic structure were composed of a Cr 3d…

The correlated electronic structure of the submonolayer surface systems Sn/Si(111) and Sn/Ge(111) is investigated by density-functional theory (DFT) and its combination with explicit many-body methods. Namely, the dynamical mean-field…

Spin-polarized DFT has been used to perform a comprehensive study of the geometric structures and electronic properties for isolated M4X4 nano-clusters between their two stable isomers - a planar rhombus-like 2D structure and a cubane-like…

The widely-used Kohn-Sham implementation of density functional theory (DFT) maps a system of interacting electrons onto an auxiliary non-interacting one and is presumably inaccurate for strongly correlated materials. We present a concrete…

The cubic (c) and monoclinic (m) polymorphs of Gd2O3 were studied using the combined analysis of several materials science techniques - X-ray diffraction (XRD), scanning electron microscopy (SEM), X-ray photoelectron spectroscopy (XPS), and…

Motivated by the puzzling report of the observation of a ferromagnetic insulating state in LaMnO$_3$/SrTiO$_3$ heterostructures, we calculate the electronic and magnetic state of LaMnO$_3$, coherently matched to a SrTiO$_3$ square substrate…

In this work the electronic properties of Fe doped CuO thin films are studied by using a standard density functional theory. This approach is based on the abinitio calculations under the Korringa Kohn Rostoker coherent potential…

The electronic structures and optical properties of cubic HfO2 are calculated by means of generalized gradient approximation (GGA) +U approach. Without on-site Coulomb interactions, the band gap of cubic HfO2 is 2.92eV, much lower than the…

The thermodynamics of the antiferromagnetic ordering transition in NiO and the photoelectron spectra in the antiferromagnetic phase are studied by the Variational Cluster Approximation. Using realistic Racah parameters to describe the…

We investigate the electronic structure of BaIrO3, an interesting compound exhibiting charge density wave transition in its insulating phase and ferromagnetic transition at the same temperature, using full potential linearized augmented…

First-principles density functional theory (DFT) calculations of Lu-H-N compounds reveal low-energy configurations of Fm$\overline{3}$m Lu$_{8}$H$_{23-x}$N structures that exhibit novel electronic properties such as flat bands, sharply…

We present theoretical study of electronic structure (spectral functions and Fermi surfaces) for incommensurate pseudogap and charge density wave (CDW) and commensurate CDW phases of quasi two dimensional diselenides 2H-TaSe2 and 2H-NbSe2.…

We report on the electronic structure of the perovskite oxide CaCrO3 using valence-band, core-level, and Cr 2p - 3d resonant photoemission spectroscopy (PES). Despite its antiferromagnetic order, a clear Fermi edge characteristic of a metal…