Related papers: Correlation and surface effects in Vanadium Oxides
Heterostructures are ubiquitous in many optoelectronic devices and as photocatalysts. One of the key features of a heterojunction is the proper band alignment between the two materials. Estimation of the correct relative band positions with…
Single crystals of the perovskite-type $3d^{1}$ metallic alloy system Ca$_{1-x}$Sr$_x$VO$_3$ were synthesized in order to investigate metallic properties near the Mott transition. The substitution of a Ca$^{2+}$ ion for a Sr$^{2+}$ ion…
Shubnikov-de-Haas oscillations were studied under high magnetic field in Bi$_2$Se$_3$ nanostructures grown by Chemical Vapor Transport, for different bulk carrier densities ranging from $3\times10^{19}\text{cm}^{-3}$ to…
Motivated by the discovery of high-temperature superconductivity in bilayer nickelate La$_3$Ni$_2$O$_7$ under pressure, we investigate the ground-state phase diagram and correlation effects using determinant quantum Monte Carlo simulations…
Fermi-surface deformations in strongly correlated metals, in comparison to results from band-structure calculations, are investigated. We show that correlation-induced interband charge transfers in multi-orbital systems may give rise to…
The calculated results of FeCl3 graphite intercalation compounds show the detailed features. The stage-1 FeCl3-graphite intercalation compounds present diversified electronic properties due to the intercalant. The first-principles…
A quasiparticle band structure of a single layer 2H-NbSe$_2$ is reported by using first-principles $GW$ calculation. We show that a self-energy correction increases the width of a partially occupied band and alters its Fermi surface shape…
Relating microstructure to properties, electromagnetic, mechanical, thermal and their couplings has been a major focus of mechanics, physics and materials science. The majority of the literature focuses on deriving homogenized constitutive…
The Mott insulator LaVO$_3$ is known to become metallic if La is replaced by small concentrations of Ca. Since surface quasi-particle spectra of various perovskites are more strongly correlated than their bulk spectra, the coexistence of a…
We studied the interaction between salts and surfactants on the water surface using heterodyne-detected vibrational sum frequency generation (HD-VSFG) spectroscopy. We used sodium dodecyl sulfate (SDS) as a prototype surfactant system at 75…
We studied the electronic structure of high quality Cr(110) films grown on W(110) surface employing photoemission spectroscopy. Experiments on the differently aged samples revealed distinct signatures of the surface and bulk features in the…
This article reports a concept of heat-induced topological modifications of non-layered WO 3 followed by successful synthesis of oxygen-vacant more-porous nanosheets with exposed active (002) facet. Experimental measurements and Density…
The pairing correlations in superfluid He-3 are strongly modified by quasiparticle scattering off a surface or an interface. We present theoretical results and predictions for the order parameter, the quasiparticle excitation spectrum and…
We demonstrate a method for measuring atom-surface interactions using transmission spectroscopy of thermal vapors confined in a wedged nano-cell. The wedged shape of the cell allows complementary measurements of both the bulk atomic vapor…
The aim of the present paper is to present a versatile scheme for the computation of optical properties of solids, with particular emphasis on realistic many-body calculations for correlated materials. Geared at the use with localized basis…
Using single-crystal organic field-effect transistors with the conduction channel exposed to environmental agents we have observed generation of electronic defects at the organic surface in the high-vacuum environment. Rapid decrease of the…
The influence of Coulomb correlation on magnetic and spectral properties in metallic rutile phase of vanadium dioxide is studied by state of the art LDA+DMFT method. Calculation results in strongly correlated metallic state with an…
Path-integral molecular dynamics simulations based on density functional theory employing exchange-correlation density functionals capable of treating nonlocal van der Waals (vdW) interactions self-consistently provide a remarkably accurate…
Band structure of metallic sodium cobaltate Na$_x$CoO$_2$ ($x$=0.33, 0.48, 0.61 0.72) has been investigated by local density approximation+Hubbard $U$ (LDA+$U$) method and within Gutzwiller approximation for the Co-$t_{2g}$ manifold.…
The structure and electronic properties of single Cu atoms, copper monolayers and thin copper films on the polar oxygen and zinc terminated surfaces of ZnO are studied using periodic density-functional calculations. We find that the binding…