Related papers: Correlation and surface effects in Vanadium Oxides
We have extended the validity of the correlation between the surface 3d-core-level shift (SCLS) and the surface d band shift (SDBS) to the entire 4d transition metal series and to the neighboring elements Sr and Ag via accurate…
We study the interaction energy between two surfaces, one of them flat, the other describable as the composition of a small-amplitude corrugation and a slightly curved, smooth surface. The corrugation, represented by a spatially random…
III-nitride wide bandgap semiconductors exhibit large exciton binding energies, preserving strong excitonic effects at room temperature. On the other hand, semiconducting two-dimensional (2D) materials, including MoS$_2$, also exhibit…
We develop a theory for electron-electron interaction-induced many-body effects in three dimensional (3D) Weyl or Dirac semimetals, including interaction corrections to the polarizability, electron self-energy, and vertex function, up to…
We study the effect of coupling an electronic reservoir to a Hubbard model and to a Dimer Hubbard Model. This is motivated by recent experiments on the effect of illumination on the insulator-metal transition in a vanadium oxides and…
The sensitivity of Density Functional Theory plus Dynamical Mean Field Theory calculations to different constructions of the correlated orbitals is investigated via a detailed comparison of results obtained for the quantum material…
X-ray absorption spectroscopy is a well established tool for obtaining information about orbital and spin degrees of freedom in transition metal- and rare earth-compounds. For this purpose usually the dipole transitions of the L- (2p to 3d)…
Although strong modulation of interfacial electron concentrations by the relative acidity of surface additives has been suggested, direct observation of corresponding changes in surface conductivity, crucial for understanding the role of…
We construct a variational wave function for inhomogeneous weakly interacting Bose--Einstein condensates beyond the mean-field approximation by incorporating $3/2$-body correlations. From our numerical results calculated for a system…
We consider a multiband Hubbard model $H_m$ for Cu and O orbitals in Ba$_{2-x}$Sr$_x$CuO$_{3+\delta}$ similar to the tree-band model for two-dimensional (2D) cuprates. The hopping parameters are obtained from maximally localized Wannier…
In this work we have employed density-functional theory with hybrid functionals to investigate the atomic and electronic structure of bare and hydrogenated Co doped ZnO nanowires. We find that in the absence of passivation on the nanowire…
The spin-density wave (SDW) state in thin chromium films is well known to be strongly affected by proximity effects from neighboring layers. To date the main attention has been given to effects arising from exchange interactions at…
Evidence of curvature effects on the interaction and binding of silver clusters on folded graphitic surfaces has been shown from both experiment and theory. Density Functional Theory (DFT) calculations within the local density and…
A temperature dependent bulk viscosity coefficient is used in 3+1D hydrodynamic simulations. I study the effect of the increase of bulk viscosity around the critical temperature on the system dynamics in central Pb+Pb collisions at…
Layered van der Waals (vdW) magnetic materials have attracted significant research interest to date. In this work, we employ the first-principles many-body perturbation theory to calculate excited-state properties of a prototype vdW magnet,…
The effect of random surface roughness on quantum size effect in thin films is discussed. The conductivity of quantized metal films is analyzed for different types of experimentally identified correlation functions of surface…
Negative magnetoresistance is one of the manifestations of the chiral anomaly in Weyl semimetals. The magneto-optical conductivity also shows transitions between Landau levels that are not spaced as in an ordinary electron gas. How are such…
Non-van der Waals two-dimensional (2D) materials derived from strongly bonded non-layered crystals have recently emerged as a novel and rising platform for nanoscale research. While uncovering and tuning their (opto-)electronic, catalytic,…
Flat-band systems have attracted significant attention as platforms for studying strongly correlated electron physics, where the dominance of electron-electron interactions over kinetic energy gives rise to a variety of emergent phenomena.…
We have measured the V 2p3/2 and O 1s x-ray absorption spectra of single crystal V2O5 and V6O13 and compared to linear combinations of atomic orbitals (LCAO) density of states (DOS) calculations. The spectra change dramatically with…