Related papers: Electronic Structure of Lanthanum Hydrides with Sw…
Recently it has been discovered that lanthanum, yttrium, and other metal hydride films show dramatic changes in the optical properties at the metal-insulator transition. Such changes on a high energy scale suggest the electronic structure…
We study the electronic structures and dielectric functions of the simple hydrides LiH, NaH, MgH2 and AlH3, and the complex hydrides Li3AlH6, Na3AlH6, LiAlH4, NaAlH4 and Mg(AlH4)2, using first principles density functional theory and GW…
The rare earth hydride YH$_{3-\delta}$ can be tuned through the metal-insulator transition both by changing $\delta$ and by illumination with ultraviolet light. The transition is dominated by strong electron-electron interactions, with…
We have calculated the electronic structure of V2O3 associated with the V3+ ions taking into account strong on-site electron correlations and the spin-orbit coupling. Closely lying 9 states of the subterm 3T1g are a physical reason for…
Reduced dimensionality and strong electronic correlations, which are among the most important ingredients for cupratelike high-Tc superconductivity, characterize also the physics of nickelate-based heterostructures. Starting from the…
Aluminum hydride (alane) AlH_3 is an important material in hydrogen storage applications. It is known that AlH_3 exists in multiply forms of polymorphs, where $\alpha$-AlH_3 is found to be the most stable with a hexagonal structure. Recent…
The electronic structure and thermodynamical properties of uranium trihydrides ($\alpha$-UH$_{3}$ and $\beta$-UH$_{3}$) have been studied using first-principles density functional theory. We find that inclusion of strong electronic…
With the recent report of near ambient superconductivity at room temperature in the N-doped lutetium hydride (Lu-H-N) system, the understanding of cubic Lu-H compounds has attracted worldwide attention. Generally, compared to polycrystal…
The optical/infrared properties of films of vanadium dioxide (VO2) and vanadium sesquioxide (V2O3) have been investigated via ellipsometry and near-normal incidence reflectance measurements from far infrared to ultraviolet frequencies.…
Transport in ultrathin films of LaNiO3 evolves from a metallic to a strongly localized character as the film's thickness is reduced and the sheet resistance reaches a value close to h/e2, the quantum of resistance in two dimensions. In the…
Yttrium can be loaded with hydrogen up to high concentrations causing dramatic structural and electronic changes of the host lattice. We report on angle-resolved photoemission experiments of the Y trihydride phase. Most importantly, we find…
Ti2O3 exhibits a unique metal-insulator transition (MIT) at approximately 450 K over a wide temperature range of ~ 150 K. This broad MIT accompanied by lattice deformation differs from the sharp MITs observed in most other transition-metal…
Density functional calculations of the electronic structure of the complex hydride NaAlH4 and the reference systems NaH and AlH3 are reported. We find a substantially ionic electronic structure for NaAlH4, which emphasizes the importance of…
Clarifying the electronic and magnetic properties of lutetium, lutetium dihydride, and lutetium oxide is very helpful to understand the emergent phenomena in lutetium-based compounds (such as room-temperature superconductivity). However,…
Optical conductivity spectra of cubic pyrochlore $Y_{2-x} Bi_x Ru_2 O_7$ (0.0$\leq ${\it x}$\leq $2.0) compounds are investigated. As a metal-insulator transition (MIT) occurs around {\it x}$=$0.8, large spectral changes are observed. With…
We investigate the influence of hydrogen on the electronic structure of a binary transition metallic glass of V$_{80}$Zr$_{20}$. We examine the hybridization between the hydrogen and metal atoms with the aid of hard x-ray photoelectron…
Heterostructuring provides different ways to manipulate the orbital degrees of freedom and to tailor orbital occupations in transition metal oxides. However, the reliable prediction of these modifications remains a challenge. Here, we…
The 3D ternary Li$_2$GeO$_3$ compound, which could serve as the electrolyte material in Li+-based batteries, exhibits an unusual lattice symmetry (orthorhombic crystal), band structure, charge density distribution and density of states. The…
Lanthanum hydride LaH$_{10}$ with a sodalitelike clathrate structure was experimentally realized to exhibit a room-temperature superconductivity under megabar pressures. Based on first-principles calculations, we reveal that the metal…
Electrical and optical properties of amorphous vanadium oxide thin films obtained by electrochemical anodic oxidation are studied. It is shown that under cathodic polarization the hydrogen insertion into vanadium oxide from an electrolyte…