Related papers: Electronic Structure of Lanthanum Hydrides with Sw…
We report the synthesis and characterization of (La0.9Y0.1)H10 superhydrides exhibiting coexisting cubic Fm-3m and hexagonal P63/mmc clathrate phases observed over the pressure range from 168 GPa down to 136 GPa. Using synchrotron-based…
High-temperature superconductivity (HTSC) remains one of the most challenging and fascinating mysteries in condensed matter physics. Recently, superconductivity with transition temperature exceeding liquid-nitrogen temperature is discovered…
Li2GeO3, a ternary electrolyte compound of Li+-based battery, presents the unusual essential properties. The main features are thoroughly explored from the first-principles calculations. The concise pictures, the critical orbital…
A new-type structural transition has been found in Li2RuO3 with honeycomb lattice of edge-sharing RuO6-octahedra. With decreasing temperature T, the electrical resistivity exhibits an anomalous increase at T=Tc~540 K, suggesting the (metal…
Recently superconductivity has been discovered at around 200~K in a hydrogen sulfide system and around 260~K in a lanthanum hydride system, both under pressures of about 200 GPa. These record-breaking transition temperatures bring within…
In strongly correlated transition metal dichalcogenides, an intricate interplay of polaronic distortions, stacking arrangement, and electronic correlations determines the nature of the insulating state. Here, we study the response of the…
The quasi-one-dimensional metallic system BaVS3 with a metal-insulator transition at T_MI=70 K shows large changes of the optical phonon spectrum, a central peak, and an electronic Raman scattering continuum that evolve in a three-step…
Based on ab initio density-functional-theory using generalized gradient approximation, we systematically study the optical and electronic properties of the insulating dense sodium phase (Na-hp4) reported recently [Ma \textit{et al.}, Nature…
We develop a procedure to determine the portion of exact Hartree-Fock exchange interaction contained in a hybrid density functional to treat the range of electronic correlation governing the physics of a system as a function of a…
We investigate the electronic properties of the LaAlO3/SrTiO3 interface using density functional theory. In contrast to previous studies, which relied on (semi-)local functionals and the GGA+U method, we here use a recently developed hybrid…
We report a theoretical study of the effects of electron correlations and structural confinement on the electronic properties and magnetic state of LaNiO3 (LNO) thin films epitaxially deposited on the (001) LaAlO3 (LAO) substrate. Using the…
Phosphorene, a single atomic layer of black phosphorus, has recently emerged as a new twodimensional (2D) material that holds promise for electronic and photonic technology. Here we experimentally demonstrate that the electronic structure…
Electronic properties of transition metal oxides at interfaces are influenced by strain, electric polarization and oxygen diffusion. Linear dichroism (LD) x-ray absorption, diffraction, transport and magnetization on thin La0.7Sr0.3MnO3…
We studied the changes in the electronic structure of V2O3 using a cluster model. The calculations included fluctuations from the coherent band in the metallic phase, and non-local Mott-Hubbard fluctuations in the insulating phase. The…
Palladium hydride is a model system for studying metal-hydrogen interactions. Yet, its bulk electronic structure has proven difficult to directly probe, with most studies to date limited to surface-sensitive photoelectron spectroscopy…
Interfacial charge transfer in oxide heterostructures gives rise to a rich variety of electronic and magnetic phenomena. Designing heterostructures where one of the thin-film components exhibits a metal-insulator transition opens a…
Recent studies of La$_3$Ni$_2$O$_7$ have identified a bilayer (2222) structure and an unexpected alternating monolayer-trilayer (1313) structure, both of which feature signatures of superconductivity near 80 K under high pressures. Using…
The discovery of superconductivity at 200 K in the hydrogen sulfide system at large pressures [1] was a clear demonstration that hydrogen-rich materials can be high-temperature superconductors. The recent synthesis of LaH$_{10}$ with a…
Rare-earth hydrides can exhibit high-temperature superconductivity under high pressure. Here, we apply a crystal structure prediction method to the current record-holding $T_c$ material, LaH$_{10}$, and a candidate for even higher $T_c$,…
The insulator-to-metal transition in dense fluid hydrogen is an essential phenomenon to understand gas giant planetary interiors and the physical and chemical behavior of highly compressed condensed matter. Using fast laser spectroscopy…