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The semimetallic Group V elements display a wealth of correlated electron phenomena due to a small indirect band overlap that leads to relatively small, but equal, numbers of holes and electrons at the Fermi energy with high mobility. Their…
We propose a simple rule for finding Dirac cone electronic states in solids, that is neglecting those lattice atoms inert to the particular electronic bands, and pursuing the two dimensional (2D) graphene-like quasi-atom lattices with s-…
Recently, superconductivity was discovered at very low densities in slightly misaligned graphene multilayers. Surprisingly, despite extremely low electronic density (about $10^{-4}$ electrons per unit cell), these systems realize…
We present a comprehensive first--principles study of the structural stability and superconducting behavior of Li$_2$PdH$_2$ under high pressure. Using random structure searching and phonon calculations, we identify a pressure--induced…
The argyrodite sulfides are getting more and more attractive as highly promising solid-state electrolytes (SSEs) for high-performance all-solid-state batteries (ASSBs), owing to their high ionic conductivity, adequate plasticity, and decent…
Hydrogen-rich materials are the most promising candidates for high-temperature conventional superconductors under ambient pressure. Multinary hydrides have abundant structural configurations and are more promising to find high-temperature…
We observe superconductivity below a critical temperature TC = 1.8 K in single-crystal Ir3Te8, which also exhibits normal-state diamagnetism and a linear temperature dependence of electrical resistivity for a wide temperature interval, 20 K…
The newly discovered BaPt$_2$As$_2$ shows a structural distortion at around 275~K, followed by the emergence of superconductivity at lower temperatures. Here we identify the presence of charge density wave (CDW) order at room temperature…
We investigated the precise crystal structures and electronic states in a quasi-two-dimensional molecular conductor ${\alpha}$-(BETS)$_2$I$_3$ at ambient pressure. The electronic resistivity of this molecular solid shows metal-to-insulator…
Pressure as a clean and efficient tool can bring about unexpected extraordinary physical and chemical properties of matters. The recent discoveries of superconductivity at nearly room temperature in hydrides highlight the power of pressure…
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…
High-temperature high-pressure superconducting hydrides are typically characterized by cage-like hydrogenic lattices filled with electropositive metal atoms. Here, density functional theory based evolutionary crystal structure searches find…
We report the synthesis and crystal structures of three new superconducting iron-platinum arsenides (CaFe1-xPtxAs)10Pt4-yAs8 (x = 0-0.15, y = 0-0.4). The structures are stacking variants of FeAs- and slightly puckered Pt4-yAs8-layers with…
The metal-semiconductor-metal transition in dense lithium is considered as an archetype of interplay between interstitial electron localization and delocalization induced by compression, which leads to exotic electride phases. In this work,…
We calculated the superconductivity properties of alkali metals under high pressure using the results of band theory and the rigid-muffin-tin theory of Gaspari and Gyorffy. Our results suggest that at high pressures Lithium, Potassium,…
Using the data on the superconducting critical temperature ($T_{C}$) for a number of metal hydrides, we found a rule that makes it possible to predict the maximum $T_{C}$ based only on the information about the electronic structure of metal…
We theoretically study intrinsic superconductivity in doped Dirac semimetals. Dirac semimetals host bulk Dirac points, which are formed by doubly degenerate bands, so the Hamiltonian is described by a $4 \times 4$ matrix and six types of…
Since the discovery of high-temperature superconductivity (SC) in quasi-two-dimensional copper oxides, a few layered compounds, which bear similarities to the cuprates, have also been found to host unconventional SC. Our recent observation…
The recent discovery of a superconductivity signature in La3Ni2O7-{\delta} under a pressure of 14 GPa, with a superconducting transition temperature of around 80 K, has attracted considerable attention. An important aspect of investigating…
A lithium-doped magnesium hydride Li$_2$MgH$_{16}$ was recently reported [Y. Sun $et$ $al$., Phys. Rev. Lett. {\bf 123}, 097001 (2019)] to exhibit the highest ever predicted superconducting transition temperature $T_{\rm c}$ under high…