Related papers: As-Li electrides under high pressure: superconduct…
Binary metal sulfides are potential material family for exploring high Tc superconductors under high pressure. In this work, we study the crystal structures, electronic structures and superconducting properties of the Lu-S system in the…
The discovery of superconductivity with a critical temperature of about 80~K in La$_{3}$Ni$_{2}$O$_{7}$ single crystals under pressure has received enormous attention. La$_{3}$Ni$_{2}$O$_{7}$ is not superconducting under ambient pressure…
We propose a design scheme for potential electrides derived from conventional materials. Starting with rare-earth-based ternary halides, we exclude halogens and perform global structure optimization to obtain thermodynamically stable or…
Over the past decade, a combination of crystal structure prediction techniques and experimental synthetic work has thoroughly explored the phase diagrams of binary hydrides under pressure. The fruitfulness of this dual approach is…
The structural, elastic, and electronic properties of the very recently discovered ternary silicide superconductor, Li2IrSi3, have been calculated using ab-initio technique. We have carried out the plane-wave pseudopotential approach within…
There exists a class of non-stoichiometric materials (berthollides) that can be considered as constituted by two sublattices, which have specific physicochemical properties. These properties can be essentially modified by even rather weak…
Towards a resolution of the longstanding controversy regarding the existence of Cu-Li intermetallic compounds, we extensively investigate the phase stability of Cu-Li intermetallics with various possible stoichiometries at zero temperature…
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…
Silicene, the two-dimensional allotrope of silicon, is predicted to exist in a low-buckled honeycomb lattice, characterized by semimetallic electronic bands with graphenelike energy-momentum dispersions around the Fermi level (represented…
Extreme pressure strongly affects the superconducting properties of ``simple'' elemental metals, like Li, K and Al. Pressure induces superconductivity in Li (as high as 17 K), while suppressing it in Al. We report first-principles…
We present theoretical and experimental studies of superconductivity and low temperature structural phase boundaries in lithium. We mapped the structural phase diagram of 6Li and 7Li under hydrostatic conditions between 5 top 55GPa and…
We present an analytic theory unraveling the microscopic mechanism of instabilities within interacting $D$-dimensional Fermi liquid. Our model consists of a $D$-dimensional electron gas subject to an instantaneous electron-electron…
Recent predictions of metastable high-temperature hydride superconductors give hope that superconductivity at ambient conditions is within reach. In this work, we predict RbPH$_3$ as a new compound with a superconducting critical…
The discovery of superconducting electrides, characterized by interstitial anionic electrons (IAEs) residing in lattice cavities, has established a distinctive platform for investigating superconductors. Yet the superconducting origin and…
The current search for room-temperature superconductivity is inspired by the unique properties of the electron-phonon interaction in metal superhydrides. Encouraged by the recently found highest-$T_C$ superconductor fcc-$LaH_{10}$, here we…
Alkali metals display unexpected properties at high pressure, including emergence of low symmetry crystal structures, that appear to occur due to enhanced electronic correlations among the otherwise nearly-free conduction electrons. We…
Motivated by the recent report of superconductivity above 200 K in ultra-dense hydrogen sulfide, we search for high-\tc\ conventional superconductivity in the phase diagram of the binary Li-S system, using {\em ab-initio} methods for…
Superatomic crystal is a class of hierarchical materials composed of atomically precise clusters assembled via van der Waals or covalent-like interactions. AuTe$_2$Se$_{4/3}$, an all-inorganic superatomic superconductor exhibiting…
Electrides are an emerging class of materials with excess electrons localized in interstices and acting as anionic interstitial quasi-atoms (ISQs). The spatial ion-electron separation means that electrides can be treated physically as ionic…
Searching for superconductivity with Tc near room temperature is of great interest both for fundamental science & many potential applications. Here we report the experimental discovery of superconductivity with maximum critical temperature…