Coexistence of superconductivity and electride states in Ca₂H with an antifluorite-type motif under compression

Abstract

An unprecedented hydride Ca2H with an antifluorite-type structure is predicted to possess the coexistence of electride states and superconductivity under pressure. This study paves the way for the search of novel electride superconductor hydrides.

A multifunctional Mg2Si monolayer with negative Poisson's ratio and ultrahigh thermoelectric performance at room temperature

“…CALYPSO 33,34 is a package employing the particle swarm optimization (PSO) algorithm to predict structures, such as clusters, and 3D and 2D materials. 35–37 The ground state structure of the 2D Mg 2 Si monolayer is searched using the CALYPSO package and first-principles calculations. 38 The structural optimization is carried out using the Vienna Ab initio Simulation Package (VASP).…”

A pressure-induced superhard SiCN4 compound uncovered by first-principles calculations

“…The crystal structures of SiCN 4 were predicted via the CALYPSO code, which had been demonstrated to be successful in predicting stable structures in many well-known systems. 43–52 The current predictions were performed at 0, 50, 100, 200 and 300 GPa with 1, 2, 3 and 4 chemical formulae, respectively. In each generation, thirty structures were generated and 60% of them were produced using a PSO method.…”

Structural stabilities, electronic structures, and superconductivity properties of GexS1−x compounds under high pressure

“…Recent high-pressure experiments and theoretical calculations on superconductivity like CeH 9 29,30 have shown that high-temperature superconductivity and even room-temperature superconductivity are expected to be realized. There also are a lot of studies 31,32 exploring the dependency of T c with pressure. Some intriguing results on B-rich compounds indicate that low-frequency phonon-mediated superconducting could also generate high T c .…”