Pressure dependent physical properties of a potential high-TC superconductor ScYH6: Insights from first-principles study

Abstract

Cubic ScYH6 is elastically and thermodynamically stable within the pressure range considered. Moreover, the compound is brittle. The elastic anisotropy of ScYH6 is low and the machinability index is moderate which increases gradually with rising pressure. It is a hard material. The electronic band structure shows weakly metallic character with low density of states at the Fermi level. The Debye temperature of the compound is high and increases with increasing pressure. The Grüneisen parameter of ScYH6 is low and the phonon thermal conductivity is high at room temperature. The compound is a very efficient reflector of infrared radiation. ScYH6 is also an efficient absorber of visible and ultraviolet light. We have investigated the pressure induced changes in the predicted superconducting state properties. The superconducting transition temperature is found to increase slowly with increasing pressure.