First-principle study on ScAl3C3-type LaCd3P3 phases under high pressure

Abstract

Using first-principles calculations, we investigate the structural, electronic, thermal and optical properties of hexagonal ScAl3C3-type structure LaCd3P3 under high pressure. By calculating elastic constant, the mechanical stability of LaCd3P3 at high pressures was discussed. Then, by calculating the band gap and density of states, the pressure effect on electronic properties of LaCd3P3 was discussed. By calculating longitudinal, transverse sound, mean sound velocities, and the Debye temperatures at different pressures, the effect of pressure on thermal properties of LaCd3P3 was investigated. What is more, the dielectric function [Formula: see text] and reflectivity [Formula: see text] were calculated to explore the change of optical properties of LaCd3P3 under high pressure.