Electronic properties of MgZnPt2 at extremely high temperatures and pressures

Abstract

First principles calculations of the structural and electronic properties of MgZnPt2 have been performed using the Quantum ESPRESSO (QE) package based on the density functional theory (DFT). The electronic band structure is computed for MgZnPt2 at (0K, 0GPa), (5500K, 330GPa), and (6000K, 360GPa). The band structures at (0K, 0GPa) and at extremely high temperatures and pressures exhibit a metallic nature. The electronic bands become more and more dispersive with increasing temperature and pressure. In the density of states (DOS) the effect of high temperature and pressure is visible in the broadening of the peaks and the decrease in their height. The charge density shows that more and more electrons become free to participate in conduction as the temperature and pressure increases.