On the electronic structure and equation of state in high pressure studies of solids

Abstract

We discuss the high pressure behaviour of zinc as an interesting example of controversy, and of extensive interplay between theory and experiment. We present its room temperature electronic structure calculations to study the temperature effect on the occurrence of its controversial axial ratio (c/a) anomaly under pressure, and the related electronic topological transition (ETT). We have employed a dense 63 × 63 × 29 k-point point sampling of the Brillouin zone and find that the small (c/a) anomaly near 10 GPa pressure persists at room temperature. A weak signature of the anomaly can be seen in the pressure-volume curve, which gets enhanced in the universal equation of state, along with that of K-point ETTs. We attribute the change of slope in the universal equation of state near 10 GPa pressure, mainly to hybridization effects. The temperature effect in fact enhances the possibility of L-point ETT. We find that the L-point ETT is very sensitive to exchange correlation terms, and hence we suggest that further refinements in the theoretical techniques are needed to resolve the controversies on the ETT in Zn.