On the high pressure electronic topological transitions in zinc

Abstract

We report room temperature electronic structure calculations on zinc at various compressions. Calculations show that the ln H scaling of the equation of state (EOS) in different forms shows changes of slope near 10 GPa indicating subtle electronic structure changes. The L-point electronic topological transition (ETT) is found to be very sensitive to the exchange-correlation terms. Even though elevated temperature is expected to reduce the signatures of an ETT, it also alters the proximity of the eigenvalues to the Fermi level, and this effect enhances the possibility of an ETT at the L-point in Zn. The weak c/a anomaly around 10 GPa persists in the 300 K calculations also.