Absence of lattice strain anomalies at the electronic topological transition in zinc at high pressure - art. no. 054103

High-pressure structural distortions of the hexagonal close-packed (hcp) el ement zinc have been a subject of controversy. Earlier experimental results and theory showed a large anomaly in lattice strain with compression in zi nc at about 10 GPa which was explained theoretically by a change in Fermi s urface topology. Later hydrostatic experiments showed no such anomaly, resu lting in a discrepancy between theory and experiment. We have computed the compression and lattice strain of hcp zinc over a wide range of compression s using the linearized augmented plane-wave method paying special attention to k-point convergence. We find that the behavior of the lattice strain is strongly dependent on k-point sampling, and with large k-point sets the pr eviously computed anomaly in lattice parameters under compression disappear s, in agreement with recent experiments.