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Absence of lattice strain anomalies at the electronic topological transition in zinc at high pressure

Gerd Steinle-Neumann·Lars Stixrude·Ronald E. Cohen
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Abstract

High pressure structural distortions of the hexagonal close packed (hcp) element zinc have been a subject of controversy. Earlier experimental results and theory showed a large anomaly in lattice strain with compression in zinc at about 10 GPa which was explained theoretically by a change in Fermi surface topology. Later hydrostatic experiments showed no such anomaly, resulting in a discrepancy between theory and experiment. We have computed the compression and lattice strain of hcp zinc over a wide range of compressions using the linearized augmented plane wave (LAPW) 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 previously computed anomaly in lattice parameters under compression disappears, in agreement with recent experiments.

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Gerd Steinle-Neumann, Lars Stixrude, Ronald E. Cohen. 2000-10-16. Absence of lattice strain anomalies at the electronic topological transition in zinc at high pressure. https://doi.org/10.1103/physrevb.63.054103

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