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

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

2000-05-30

arxiv.org/abs/cond-mat/0005519v2

Physics

Condensed Matter

Materials Science

9 pages, 6 figures, Phys. Rev. B (in press)

Scientific paper

10.1103/PhysRevB.63.054103

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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