G. Steinle-neumann et al., Absence of lattice strain anomalies at the electronic topological transition in zinc at high pressure - art. no. 054103, PHYS REV B, 6305(5), 2001, pp. 4103
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.