LDA simulations of pressure-induced anomalies in and electric-field gradients for Zn and Cd

D. Novikov, Arthur J Freeman, N. Christensen, A. Svane

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72 Citations (Scopus)

Abstract

We present results of ab initio simulations of the effect of hydrostatic pressure on the electronic structure, lattice parameters, and electric-field gradients (EFG) for hcp Zn and Cd using the full-potential linear muffin-tin orbital method in conjunction with the new Perdew-Burke-Ernzerhof generalized gradient approximation (GGA) to the density functional for exchange correlation. Theoretical equilibrium volumes for Zn and Cd are found to be in excellent agreement with experiment (whereas non-GGA corrected local density approximation underestimates them by as much as 10%). We find an anomaly in the pressure dependence of (Formula presented) at reduced unit cell volumes (at (Formula presented) for Zn and in a broad region from (Formula presented) to 0.85 for Cd) and a similar anomaly in the EFG tensor. At the same time we do not find the electronic topological transition due to the destruction of a giant Kohn anomaly which was previously thought to be responsible for the lattice anomalies in Zn.

Original languageEnglish
Pages (from-to)7206-7214
Number of pages9
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume56
Issue number12
DOIs
Publication statusPublished - Jan 1 1997

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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