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 language||English (US)|
|Number of pages||9|
|Journal||Physical Review B - Condensed Matter and Materials Physics|
|State||Published - 1997|
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics