Portal de Periódicos da CAPES

Distorted hcp structure of zinc under pressure

1992; American Physical Society; Volume: 46; Issue: 22 Linguagem: Inglês

10.1103/physrevb.46.14359

1095-3795

S. Meenakshi, V. Vijayakumar, B. K. Godwal, S. K. Sikka,

Advanced Chemical Physics Studies

Results of c/a variation under pressure for zinc from total-energy calculations that use first-principles linearized-muffin-tin-orbital calculations are presented. c/a decreases with compression and is found to change slope around V/${\mathit{V}}_{0}$\ensuremath{\approxeq}0.92, to approach the ideal value of c/a=1.63. This behavior is compared with existing experimental data and with full-potential linearized-augmented-plane-wave calculations.