Effect of nonlocal corrections to the local-density approximation on total-energy calculations of K, Rb, and Cs

Mutlu R.

Physical Review B, vol.52, no.3, pp.1441-1443, 1995 (SCI-Expanded) identifier

  • Publication Type: Article / Article
  • Volume: 52 Issue: 3
  • Publication Date: 1995
  • Doi Number: 10.1103/physrevb.52.1441
  • Journal Name: Physical Review B
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED)
  • Page Numbers: pp.1441-1443
  • Ankara University Affiliated: Yes

Abstract

Total-energy calculations are carried out on K, Rb, and Cs for five different exchange-correlation potentials employing the linear-muffin-tin- orbital method within the atomic-sphere approximation. It is shown that inclusion of nonlocal corrections to the local-density approximation gives improvement in predicting the equilibrium lattice parameters and the stable structures of these elements correctly. © 1995 The American Physical Society.