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

Mutlu R.

Physical Review B, cilt.52, sa.3, ss.1441-1443, 1995 (SCI-Expanded) identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 52 Sayı: 3
  • Basım Tarihi: 1995
  • Doi Numarası: 10.1103/physrevb.52.1441
  • Dergi Adı: Physical Review B
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED)
  • Sayfa Sayıları: ss.1441-1443
  • Ankara Üniversitesi Adresli: Evet

Özet

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.