The influence of exchange-correlation potential on the total-energy calculations of Li, Na and K

Tuǧluoǧlu N., Mutlu R.

Turkish Journal of Physics, cilt.20, sa.3, ss.216-222, 1996 (SCI-Expanded, Scopus, TRDizin) identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 20 Sayı: 3
  • Basım Tarihi: 1996
  • Dergi Adı: Turkish Journal of Physics
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, TR DİZİN (ULAKBİM)
  • Sayfa Sayıları: ss.216-222
  • Ankara Üniversitesi Adresli: Evet

Özet

Total energy calculations are carried out on lithium, sodium and potassium for six different exchange-correlation formulas employing the linear muffin-tin orbital method (LMTO) within the atomic-sphere approximation (ASA). It is shown that in the determination of the stable crystal structure, (total energy - exchange energy) is a more reliable quantity than the total energy itself for these metals.