The structural, mechanical and electronic properties of LiX6(X=C,B): a first principle study

Tatar A., AYDIN S.

OPTOELECTRONICS AND ADVANCED MATERIALS-RAPID COMMUNICATIONS, cilt.4, sa.9, ss.1329-1331, 2010 (SCI-Expanded) identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 4 Sayı: 9
  • Basım Tarihi: 2010
  • Dergi Adı: OPTOELECTRONICS AND ADVANCED MATERIALS-RAPID COMMUNICATIONS
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.1329-1331
  • Gazi Üniversitesi Adresli: Evet

Özet

The structural, mechanical and electronic properties of LiX6(X=C,B) compounds have been investigated by using first-principles techniques within density functional theory. Exchange-corelation effects were considered with the generalized gradient approximation (GGA). The single crystal elastic constants were calculated and then, the mechanical stability of LiX6(X=C,B) compounds were studied. Applying hydrostatic pressure up to 30 GPa, behaviours of them were observed under pressure. The obtaining results were compared to available data.