First - Principles studies on structural and electronic properties of ThN

Arslan S., Ciftci Y., Colakoglu K., Dellgoez E.

6th International Conference of the Balkan-Physical-Union, İstanbul, Türkiye, 22 - 26 Ağustos 2006, cilt.899, ss.578 identifier identifier

  • Yayın Türü: Bildiri / Tam Metin Bildiri
  • Cilt numarası: 899
  • Doi Numarası: 10.1063/1.2733319
  • Basıldığı Şehir: İstanbul
  • Basıldığı Ülke: Türkiye
  • Sayfa Sayıları: ss.578
  • Gazi Üniversitesi Adresli: Evet

Özet

We present an ab-initio study of the structural and electronic properties of ThN. The plane-wave pseudopotential approach to the density-functional theory within the generalized-gradient approximation implemented in VASP(Viena Ab-initio Simulation Package) is used. The calculated lattice parameter, elastic constants and band structures are compared with the available experimental and the other theoretical results, and good agreement is obtained.