First - Principles studies on structural and electronic properties of ThN
6th International Conference of the Balkan-Physical-Union, İstanbul, Türkiye, 22 - 26 Ağustos 2006, cilt.899, ss.578, (Tam Metin Bildiri)
- 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.