First-principles studies on structural and electronic properties of ThN
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Tarih
2007
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
AIP Publishing
Erişim Hakkı
info:eu-repo/semantics/closedAccess
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.
Açıklama
Anahtar Kelimeler
Principles Studies, Structural, Electronic
Kaynak
AIP Conference Proceedings
WoS Q Değeri
Scopus Q Değeri
Q4
