The first?principles calculations on the CuI compounds
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Tarih
2007
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
AIP Publishing
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
The ab initio total energy calculations, based on norm?conserving pseudopotentials and density functional theory, have been performed to investigate some structual, elastic, electronic and lattice dynamical properties of CuI in zinc blende (B3) and rock?salt (B1) structures. The calculated structural parameters, elastic moduli, band structures and the phonon dispersion curves are compared with the available experimental and the other theoretical works, and generally good results obtained. We have, also, presented the pressure dependent behaviours of the elastic constants for the same compound.
Açıklama
Anahtar Kelimeler
The First?Principles, Calculations
Kaynak
AIP Conference Proceedings
WoS Q Değeri
Scopus Q Değeri
Q4
