Ab initio volume-dependent elastic and lattice dynamical properties of chalcopyrite CuAlSe2
Yükleniyor...
Dosyalar
Tarih
2006
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Iop Publishing Ltd
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
We have performed an ab initio study of the volume dependence of elastic and lattice dynamical properties of chalcopyrite semiconductor CuAlSe2. The calculations have been carried out within the local density functional approximation using norm-conserving pseudopotentials and a plane-wave basis. Born effective charge tensors, dielectric permittivity tensors. the phonon frequencies at the Brillouin zone centre and their Gruneisen parameters are calculated using density functional perturbation theory. We compare the Gruneisen parameters of the calculated quantities with those of zinc-blende type materials and find similar trends. Calculated elastic stiffness constants show pseudocubic behaviour.
Açıklama
Anahtar Kelimeler
Chalcopyrite, Lattice Dynamical Properties, Crystal Lattices, Permittivity
Kaynak
Journal Of Physics-Condensed Matter
WoS Q Değeri
Q2
Scopus Q Değeri
Q2
Cilt
18
Sayı
4
