Ab initio pressure-dependent vibrational and dielectric properties of chalcopyrite CuAlS2
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Dosyalar
Tarih
2004
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Amer Physical Soc
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
We have performed an ab initio study of pressure-dependent lattice dynamical properties of chalcopyrite semiconductor CuAlS2. 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 permitivity tensors, the phonon frequencies at the Brillouin zone center, 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 found similar trends.
Açıklama
Anahtar Kelimeler
Chalcopyrite, Properties, Dielectric, Vibrational
Kaynak
Physical Review B
WoS Q Değeri
Q1
Scopus Q Değeri
Q1
Cilt
70
Sayı
7
