Ab initio vibrational and dielectric properties of chalcopyrite CuInS2
Yükleniyor...
Dosyalar
Tarih
2003
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Springer
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
We have performed a first-principles study of structural, dynamical, and dielectric properties of the chalcopyrite semiconductor CuInS2. 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 mode oscillator strengths are calculated using density functional perturbation theory. The calculated properties agree with infrared and Raman measurements.
Açıklama
Anahtar Kelimeler
Chalcopyrite CuInS2, Ab Initio Vibrational
Kaynak
European Physical Journal B
WoS Q Değeri
Q2
Scopus Q Değeri
Q3
Cilt
33
Sayı
3
