First-principles calculations on vibrational and dielectric properties of chalcopyrite CuGaS2
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Dosyalar
Tarih
2002
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Iop Publishing Ltd
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
We have performed a first-principles study of structural, dynamical and dielectric properties of chalcopyrite semiconductor CuGaS2.(.) 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 mode oscillator strengths are calculated using density functional perturbation theory. The calculated properties help resolve the source of some of the discrepancies in the experimental literature.
Açıklama
Anahtar Kelimeler
Chalcopyrite Semiconductor CuGaS2
Kaynak
Journal Of Physics-Condensed Matter
WoS Q Değeri
Q1
Scopus Q Değeri
Q2
Cilt
14
Sayı
32
