Ab initio volume-dependent elastic and lattice dynamical properties of chalcopyrite CuGaSe2
Yükleniyor...
Dosyalar
Tarih
2006
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Amer Physical Soc
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
We report the results of a first principles study of volume-dependent elastic and lattice dynamical properties of chalcopyrite semiconductor CuGaSe2. The calculations have been carried out within density-functional perturbation theory framework, employing the local density functional approximation with norm-conserving pseudopotentials and a plane-wave basis set. Born effective charge tensors, dielectric permittivity tensors, the phonon frequencies at the Brillouin zone center and their Gruneisen parameters are calculated by using density functional perturbation theory while the elastic constants are calculated in metric-tensor formulation. We compared the Gruneisen parameters of the calculated quantities to those of ZnSe which is the isoelectronic analog of CuGaSe2 and other zinc-blende-type materials and found similar trends.
Açıklama
Anahtar Kelimeler
Ab Initio, Elastic, Lattice, Dynamical Properties, Chalcopyrite
Kaynak
Physical Review B
WoS Q Değeri
Q1
Scopus Q Değeri
Q1
Cilt
73
Sayı
24
