Ab initio pressure-dependent vibrational and dielectric properties of CeO2
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Dosyalar
Tarih
2006
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 dielectric and lattice dynamical properties of CeO2. 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 dispersion curves, and their Gruneisen parameters are calculated using density functional perturbation theory. The calculated results agree well with the experiments. Also, we have found that treating the 4f electrons of cerium as valence states is crucial for a satisfactory description of the lattice dynamical properties of CeO2.
Açıklama
Anahtar Kelimeler
CeO2, Vibrational, Dielectric Properties, Ab Initio
Kaynak
Physical Review B
WoS Q Değeri
Q1
Scopus Q Değeri
Q1
Cilt
74
Sayı
1