A first-principle study of the structural and lattice dynamical properties of CaX (X=S, Se, and Te)
Yükleniyor...
Dosyalar
Tarih
2009
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Taylor& Francis LTD
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
We have studied structural, elastic, thermodynamic (Debye temperature and melting temperature), and lattice dynamical (phonon dispersion curves, heat capacity, and entropy) properties of CaX via ab initio calculations within the local density approximations. The results are compared with the available experimental and other theoretical data, and the agreement is, generally, quite good. We also predict the temperature and/or pressure-dependent behaviors of some mechanical, lattice dynamical, and thermodynamic properties for the same compounds.
Açıklama
Anahtar Kelimeler
Ab Initio Calculations, Lattice Dynamics, Elastic Properties, Thermodynamic Properties, Mechanical Properties
Kaynak
High Pressure Research
WoS Q Değeri
N/A
Scopus Q Değeri
Q2
Cilt
29
Sayı
2
