A first-principles study on the structural, elastic, vibrational, and thermodynamical properties of BaX (X = S, Se, and Te)
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Dosyalar
Tarih
2009
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Elsevier
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
Ab-initio calculations based on norm-conserving pseudopotentials and density functional theory (DFT) have been performed to investigate the structural, elastic, thermodynamic, and lattice dynamical (phonon dispersion curves) properties of BaX in rock-salt (B1) and CsCl (132) structures. The results support the experimental and theoretical data in the existing literature. Findings are also presented for the temperature-dependent behaviors of some thermodynamic properties such as entropy, heat capacity, internal energy, and free energy for the same compounds in the B1 phase. (C) 2008 Elsevier Ltd. All rights reserved.
Açıklama
Anahtar Kelimeler
Ab-initio Calculations, Lattice Dynamics, Elastic Properties, Thermodynamic Properties, Mechanical Properties
Kaynak
Journal of Physics and Chemistry of Solids
WoS Q Değeri
N/A
Scopus Q Değeri
Q1
Cilt
70
Sayı
2
