The structural, thermodynamical, elastic, and vibrational properties of LaBi
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Tarih
2008
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
IOP Publishing
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
In this study, we have studied the structural, elastic, electronic, thermodynamical, and vibrational properties of LaBi by performing ab initio calculations within the local-density approximation (LDA). In particular, the lattice constant, bulk modulus, cohesive energy, phase transition pressure (P-t) from the NaCl (B1) to the CsCl (B2) structure, second-order elastic constants (C-ij), electronic band structures, and lattice dynamical properties were calculated and compared with the available experimental and other theoretical values. In order to obtain further information, we have also predicted Young's modulus (E), Poisson's ratio (v), the anisotropy factor (A), sound velocities, Debye temperature (theta(D)), and their pressure-dependent behaviour in the B1 phase. In addition, we have estimated the temperature-dependent behaviour of some thermodynamical properties, such as entropy and heat capacity from the lattice dynamical data.
Açıklama
Anahtar Kelimeler
Kaynak
Journal of Physics: Condensed Matter
WoS Q Değeri
N/A
Scopus Q Değeri
Q2
Cilt
20
Sayı
34
