Electronic, elastic, thermodynamical, and dynamical properties of the rock-salt compounds LaAs and LaP
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Tarih
2007
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
IOP Publishing
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
We have studied the structural, elastic, electronic, thermodynamical and vibrational properties of LaAs and LaP in the rock-salt (B1) structure by performing ab initio calculations within the local-density approximation (LDA). Some basic physical properties, such as the lattice constant, bulk modulus, cohesive energy, second-order elastic constants (Cij), the electronic band structures, and phonon frequencies, are calculated and compared with the available experimental and other theoretical values. In order to gain further information, we have, also, predicted the Young's modulus, Poisson's ratio (?), anisotropy factor (A), sound velocities, and Debye temperature (?D), and reasonable values have been found. We also present the temperature-dependent behaviour of some thermodynamical properties such as entropy and heat capacity for these compounds in the B1 phase.
Açıklama
Anahtar Kelimeler
Electronic, Elastic, Thermodynamical
Kaynak
Journal of Physics: Condensed Matter
WoS Q Değeri
Scopus Q Değeri
N/A
Cilt
19
Sayı
43
