The first principles study on the Boron antimony compound
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Tarih
2007
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Elsevier
Erişim Hakkı
info:eu-repo/semantics/embargoedAccess
Özet
We present the results of our calculations on Boron antimony (BSb) compound in zinc-blende (ZB) and rock-salt (RS) structures by performing ab initio calculations within the local density approximation (LDA). Some basic physical properties, such as lattice constant, bulk modulus, cohesive energy, phase transition pressure, second-order elastic constants (Cij), phonon frequencies, and some band structural parameters are calculated and compared with those obtained with other recent theoretical works. In order to further understand the behaviour of BSb compound, we have also predicted, the pressure-dependent behaviours of the band gap, second-order elastic constants (Cij), Young's modulus, poison ratios (?), Anizotropy factor (A), sound velocities, and Debye temperature for this hypothetical compound.
Açıklama
Anahtar Kelimeler
C. Ab Initio Calculations, D. Elastic Properties, D. Electronic Structure, D. Lattice Dynamics, D. Thermodynamic Properties
Kaynak
Journal of Physics and Chemistry of Solids
WoS Q Değeri
Scopus Q Değeri
Q1
Cilt
68
Sayı
4
