The first principles study on boron bismuth compound
Yükleniyor...
Tarih
2007
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Elsevier
Erişim Hakkı
info:eu-repo/semantics/embargoedAccess
Özet
We have studied the structural, thermodynamics, elastic, and electronic properties of boron bismuth (BBi) compound in zinc-blende and rock-salt structures by performing ab initio calculations within the local density approximation. For the first time, we have calculated Debye temperature, melting temperature, phase transition pressure, phonon dispersion curves, density of state, and pressure dependences of the second-order elastic constants (Cij) for this hypothetical compound. Calculations on the other basic key properties, such as the lattice constant, bulk modulus, and some band structural parameters are also repeated and compared with the other recent theoretical works.
Açıklama
Anahtar Kelimeler
Elastic Constants, Lattice Dynamics, Band Structure, BBi, Ab Initio Calculation
Kaynak
Computational Materials Science
WoS Q Değeri
Scopus Q Değeri
Q1
Cilt
39
Sayı
3
