Ab?Initio total energy calculations on the AlBi compound

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Tarih

2007

Dergi Başlığı

Dergi ISSN

Cilt Başlığı

Yayıncı

AIP Publishing

Erişim Hakkı

info:eu-repo/semantics/closedAccess

Özet

We present the results of the structural, thermodynamical, elastic, and electronic properties of the hypothetical aluminum bismuth (AlBi) compound (III?V) in zinc?blende phase by performing ab initio total energy calculations within the local density approximation in Siesta package. Particularly, we have focused on the pressure dependences of the second?order elastic constants (Cij), Debye temperature, and Melting temperature for this compound. Calculations on the other basic properties, such as lattice constant, bulk modulus, and some band structural parameters are also repeated and compared with those of other recent theoretical works, and generally, the good agreements are obtained.

Açıklama

Anahtar Kelimeler

Ab?Initio, Total Energy, Calculations

Kaynak

AIP Conference Proceedings

WoS Q Değeri

Scopus Q Değeri

Q4

Cilt

Sayı

Künye