Ab?Initio total energy calculations on the AlBi compound

Basit Öğe Kaydı
dc.contributor.authorDeligöz, Engin
dc.contributor.authorÇolakoğlu, Kemal
dc.contributor.authorÇiftçi, Y.Ö.
dc.date.accessioned2024-10-16T10:51:53Z
dc.date.available2024-10-16T10:51:53Z
dc.date.issued2007
dc.departmentSabire Yazıcı Fen Edebiyat Fakültesi
dc.description.abstractWe 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.
dc.identifier.doi10.1063/1.2733334
dc.identifier.scopusqualityQ4
dc.identifier.urihttps://doi.org/10.1063/1.2733334
dc.identifier.urihttps://hdl.handle.net/20.500.12451/12554
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherAIP Publishing
dc.relation.ispartofAIP Conference Proceedings
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectAb?Initio
dc.subjectTotal Energy
dc.subjectCalculations
dc.titleAb?Initio total energy calculations on the AlBi compound
dc.typeArticle

Dosyalar

Lisans paketi
Listeleniyor 1 - 1 / 1
[ X ]
İsim:
license.txt
Boyut:
1.44 KB
Biçim:
Item-specific license agreed upon to submission
Açıklama:
İndir

Koleksiyon

Makale Koleksiyonu
Scopus İndeksli Yayınlar Koleksiyonu