Structural and elastic properties of BiOCu0.875S with Cu vacancies : A First principles study
Résumé
The structural and elastic properties of BiOCu0.875S with Cu vacancies have been investigated by using the first-principles density functional theory within the generalized gradient approximation. Population analysis suggests that the chemical bonding in BiOCu0.875S has predominantly ionic character with mixed covalent−ionic character. Basic physical properties, such as lattice constant, elastic constants Cij, bulk modulus B, shear modulus G, were calculated. The elastic modulus E and Poisson ratio ν the ratio B/G, shear anisotropy and elastic anisotropy βc/βa were also predicted. The results show that tetragonal phase BiOCu0.875S is mechanically stable and behaves in a ductile manner.
Références
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[15] L. Fast, J.M. Wills, B. Johansson, O. Eriksson, Phys. Rev. B 51 (1995) 17431–17438.
[16] SHEIN I R, IVANOVSKII A L. Jour. Physica C, 2009, 469: 15−19.
[17] HIRAMATSU H, YANAGI H, KAMIYA T, UEDA K, HIRANO M, HOSONO H. Jour. Chem Mater, 2008, 20: 326−334.
[18] HERMET P, GOUMRI-SAID S, KANOUN M B, HENRARD L, [J]. J Phys Chem C, 2009, 113: 4997−5003.
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Publiée
2008-11-08
Comment citer
LAKEL, Saïd; IBRIR, M.; GUIBADJ, A..
Structural and elastic properties of BiOCu0.875S with Cu vacancies : A First principles study.
Science des matériaux (Laboratoire LARHYSS), [S.l.], v. 6, nov. 2008.
ISSN 2352-9954.
Disponible à l'adresse : >https://revues.univ-biskra.dz/index.php/sdm/article/view/1375>. Date de consultation : 24 avr. 2024
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