ELECTRONIC AND STRUCTURAL PROPERTIES OF TIN DIOXIDE IN CUBIC PHASE

	ELECTRONIC AND STRUCTURAL PROPERTIES OF TIN DIOXIDE IN CUBIC PHASE
Iranian Journal of Science
مقاله 5، دوره 34، شماره 2، مرداد 2010، صفحه 131-138 اصل مقاله (253.82 K)
شناسه دیجیتال (DOI): 10.22099/ijsts.2010.2172
نویسندگان
A. ARYADOUST^* ؛ SALEHI H.؛ M. FARBOD
Department of Physics, Shahid Chamran University, Ahvaz, I. R. of Iran
چکیده
The electronic structure, energy band structure and electronic density of 2 SnO ceramic in cubic phase have been investigated using first principle full potential-linearized augmented plane wave (FP-LAPW) method within density functional theory (DFT). Local density approximation (LDA) and the generalized gradient approximation (GGA), which are based on exchange- correlation energy optimization were used. The band gap was 2.2 eV at  point in the Brillouin zone within our approach. Calculations of the band structure and electronic structure of 2 SnO were in a good agreement with the previous experimental and theoretical results with different approximations. Moreover, electronic density map shows that the bonding between Sn and O atoms is ionic.
کلیدواژه‌ها
Lattice constant؛ bulk module؛ ceramic 2 SnO؛ electronic structure؛ electronic density distribution

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