electronic and structural properties of tin dioxide in cubic phase
نویسندگان
چکیده
the electronic structure, energy band structure and electronic density of 2 sno ceramic in cubicphase 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 generalizedgradient 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 bandstructure and electronic structure of 2 sno were in a good agreement with the previous experimental andtheoretical results with different approximations. moreover, electronic density map shows that the bondingbetween sn and o atoms is ionic.
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عنوان ژورنال:
iranian journal of science and technology (sciences)ISSN 1028-6276
دوره 34
شماره 2 2010
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