The Density Functional Study of Electronic Properties for Bismuth Aluminate
Keyword(s):
Band Gap
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In this paper, the density functional theory calculations on the electronic structure of BiAlO3 by using ultrasoft pseudopotential plane wave method are carried out. The results show that cubic and trigonal BiAlO3 are indirect band gap semiconductor. And their conduction band is 0.70 and 1.49 eV, respectively. The broadening antibonding interaction range in conduction band is found. It is largely responsible for the decrease in the band gap of cubic BiAlO3. It can be also found that the CB width is obviously narrowed, while the VB width is slightly broadened.
2013 ◽
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2021 ◽