期刊
CHEMICAL PHYSICS LETTERS
卷 637, 期 -, 页码 172-176出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cplett.2015.08.004
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资金
- CNPq [307843/2013-0]
The measured band gap of the high-k insulator alpha-Al2O3 is direct (8.80 eV) but previous theoretical estimates were not conclusive regarding its direct/indirect character. Thus, we have performed density functional theory (DFT) computations of the structural and electronic properties of alpha-Al2O3 employing several exchange-correlation functionals and the A-sol scheme. Among the functionals tested, the best results were obtained for the sX-LDA calculation, which predicted an indirect gap of 8.826 eV. The lattice parameter dependence of the alpha-Al2O3 gap type, on the other hand, suggests a subtle transition for temperatures above 4001( due to thermal expansion. (C) 2015 Elsevier B.V. All rights reserved.
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