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First-principles calculations of structural, electronic and optical properties of ZnGaxAl2−xO4 spinel-type oxides

•The bond strength (Al–O, Ga–O) of ZnGaxAl2−xO4 is weaker than that of Al2O3 and Ga2O3 based on the comparison bond length.•The absorption edges from 350nm for x=0, 650nm for x=2 with red shift are in agreement with theoretical and experimental value, as well as the data derived from the formula (4)...

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Bibliographic Details
Published in:Journal of alloys and compounds 2013-12, Vol.581, p.139-145
Main Authors: Xiang, Chao, Tan, Honglin, Lu, Jiansheng, Yang, Yingxiang, Ni, Chenglin
Format: Article
Language:English
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Summary:•The bond strength (Al–O, Ga–O) of ZnGaxAl2−xO4 is weaker than that of Al2O3 and Ga2O3 based on the comparison bond length.•The absorption edges from 350nm for x=0, 650nm for x=2 with red shift are in agreement with theoretical and experimental value, as well as the data derived from the formula (4).•The real part ε1(ω) of the dielectric function located at zero energy has a square fit relationship with refractive index n(0).•The index n(0) from 1.77 to 2.01 are suit for UV reflective coatings.•The peak of energy loss becomes flatter from x=0 to x=2. It indicates that the ZnAl2O4 is better candidate than ZnGaxAl2−xO4 (0
ISSN:0925-8388
1873-4669
DOI:10.1016/j.jallcom.2013.05.040