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Effects of aluminum vacancies on electronic structure and optical properties of Ta4AlC3: A first principles study

✍ Scribed by Chenliang Li; Zhenqing Wang; Chaoying Wang

Publisher: Elsevier Science
Year: 2011
Tongue: English
Weight: 368 KB
Volume: 406
Category: Article
ISSN: 0921-4526
DOI: 10.1016/j.physb.2011.07.021

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✦ Synopsis

We investigated the effect of aluminum vacancies (V Al ) on the structural, electronic and optical properties of Ta 4 Al 1 À x C 3 (x ¼0, 0.25, 0.5, 0.75) based on the first-principle calculation using density functional theory. We found that the lattice constant a remains almost unchanged with the variation of V Al concentration, while c and c/a ratio decrease with increasing V Al concentration. Moreover V Al induced local distortions have significant influence on the electronic and optical properties of Ta 4 AlC 3 , especially beyond the critical V Al concentration (x ¼ 0.5). On the other hand, the presence of V Al can improve the dielectric properties of Ta 4 AlC 3 . From the optical properties analysis, we predicted that Ta 4 Al 1 À x C 3 is not suitable as a coating material to avoid solar heating.

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