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Effects of vacancies on the properties of disordered ferroelectrics: A first-principles study

✍ Scribed by Bellaiche, L.; Íñiguez, Jorge; Cockayne, Eric; Burton, B. P.

Book ID
120772685
Publisher
The American Physical Society
Year
2007
Tongue
English
Weight
154 KB
Volume
75
Category
Article
ISSN
1098-0121

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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