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First-Principles Calculation of Solution Energy of Alkaline-Earth Metal Elements to BaTiO 3

✍ Scribed by Moriwake, Hiroki; Hirayama, Tsukasa; Ikuhara, Yuichi; Tanaka, Isao

Book ID: 126951486
Publisher: Institute of Pure and Applied Physics
Year: 2007
Tongue: English
Weight: 126 KB
Volume: 46
Category: Article
ISSN: 0021-4922
DOI: 10.1143/jjap.46.7136

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## Abstract Self‐consistent band structure and density of states calculations were performed for the pure alumina (corundum phase) and the aluminates α‐Al~2–__x__~ T__~x~__ O~3~ where T is a transition metal and stands for Sc, Y, La and Ac with __x__ = 0.5. In this study we have employed the full p