First principles study of Ca in BaTiO3 and Bi0.5Na0.5TiO3
作者： Ittipon Fongkaew , Jiraroj T-Thienprasert , Sukit Limpijumnong
DOI: 10.1080/14786435.2015.1099755
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摘要: BaTiO3–Bi0.5Na0.5TiO3 is one of the promising candidates as a high-temperature relaxor with high Curie temperature and several preferred dielectric characteristics. It has been found experimentally for long time that adding calcium to improves its characteristic capacitance [J. Electron. Mater. 39, 2471]. In this study, Calcium (Ca) defects in perovskite BaTiO3 Bi0.5Na0.5TiO3 have studied based on first-principles calculations. both Bi0.5Na0.5TiO3, our calculations showed Ca atom energetically prefers substitute cations, Ba, Bi, Na Ti, depending growth conditions. most cases, predominantly substitutes A-site without providing additional electrical carriers (serve either neutral or self-compensating defects). The conditions where can be forced B-site (with limited amount) serve an acceptor are identified. D...
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