First-Principles Calculation of Solution Energy of Alkaline-earth Metal Elements to BaTiO_3

摘要

The theoretical solution energy of alkaline-earth metal elements to the perovskite type BaTiO_3 have been calculated by means of first-principles calculation. The theoretical solution energy of Sr and Ca to A site of BaTiO_3 showed smaller value than that of Mg. Especially, in the coexisting condition with TiO_2, negative values were obtained. On the other hand, Mg solution energy showed large positive value as large as 2eV in this same condition. Theoretical results well correspond to the experimental fact Sr and Ca can easily solute to A site not to B site of BaTiO_3. While, Mg was though to solute to B site of BaTiO_3.