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首页> 外文期刊>Japanese journal of applied physics >First-Principles Calculation of Solution Energy of Alkaline-Earth Metal Elements to BaTiO_3
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First-Principles Calculation of Solution Energy of Alkaline-Earth Metal Elements to BaTiO_3

机译：碱土金属元素对BaTiO_3的溶解能的第一性原理计算

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摘要

Quantitative analysis of the solution energy of alkaline-earth metal elements to perovskite-type BaTiO_3 was carried out by a first-principles calculation combined with thermodynamics theory. The solution energies of neutral solute and a compensated solute with an oxygen vacancy were systematically calculated. They were obtained for two cation sites and four thermodynamical conditions with different chemical potentials of constituent atoms. Both Ca and Sr preferably occupy the Ba site of BaTiO_3. On the other hand, Mg occupies the Ti site. This corresponds well to the widely accepted experimental findings regarding site preference. Moreover, under the condition of coexising BaO, CaO and BaTiO-3, energy difference between the Ba-site solution and O-vacancy compensated Ti-site solution of Ca ions has been found to be smaller than that of Sr. Under this condition, the O-vacancy compensated Ti-site solution of Ca should be favorable compared with that of Sr. The same number of oxygen vacancies as Ca ions occupying Ti sites can be introduced. This also explains well experimental feature of the Ca-doped BaTiO_3-based nonreducible multilayer ceramics capacitor (MLCC) materials regarding solution site of the Ca ion and abundance of O-vacancy.
机译：结合热力学理论，通过第一性原理对碱土金属元素对钙钛矿型BaTiO_3的溶液能进行了定量分析。系统地计算了中性溶质和具有氧空位的补偿溶质的溶液能。它们是在两个阳离子位点和四个热力学条件下获得的，这些条件具有不同的组成原子化学势。 Ca和Sr均优选占据BaTiO_3的Ba位。另一方面，Mg占据Ti位置。这与被广泛接受的关于站点偏好的实验发现非常吻合。此外，发现在BaO，CaO和BaTiO-3共存的条件下，Ca离子的Ba位置溶液和O-空位补偿的Ti位置溶液之间的能量差小于Sr。与Sr相比，Ca的O-空位补偿的Ti-位点溶液应该是有利的，可以引入与占据Ti位点的Ca离子相同数量的氧空位。这也很好地解释了Ca掺杂的BaTiO_3基不可还原多层陶瓷电容器（MLCC）材料关于Ca离子的溶液位点和O空位的丰度的实验特性。

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