First‐principles calculation of formation energy of neutral point defects in perovskite‐type BaTiO3
First‐principles calculation of formation energy of neutral point defects in perovskite‐type BaTiO3
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DOI：
10.1002/qua.10863
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发表时间：
2004
影响因子：
2.2
通讯作者：
H. Moriwake
中科院分区：
文献类型：
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作者：
H. Moriwake
采用第一性原理计算方法对钙钛矿型BaTiO 3中中性点缺陷的形成能进行了定量分析。一个40个原子的超原胞和松弛的原子内的第二近邻壳的空位被考虑在内。形成能作为组成原子的原子化学势的函数来计算。在BaTiO_3的还原极限的情况下，O空位的理论形成能显示为负值，这与实验结果吻合得很好，表明在还原气氛中退火时，O空位的丰度和n型导电。另一方面，即使在氧化条件下，BaTiO 3中Ba空位和Ti空位的形成能也分别为2.21和5.65 eV。这也很好地对应于实验事实，即Ba和Ti空位不是单独形成在BaTiO 3中。© 2004 Wiley Periodicals，Inc.国际量子化学杂志，2004年
Quantitative analysis of the formation energy of neutral point defects in perovskite-type BaTiO3 was carried out by first-principles calculation. A 40-atom supercell was employed and relaxation of atoms within the second-nearest-neighbor shell of the vacancy was taken into account. The formation energy was calculated as a function of the atomic chemical potential of the constituent atoms. The theoretical formation energy of the O vacancy in BaTiO3 shows negative values in the case of the reduction limit of BaTiO3, which is in good agreement with experimental results showing an abundance of O vacancies when annealed in reducing atmosphere and n-type electrical conduction. On the other hand, the formation energies of the Ba vacancy and Ti vacancy in BaTiO3 even under the oxidizing condition are as large as 2.21 and 5.65 eV, respectively. This also well corresponds to the experimental fact that the Ba and Ti vacancies are not formed alone in BaTiO3. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2004