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首页> 外文期刊>Physica, B. Condensed Matter >The first-principle calculation of structures and defect energies in tetragonal PbTiO3
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The first-principle calculation of structures and defect energies in tetragonal PbTiO3

机译：四方PbTiO3的结构和缺陷能的第一性原理计算

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摘要

The first-principle calculation had been adopted to investigate various neutral vacancies and vacancy pairs under seven thermodynamic conditions in bulk PbTiO3. The electronic structures, atomic relaxations, and formation energies of vacancies were obtained. Depending on the thermodynamic condition, the main and stable defects are different. It was found that V-o is the main defect under the reducing condition, whereas V-Pb becomes dominating under the oxidizing condition. The Pb-O vacancy pair forms more easily than the isolated vacancies under certain thermodynamic condition. Due to the introducing of vacancies, the acceptorlike levels and donorlike levels appear in the cases of the cation and anion vacancies, respectively.
机译：采用第一性原理计算来研究在七种热力学条件下块状PbTiO3的各种中性空位和空位对。获得了电子结构，原子弛豫和空位形成能。根据热力学条件，主要缺陷和稳定缺陷是不同的。发现在还原条件下V-o是主要缺陷，而在氧化条件下V-Pb占主导。在某些热力学条件下，Pb-O空位对比孤立空位更容易形成。由于引入了空位，在阳离子和阴离子空位的情况下分别出现了受体样水平和供体样水平。

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