Defect energetics in LaAlO 3 polymorphs: A first-principles study
Defect energetics in LaAlO 3 polymorphs: A first-principles study
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DOI：
10.1103/physrevb.86.094117
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发表时间：
2012-09
影响因子：
3.7
通讯作者：
Takashi Yamamoto;T. Mizoguchi
中科院分区：
文献类型：
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作者：
Takashi Yamamoto;T. Mizoguchi
采用基于密度泛函理论的第一原理投影增强波法计算了菱面体和立方LaAlO中本征缺陷的形成能。研究了单原子空位、部分和全部肖特基缺陷以及反位阳离子缺陷的缺陷能量学。通过使用最多 480 个原子的各种超晶胞尺寸进行计算来校正带电缺陷中的有限尺寸晶胞相互作用，并且还对中性氧空位进行带隙校正。研究发现，菱形和立方LaAlO的缺陷形成行为非常相似，即在所有气氛下都优选形成肖特基型缺陷，并且与其他钙钛矿氧化物相比，中性氧空位的形成需要更多的能量。
Formation energies of intrinsic defects in rhombohedral and cubic LaAlOwere calculated using a first-principles projector augmented wave method based on the density functional theory. Defect energetics of single-atom vacancies, partial and full Schottky defects, and antisite cationic defects were investigated. Finite-size cell interactions in charged defects were corrected by calculating with various supercell sizes up to 480 atoms, and band-gap correction was also performed for neutral oxygen vacancy. It was found that the defect formation behaviors of both rhombohedral and cubic LaAlOare very similar to each other, that is, Schottky-type defects are preferably formed under all atmospheres and that the formation of neutral oxygen vacancies requires much more energy compared with other perovskite oxides.