Oxygen vacancy generation in rare‐earth‐doped SrTiO3
Oxygen vacancy generation in rare‐earth‐doped SrTiO3
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DOI：
10.1002/pssb.201600315
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发表时间：
2016-08
期刊：
影响因子：
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通讯作者：
Y. Zulueta;J. Dawson;P. Muné;M. Froeyen;M. Nguyen
中科院分区：
文献类型：
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作者：
Y. Zulueta;J. Dawson;P. Muné;M. Froeyen;M. Nguyen
文献中广泛使用经典势能模型计算稀土掺杂在钛酸锶和其他钙钛矿材料中的能量学。然而，标准的掺入机制往往被简化，许多机制不能解释氧空位的产生。在这项工作中，我们使用了两种混合缺陷方案，这两种方案解释了稀土掺杂在钙钛矿结构的A位和B位以及氧空位的引入。文中还给出了用标准掺杂模式对掺杂离子半径进行评估的结果。尽管我们提出的混合机制的能量略高于标准机制的能量，但与真实样本相比，它们更接近实际，因为它们包含了一系列不同的内在缺陷，不同于理想化的标准方案。强结合能的报道贯穿始终，这与以前的研究一致。对BaTiO_3和SrTiO_3中这些混合机制的比较研究表明，它们更有可能在BaTiO_3中起作用。
Calculations of the energetics of rare‐earth incorporation in SrTiO3 and other perovskite materials using classical potential models are widely featured in the literature. However, the standard incorporation mechanisms are often simplified and many do not account for the generation of oxygen vacancies. In this work, we use two mixed defect schemes that account for the introduction of rare‐earth dopants at both the A‐ and B‐sites of the perovskite structure and oxygen vacancies. An overall assessment of rare‐earth doping in SrTiO3 using the standard dopant incorporation modes with respect to dopant ionic radii is also given. Although the energies for our proposed mixed mechanisms are somewhat higher than the energies for the standard mechanisms, they are more realistic when compared to real samples, as they incorporate a range of different intrinsic defects, unlike the idealized standard schemes. Strong binding energies are reported throughout, in agreement with previous studies. A comparative study of these mixed schemes in BaTiO3 and SrTiO3 reveals that they are more likely to be active in BaTiO3.