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首页> 外文期刊>Journal of Alloys and Compounds: An Interdisciplinary Journal of Materials Science and Solid-state Chemistry and Physics >Stability and mobility of native point defects in AlH_3
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Stability and mobility of native point defects in AlH_3

机译：AlH_3中本征点缺陷的稳定性和迁移率

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摘要

We investigate the properties of native point defects in AlH_3 using density functional theory (DFT). The results indicate that mass transport in AlH_3 is mediated by positively charged hydrogen vacancies (V+), with an activation energy of 1.72 eV that is in good agreement with experimentally observed values for the dehydrogenation of AlH_3. An accurate description of the point-defect properties requires use of an advanced hybrid DFT/Hartree-Fock approach with the functional of Heyd, Scuseria, and Enzerhof (HSE), as revealed by a detailed comparison with results obtained using a conventional generalized gradient approximation functional. The HSE produces a more accurate band gap, and significant differences are found for the formation energies of the defects between HSE and PBE. We discuss the differences in terms of an alignment of the band structures and defect transition levels on an absolute energy scale.
机译：我们使用密度泛函理论（DFT）研究AlH_3中自然点缺陷的性质。结果表明，AlH_3的质量迁移是由带正电的氢空位（V +）介导的，其活化能为1.72 eV，与AlH_3脱氢的实验观察值非常吻合。对点缺陷特性的准确描述需要使用具有Heyd，Scuseria和Enzerhof（HSE）功能的高级混合DFT / Hartree-Fock方法，如通过与使用常规广义梯度逼近获得的结果进行的详细比较所揭示的那样功能。 HSE产生更准确的带隙，并且发现HSE和PBE之间的缺陷形成能存在显着差异。我们讨论了在绝对能级上能带结构和缺陷转变能级的对准方面的差异。

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