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Modeling of the cubic and antiferrodistortive phases of SrTiO3 with screened hybrid density functional theory

机译：用筛选的混合密度泛函理论对SrTiO3的立方相和反铁畸变相进行建模

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摘要

We have calculated the properties of SrTiO3 (STO) using a wide array of density functionals ranging from standard semilocal functionals to modern range-separated hybrids, combined with several basis sets of varying size and quality. We show how these combinations' predictive ability varies significantly, for both STO's cubic and antiferrodistortive (AFD) phases, with the greatest variation in functional and basis set efficacy seen in modeling the AFD phase. The screened hybrid functionals we utilized predict the structural properties of both phases in very good agreement with experiment, especially if used with large (but still computationally tractable) basis sets. The most accurate results presented in this study, namely, those from HSE06 with a modified def2-TZVP basis set, stand as one of the most accurate modelings of STO to date when compared to the literature; these results agree well with experimental structural and electronic properties as well as providing insight into the band structure alteration during the phase transition.
机译：我们已经使用从标准半局部功能到现代范围分隔的杂种的各种密度泛函，并结合了几个大小和质量不同的基础集，计算了SrTiO3（STO）的特性。我们展示了对于STO的立方相和反铁畸变（AFD）相，这些组合的预测能力如何发生显着变化，在对AFD相进行建模时，在功能和基础集功效方面的变化最大。我们利用筛选出的混合功能来预测两相的结构特性，与实验非常吻合，特别是如果与大型（但仍具有计算上的可控制性）基集一起使用时。与文献相比，本研究中提出的最准确的结果，即来自HSE06的def2-TZVP修改后的结果，是迄今为止最准确的STO建模之一。这些结果与实验结构和电子性质非常吻合，并提供了对相变过程中能带结构变化的了解。

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  • 来源
    《Physical review》 |2011年第11期|p.310-321|共12页
  • 作者

    Fedwa El-Mellouhi; Edward N. Brothers; Melissa J. Lucero; Gustavo E. Scuseria;

  • 作者单位

    Science Program, Texas A&M University at Qatar, Texas A&M Engineering Building, Education City, Doha, Qatar;

    Science Program, Texas A&M University at Qatar, Texas A&M Engineering Building, Education City, Doha, Qatar;

    Department of Chemistry, Rice University, Houston, Texas 77005-1892, USA;

    Department of Chemistry, Rice University, Houston, Texas 77005-1892, USA,Department of Physics and Astronomy, Rice University, Houston, Texas 77005-1892, USA,Chemistry Department, Faculty of Science, King Abdulaziz University, Jeddah 21589, Saudi Arabia;

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