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Precise effective masses from density functional perturbation theory

机译：密度泛函微扰理论的精确有效质量

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摘要

The knowledge of effective masses is a key ingredient to analyze numerous properties of semiconductors, like carrier mobilities, (magneto)transport properties, or band extrema characteristics yielding carrier densities and density of states. Currently, these masses are usually calculated using finite-difference estimation of density functional theory (DFT) electronic band curvatures. However, finite differences require an additional convergence study and are prone to numerical noise. Moreover, the concept of effective mass breaks down at degenerate band extrema. We assess the former limitation by developing a method that allows to obtain the Hessian of DFT bands directly, using density functional perturbation theory. Then, we solve the latter issue by adapting the concept of "transport equivalent effective mass" to the k • p framework. The numerical noise inherent to finite-difference methods is thus eliminated, along with the associated convergence study. The resulting method is therefore more general, more robust, and simpler to use, which makes it especially appropriate for high-throughput computing. After validating the developed techniques, we apply them to the study of silicon, graphane, and arsenic. The formalism is implemented into the ABINIT software and supports the norm-conserving pseudopotential approach, the projector augmented-wave method, and the inclusion of spin-orbit coupling. The derived expressions also apply to the ultrasoft pseudopotential method.
机译：有效质量的知识是分析半导体众多特性的关键因素，例如载流子迁移率，（磁）传输特性或产生载流子密度和状态密度的极值带特征。当前，通常使用密度泛函理论（DFT）电子能带曲率的有限差分估计来计算这些质量。但是，有限的差异需要进一步的收敛性研究，并且容易产生数值噪声。此外，有效质量的概念在简并的频带极值处破裂。我们通过开发一种使用密度泛函微扰理论直接获得DFT频带的Hessian的方法来评估前者的局限性。然后，我们通过将“运输等效有效质量”的概念应用于k•p框架来解决后一个问题。因此，消除了有限差分方法固有的数值噪声以及相关的收敛性研究。因此，所得方法更通用，更健壮且更易于使用，这使其特别适合于高通量计算。在验证了所开发的技术之后，我们将其应用于硅，石墨烷和砷的研究。形式主义已在ABINIT软件中实现，并支持守恒伪伪势方法，投影仪增强波方法以及自旋轨道耦合的内容。导出的表达式也适用于超软伪势方法。

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  • 来源
    《Physical review》 |2016年第20期|205147.1-205147.22|共22页
  • 作者

    J. Laflamme Janssen; Y. Gillet; S. Ponce; A. Martin; M. Torrent; X. Gonze;

  • 作者单位

    European Theoretical Spectroscopy Facility and Institute of Condensed Matter and Nanosciences, Universite catholique de Louvain, Chemin des etoiles 8, bte L07.03.01, B-1348 Louvain-la-neuve, Belgium;

    European Theoretical Spectroscopy Facility and Institute of Condensed Matter and Nanosciences, Universite catholique de Louvain, Chemin des etoiles 8, bte L07.03.01, B-1348 Louvain-la-neuve, Belgium;

    European Theoretical Spectroscopy Facility and Institute of Condensed Matter and Nanosciences, Universite catholique de Louvain, Chemin des etoiles 8, bte L07.03.01, B-1348 Louvain-la-neuve, Belgium;

    CEA, DAM, DIF. F-91297 Arpajon, France;

    CEA, DAM, DIF. F-91297 Arpajon, France;

    European Theoretical Spectroscopy Facility and Institute of Condensed Matter and Nanosciences, Universite catholique de Louvain, Chemin des etoiles 8, bte L07.03.01, B-1348 Louvain-la-neuve, Belgium;

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