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Boundary conditions in periodic density functional calculations of insulating materials

机译：绝缘材料的周期性密度函数计算中的边界条件

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摘要

Ewald's method yields internal electric fields in a polar material consisting of local and macroscopic components. The macroscopic component is a priori undefined. It depends on the boundary conditions imposed at the surface of the macroscopic medium. The boundary conditions ordinarily used in periodic electronic-structure calculations correspond to assuming that the modeled material is embedded in a metal connected to the ground and are equivalent to considering the macroscopic components of the internal electric fields to be null. These boundary conditions are commonly referred to as closed-circuit boundary conditions. In this study, we discuss and use an alternative type of boundary conditions, suitable for describing the most common physical situation of a polar material with the surface exposed to the vacuum, that is, under open-circuit conditions. We implement these boundary conditions in a periodic density functional approach and use the resulting energy scheme to study NaCl, MgO, and BaO. A comparison with the experiments shows that periodic density functional calculations employing the open-circuit boundary conditions give an excellent description of both dynamical and dielectric properties of polar materials.
机译：埃瓦尔德（Ewald）的方法在由局部和宏观成分组成的极性材料中产生内部电场。宏观成分是先验未定义的。这取决于施加在宏观介质表面的边界条件。通常在周期性电子结构计算中使用的边界条件对应于以下假设：假定已建模的材料嵌入与地面相连的金属中，并且等效于将内部电场的宏观分量视为零。这些边界条件通常称为闭路边界条件。在这项研究中，我们讨论和使用另一种边界条件，适合描述表面暴露于真空的极性材料（即在开路条件下）的最常见物理情况。我们以周期性密度函数方法实现这些边界条件，并使用所得的能量方案研究NaCl，MgO和BaO。与实验的比较表明，采用开路边界条件的周期性密度泛函计算可以很好地描述极性材料的动力学和介电特性。

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