论文标题
在有限的电场下，第一原理LCPAO方法用于绝缘体
First-principles LCPAO Approach for Insulators under Finite Electric Field
论文作者
论文摘要
我们提出了基于现代极化理论的有限电场方法的线性 - 原子轨道方案。我们得出了原子上力的有效潜力的矩阵元素和原子上力的相应项。此外，我们成功地评估了典型的半导体和绝缘材料的介电常数和天生的有效指控。我们的形式主义将有助于研究电场下的材料。
We propose a linear-combination-of-pseudo-atomic-orbitals scheme for a finite electric field method based on the modern theory of polarization. We derive the matrix elements of the effective potential for the field and the corresponding terms of the forces on atoms. In addition, we successfully evaluated the dielectric constants and Born effective charges of typical semiconducting and insulating materials. Our formalism will aid in the study of materials under electric fields.
