论文标题
在周期性边界条件下带电的表面和平板
Charged surfaces and slabs in periodic boundary conditions
论文作者
论文摘要
平面波密度的功能理论代码通常在所有三个维度上都假定周期性。这在研究带电系统时会遇到困难，例如每个单位细胞的能量变得无限，即使通过引入统一中和背景重新拟合的能量，与细胞大小的收敛非常慢。该周期性引入了杂散的电场，这些电场随细胞大小而缓慢衰减，并减慢与基态电荷密度相关的其他特性的收敛性。本文提出了一种简单的自搭配技术，用于在2D周期性的特定几何形状中产生能量和电荷分布的快速收敛，用于研究表面。
Plane wave density functional theory codes generally assume periodicity in all three dimensions. This causes difficulties when studying charged systems, for instance energies per unit cell become infinite, and, even after being renormalised by the introduction of a uniform neutralising background, are very slow to converge with cell size. The periodicity introduces spurious electric fields which decay slowly with cell size and which also slow the convergence of other properties relating to the ground state charge density. This paper presents a simple self-consistent technique for producing rapid convergence of both energies and charge distribution in the particular geometry of 2D periodicity, as used for studying surfaces.
