论文标题
2D材料的适当AB-Initio介电函数及其可极化厚度
Proper ab-initio dielectric function of 2D materials and their polarizable thickness
论文作者
论文摘要
在本文中，我们得出了一种形式主义，使我们能够将层间贡献分离出对周期性阵列的2D材料的极化性的贡献。为此，引入了有效的配置功能。它们构成了一个紧密结合的层定位基础，涉及两个长度，有效的厚度$ d $的特征是2D材料的特征和层间分离$ l $。该方法允许在同一形式主义中，可以通过AB-Initio周期性计算（自上而下的策略）计算单层介电函数，或者堆叠几种2D材料来生成有限的厚度范围范德华瓦尔斯异质结构（自下而上策略）。
In this paper we derive a formalism allowing us to separate inter-layer contributions to the polarizability of a periodic array of 2D materials from intra-layer ones. To this aim, effective profile functions are introduced. They constitute a tight-binding-like layer-localized basis involving two lengths, the effective thickness $d$ characteristic of the 2D material and the inter-layer separation $L$. The method permits, within the same formalism, either to compute the single-layer dielectric function from an ab-initio periodic calculation (top-down strategy) or to stack several 2D materials to generate a finite-thickness van der Waals heterostructure (bottom-up strategy).
