Ab-initio calculation method for charged slab systems using field-induced gaussian sheet

TL;DR

This paper introduces a novel ab-initio calculation method for charged slab systems that employs field-induced Gaussian sheets to simulate charged surfaces efficiently and accurately.

Contribution

The method uses density-variable charged sheets to maintain constant potential and charge neutrality, simplifying simulations of charged surfaces in vacuum regions.

Findings

Efficient simulation of charged surfaces with low computational cost

Realistic modeling of scanning tunneling microscope tips and electrochemical references

Easy integration into existing repeated-slab computational frameworks

Abstract

A new repeated-slab calculation method is developed to simulate the electronic structures of charged surfaces by arranging density-variable charged sheets in vacuum regions to realize a constant potential on the charged sheets and maintain the charge neutrality condition. The charged sheets are fabricated so as to screen an electric field from charged slabs; consequently, they act like a counter electrode composed of flat perfect conductors, modeling a tip of a scanning tunneling microscope or a reference electrode in an electrochemical cell. This method has the advantages of ease of implementation into existing repeated-slab programs and low computational costs.