Ab-initio calculation method for charged slab systems using field-induced gaussian sheet
Materials Science
2007-05-23 v1
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.
Keywords
Cite
@article{arxiv.cond-mat/0609729,
title = {Ab-initio calculation method for charged slab systems using field-induced gaussian sheet},
author = {Seiji Kajita and Takashi Nakayama and Maki Kawai},
journal= {arXiv preprint arXiv:cond-mat/0609729},
year = {2007}
}
Comments
5pages, 4 figures, submitted to JPSJ