Physics – Condensed Matter – Materials Science
Scientific paper
2006-09-28
Physics
Condensed Matter
Materials Science
5pages, 4 figures, submitted to JPSJ
Scientific paper
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.
Kajita Seiji
Kawai Maki
Nakayama Takashi
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