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

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dc.creatorKajita, Seiji
dc.creatorNakayama, Takashi
dc.creatorKawai, Maki
dc.date2006-09-28
dc.date.accessioned2026-07-07T07:23:44Z
dc.date.available2026-07-07T07:23:44Z
dc.descriptionA 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.
dc.description5pages, 4 figures, submitted to JPSJ
dc.identifierhttps://arxiv.org/abs/cond-mat/0609729
dc.identifierhttp://arxiv.org/abs/cond-mat/0609729
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/116095
dc.subjectMaterials Science
dc.titleAb-initio calculation method for charged slab systems using field-induced gaussian sheet
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