Density functional calculation of work function using charged slab systems

Seiji Kajita, Takashi Nakayama, Jun Yamauchi

Research output: Contribution to journalArticle

25 Citations (Scopus)

Abstract

To check the relevance of charged-slab calculation, work functions of Al(111), Si(111) and TiO2(110) surfaces are calculated using repeated charged slabs in density functional theory. It is shown that the charged-slab calculation can provide work functions which are in agreement with those by the conventional density-functional method using neutral surfaces. Moreover, it is shown that the charged-slab calculation is sensitive to the boundary condition; the charged surfaces often induces a non-uniform electricfield in a vacuum region, which produces unphysical interactions between repeated charged slabs and errors in calculated results unless the vacuum thickness is enough large.

Original languageEnglish
Pages (from-to)120-123
Number of pages4
JournalJournal of Physics: Conference Series
Volume29
Issue number1
DOIs
Publication statusPublished - 2006 Jan 1

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slabs
vacuum
boundary conditions
density functional theory
interactions

ASJC Scopus subject areas

  • Physics and Astronomy(all)

Cite this

Density functional calculation of work function using charged slab systems. / Kajita, Seiji; Nakayama, Takashi; Yamauchi, Jun.

In: Journal of Physics: Conference Series, Vol. 29, No. 1, 01.01.2006, p. 120-123.

Research output: Contribution to journalArticle

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