Electrostatic condition for the termination of the opposite face of the slab in density functional theory simulations of semiconductor surfaces

Stanisław Krukowski, Pawe Kempisty, Pawe Strk

Research output: Contribution to journalArticle

35 Citations (Scopus)

Abstract

It is proved that in slab simulations of uniform semiconductor surfaces the electric field in the vacuum space should vanish. In standard approach this condition was achieved by introduction of the dipole correction [J. Neugebauer and M. Scheffler, Phys. Rev. B 46, 16067 (1992)]. An effective and stable method of exact solution of Poisson equation, based on Laplace correction, which attains the zero field condition in the vacuum, is described. The dipole correction to the slab energy is removed. Additionally, a method of the control of electric field within the slab is introduced, applicable in direct simulations of Fermi level influence on the properties of semiconductor surfaces.

Original languageEnglish
Article number113701
JournalJournal of Applied Physics
Volume105
Issue number11
DOIs
Publication statusPublished - Jul 6 2009
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)

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