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

研究成果: Contribution to journalArticle査読

41 被引用数 (Scopus)

抄録

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.

本文言語英語
論文番号113701
ジャーナルJournal of Applied Physics
105
11
DOI
出版ステータス出版済み - 7 6 2009
外部発表はい

All Science Journal Classification (ASJC) codes

  • 物理学および天文学(全般)

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