First-principles calculations of charged surfaces and interfaces: A plane-wave nonrepeated slab approach

M. Otani and O. Sugino
Phys. Rev. B 73, 115407 – Published 13 March 2006

Abstract

A new first-principles computational approach to a charged surface/interface is presented. The surface is modeled as a slab imposed with boundary conditions to screen the excess surface charge. To treat this model, which is nonperiodic in the surface normal direction, a standard pseudopotential plane-wave scheme is modified at the Poisson solver part with the help of the Green's function technique. Benchmark calculations are done for AlSi(111) with the bias voltage applied between the surface and the model scanning tunneling microscopy (STM) tip, the model back gate, or the model solution. The calculations are found to be efficient and stable, and their implementation is found to be easy. Because of the flexibility, the scheme is considered to be applicable to more general experimental situations.

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  • Received 15 September 2005

DOI:https://doi.org/10.1103/PhysRevB.73.115407

©2006 American Physical Society

Authors & Affiliations

M. Otani and O. Sugino

  • Institute for Solid State Physics, University of Tokyo, 5-1-5 Kashiwanoha, Kashiwa 277-8581, Japan and CREST, Japan Science and Technology Agency, 4-1-8 Honcho Kawaguchi, Saitama, Japan

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Issue

Vol. 73, Iss. 11 — 15 March 2006

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