Surface passivation optimization using DIRECT

Peter Gräf

doi:10.1016/j.jcp.2006.10.033

2007-06-01

PRE

DOI：10.1016/j.jcp.2006.10.033

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摘要

En 中文

We describe a systematic and efficient method of determining pseudo-atom positions and potentials for use in nanostructure calculations based on bulk empirical pseudopotentials (EPMs). Given a bulk EPM for binary semiconductor X, we produce parameters for pseudo-atoms necessary to passivate a nanostructure of X in preparation for quantum mechanical electronic structure calculations. These passivants are based on the quality of the wave functions of a set of small test structures that include the passivants. Our method is based on the global optimization method DIRECT. It enables and/or streamlines surface passivation for empirical pseudopotential calculations. (c) 2006 Elsevier Inc. All rights reserved.

Keyword:

global optimization

electronic structure

nanostructure

surface passivation

pseudopotentials

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期刊

Journal of Computational Physics

IF:

3.8

论文数:

1.6W

被引数:

7.4W

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