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Title: Surface Passivation Optimization Using DIRECT

Authors:
; ; ;
Publication Date:
Research Org.:
National Renewable Energy Lab. (NREL), Golden, CO (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
976974
DOE Contract Number:
AC36-08GO28308
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Computational Physics; Journal Volume: 224; Journal Issue: 2, 2007
Country of Publication:
United States
Language:
English
Subject:
77 NANOSCIENCE AND NANOTECHNOLOGY; 97 MATHEMATICS AND COMPUTING; Computational Sciences

Citation Formats

Graf, P. A., Kim, K., Jones, W. B., and Wang, L. W.. Surface Passivation Optimization Using DIRECT. United States: N. p., 2007. Web. doi:10.1016/j.jcp.2006.10.033.
Graf, P. A., Kim, K., Jones, W. B., & Wang, L. W.. Surface Passivation Optimization Using DIRECT. United States. doi:10.1016/j.jcp.2006.10.033.
Graf, P. A., Kim, K., Jones, W. B., and Wang, L. W.. Mon . "Surface Passivation Optimization Using DIRECT". United States. doi:10.1016/j.jcp.2006.10.033.
@article{osti_976974,
title = {Surface Passivation Optimization Using DIRECT},
author = {Graf, P. A. and Kim, K. and Jones, W. B. and Wang, L. W.},
abstractNote = {},
doi = {10.1016/j.jcp.2006.10.033},
journal = {Journal of Computational Physics},
number = 2, 2007,
volume = 224,
place = {United States},
year = {Mon Jan 01 00:00:00 EST 2007},
month = {Mon Jan 01 00:00:00 EST 2007}
}
  • 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.
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