Inclusion of Experimental Information in First Principles Modeling of Materials
Materials Science
2009-11-10 v1 Disordered Systems and Neural Networks
Abstract
We propose a novel approach to model amorphous materials using a first principles density functional method while simultaneously enforcing agreement with selected experimental data. We illustrate our method with applications to amorphous silicon and glassy GeSe. The structural, vibrational and electronic properties of the models are found to be in agreement with experimental results. The method is general and can be extended to other complex materials.
Keywords
Cite
@article{arxiv.cond-mat/0408003,
title = {Inclusion of Experimental Information in First Principles Modeling of Materials},
author = {Parthapratim Biswas and De Nyago Tafen and Raymond Atta-Fynn and D. A. Drabold},
journal= {arXiv preprint arXiv:cond-mat/0408003},
year = {2009}
}
Comments
11 pages, 8 PostScript figures, submitted to J. Phys.: Condens. Matter in honor of Mike Thorpe's 60th birthday