Inclusion of Experimental Information in First Principles Modeling of Materials

Details Inclusion of Experimental Information in First Principles Modeling of Materials Inclusion of Experimental Information in First Principles Modeling of Materials

2004-07-30

arxiv.org/abs/cond-mat/0408003v1

Physics

Condensed Matter

Materials Science

11 pages, 8 PostScript figures, submitted to J. Phys.: Condens. Matter in honor of Mike Thorpe's 60th birthday

Scientific paper

10.1088/0953-8984/16/44/014

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$_2$. 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.

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