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arxiv: cond-mat/0408003 · v1 · submitted 2004-07-30 · ❄️ cond-mat.mtrl-sci · cond-mat.dis-nn

Inclusion of Experimental Information in First Principles Modeling of Materials

classification ❄️ cond-mat.mtrl-sci cond-mat.dis-nn
keywords experimentalmaterialsmethodagreementamorphousfirstprinciplesapplications
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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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