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Inclusion of Experimental Information in First Principles Modeling of Materials

Parthapratim Biswas·De Nyago Tafen·Raymond Atta-Fynn·D. A. Drabold
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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$_2$. 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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Parthapratim Biswas, De Nyago Tafen, Raymond Atta-Fynn, D. A. Drabold. 2004-07-30. Inclusion of Experimental Information in First Principles Modeling of Materials. https://doi.org/10.1088/0953-8984%2F16%2F44%2F014

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