Inclusion of Experimental Information in First Principles Modeling of Materials
Parthapratim Biswas, De Nyago Tafen, Raymond Atta-Fynn, D. A. Drabold
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 GeSe2. 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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