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 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.