The inclusion of experimental information in first principles modelling of materials
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.
Journal of Physics Condensed Matter
- Pub Date:
- November 2004
- Condensed Matter - Materials Science;
- Condensed Matter - Disordered Systems and Neural Networks
- 11 pages, 8 PostScript figures, submitted to J. Phys.: Condens. Matter in honor of Mike Thorpe's 60th birthday