Inclusion of Experimental Information in First Principles Modeling of Materials

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.

11 pages, 8 PostScript figures, submitted to J. Phys.: Condens. Matter in honor of Mike Thorpe's 60th birthday

References in corpus (1)

• Reverse Monte Carlo modeling of amorphous silicon

Cited by in corpus (4)

• Experimentally Constrained Molecular Relaxation: The Case of Glassy GeSe2
• Experimentally Constrained Molecular Relaxation: The case of hydrogenated amorphous silicon
• Realistic inversion of diffraction data for an amorphous solid: the case of amorphous silicon
• Nearly defect-free dynamical models of disordered solids: The case of amorphous silicon