Inclusion of Experimental Information in First Principles Modeling of Materials

TL;DR

This paper introduces a new first principles modeling approach for amorphous materials that incorporates experimental data to improve accuracy, demonstrated on silicon and GeSe2, with results aligning well with experiments.

Contribution

A novel method combining first principles calculations with experimental data enforcement for modeling amorphous materials.

Findings

Models match experimental structural data

Vibrational and electronic properties agree with experiments

Method applicable to various complex 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.