Inverse simulated annealing: Improvements and application to amorphous InSb

TL;DR

This paper introduces an improved inverse simulated annealing technique for determining the structure of complex disordered materials, demonstrated on amorphous InSb, achieving results consistent with experimental data.

Contribution

The paper presents a novel enhancement to inverse simulated annealing for first-principles structure determination of disordered systems.

Findings

Network is predominantly tetrahedral

Results align well with experimental data

Method effectively models amorphous InSb

Abstract

An improved inverse simulated annealing method is presented to determine the structure of complex disordered systems from first principles in agreement with available experimental data or desired predetermined target properties. The effectiveness of this method is demonstrated by revisiting the structure of amorphous InSb. The resulting network is mostly tetrahedral and in excellent agreement with available experimental data.