Structure prediction based on ab initio simulated annealing for boron nitride

TL;DR

This paper demonstrates a method for predicting boron nitride crystal structures using ab initio simulated annealing, effectively identifying various low-energy configurations including layered and 3D network structures.

Contribution

It introduces an ab initio simulated annealing approach for crystal structure prediction of covalent systems like boron nitride, expanding the applicability of this method.

Findings

Identified ten low-energy boron nitride structures

Included layered and 3D network structures such as wurtzite and zinc blende

Validated the method's effectiveness for covalent systems

Abstract

Possible crystalline modifications of chemical compounds at low temperatures correspond to local minima of the energy landscape. Determining these minima via simulated annealing is one method for the prediction of crystal structures, where the number of atoms per unit cell is the only information used. It is demonstrated that this method can be applied to covalent systems, at the example of boron nitride, using ab initio energies in all stages of the optimization, i.e. both during the global search and the subsequent local optimization. Ten low lying structure candidates are presented, including both layered structures and 3d-network structures such as the wurtzite and zinc blende types, as well as a structure corresponding to the beta-BeO type.