The present investigation searched for new boron nitride (BN) polymorphs by means of first-principles simulations. The ab initio random structure searching strategy was implemented. The electronic and mechanical properties and equation of states of three new metastable B₄N₄ crystal forms with equilibrium energies close to the most stable BN form, c-BN, are presented. Results show either dynamically stable semiconductors or insulators, one of which is even slightly harder than c-BN. The equation of states is also presented and a phase transition is predicted.

Citation

Éric Germaneau et al 2013 J. Phys.: Condens. Matter 25 125504