Abstract
Potential crystal structures of BeB2 were explored using ab initio evolutionary simulations. A new phase with a Cmcm space group was uncovered. It was determined that the Cmcm phase is mechanically and dynamically stable and has a lower enthalpy, from ambient pressure up to 13 GPa, than any previously proposed phases, as measured using first-principles calculations. The crystal structure, phonon dispersion, phase transitions, and mechanical and electronic properties of this phase were investigated.
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