Exploration on pressure-induced phase transition of cerium mononitride from first-principles calculations

摘要

Recently, pressure-induced phase transition of CeN from ambient B1 phase to the B2 phase has been experimentally reported at the pressure of 65–70?GPa. Nevertheless, the full transformation of the high-pressure B2 phase has not been observed in the experiment as the authors said. Here we predict an unexpected anti-B10 high-pressure phase which is energetically more preferable than the B2 phase at the studied pressure range, disproving the experimental result. Our argument has been supported by the softening of both elastic constant C44 in B1 phase and transverse acoustic mode at the zone boundary M point of B2 phase.