Nonreversible Transition from the Hexagonal to Wurtzite Phase of Boron Nitride
Wurtzite Boron Nitride (wBN) is a wide band gap BN polymorph with unique mechanical properties such as hardness and stiffness. Initially synthesized in 1963 by transforming hexagonal BN (hBN) under high temperature and pressure conditions, wBN can now be stabilized at atmospheric pressure to obtain high-quality samples. Our first-principles study investigates the electronic, vibrational, and optical properties of wBN across a broad range of pressures. We account for the electron-hole interaction