▎ 摘　　要

The structural, electronic, elastic and vibrational properties of boron nitride (BN) were analyzed using ab initio computational methods based on density functional theory. The exchange-correlation energy functional was evaluated using the local density approximation (LDA) under pressure. BN crystallizes in hexagonal structure (h-BN) with symmetry P6(3)/mmc. The structural transform was obtained at the BN from h-BN transformed into wurtzite (w-BN) with symmetry P6(3)mc at 12.5 GPa. During this phase transformation, intermediate states with space group P (3) over bar m1 and P3m1 were observed. Besides, the electronic properties for the obtained stable phases of BN were calculated. Both structures have a semiconductor character with a direct band gap. We also made elastic and phonon calculations to understand the mechanical and dynamically stability of the obtained phases of BN. BN is stable in both phases. As a result of the literature searches, the obtained intermediate states were first predicted in this study. Thus, we believe that this study will guide the experimental studies to be conducted.