Wen, B., Zhao, J., Melnik, R. and Tian, Y.
Phys. Chem. Chem. Phys., DOI: 10.1039/C1CP20435A, 2011
A novel polymorph of boron nitride (BN) with a body-centered tetragonal structure (bct-BN) has been predicted using first-principles calculations. The structural, vibrational, and mechanical calculations indicated that bct-BN is mechanically stable at zero pressure. When pressure is above 6 GPa, bct-BN becomes energetically more stable than h-BN. The bct-BN appears to be an intermediate phase between h-BN and w-BN due to a low energy barrier from h-BN to w-BNvia bct-BN. Our results also indicated that the structure of unknown E-BN phase might be bct-BN.