Cubic phases of BCN; A First-principles study

Kim, E.*; Pang, T.*; Utsumi, Wataru; Solozhenko, V. L.*; Zhao, Y.*

First-principles calculations are performed and analyzed to identify different cubic phases of BCN synthesized experimentally. With a proper choice of the supercell, cutoff energy, and sampling points, the cubic phases are found to be stable theoretically. The bulk modulus from elastic stiffness constants for each of the phases is in excellent agreement with available experimental data. The high-density phases are characterized by the existence of C-C bonds, whereas the low-density phase is characterized by the absence of C-C bonds. From the calculated equation of state and the available experimental data, we show that the unique feature of each of the cubic BCN phases is a direct result of the corresponding local electronic structure and chemical bonding in the system.