Publications Repository - Helmholtz-Zentrum Dresden-Rossendorf

This paper presents a detailed study of boron nitrides
at hydrostatic pressures. Cohesive properties of zincblende (c-BN), wurtzite
(w-BN), hexagonal (h-BN), rhombohedral (r-BN) and rocksalt structure are
calculated by systematic optimization of unit cell parameters using total-energy
DFT techniques. With focus on the very rarely discussed layered modifications
the p - V equation of states are derived. It is confirmed taht the isothermal
bulk modulus of the sp2 bonded phases is more than ten times smaller in
comparison to the dense phases. Additionally the equilibrium line of c-BN
and h-BN in the phase p, T diagram is estimated. According to recent experimental
reports c-BN is predicted as stable modification at standard conditions.