Thermodynamic properties of cubic boron-nitride crystal by path integral Monte Carlo simulations

Abstract

Path integral Monte Carlo simulations in the isothermal-isobaric ensemble have been used to study the cubic boron-nitride crystal. We have studied the temperature dependence of the unit cell volume, bulk modulus, heat capacity, thermal expansion, and Grüneisen parameter at pressures of up 162 GPa. The obtained results are compared with classical Monte Carlo results, density functional theory calculations, and with experimental data.