Electronic and mechanic properties of a new cubic boron nitride

Abstract The current work introduces a new type of cubic boron nitride with a special sodalite cage structure, named Cubic-B 6 N 6 , based on the first principle of density functional theory (DFT). After determining the lattice parameters at the lowest energy state, the phonon spectra and elastic constants were calculated to demonstrate the dynamical and mechanical stability of the structure, respectively. Cubic-B 6 N 6 possesses its bulk modulus of 274.0 GPa, shear modulus of 258.5 GPa, Young’s modulus of 675.8 GPa and Poisson's ratio of 0.09, indicating its large hardness. The electronic band structure indicates that Cubic-B 6 N 6 is an insulator with a wide indirect band gap of 5.97 eV (HSE06). Moreover, XRD and Raman spectra are calculated to predict the experimental characteristics of Cubic-B 6 N 6 . Due to the large bulk modulus and large band gap, Cubic-B 6 N 6 may provide potential super-hard and electronic resistance applications.