Theoretical exploring the mechanical and electrical properties of tI12-B6C4O2

Abstract Utilizing the crystal structure prediction method (CALYPSO), a tetragonal B C O compound ( t I12 - B 6 C 4 O 2 with I 4 ¯ m2 symmetric structure) was predicted. Computed formation enthalpies, elastic constants and phonon dispersion spectra certify that t I12-B 6 C 4 O 2 is thermodynamically, dynamically and mechanically stable. Our results indicate that t I12 - B 6 C 4 O 2 has large mechanical moduli and high hardness (21.9 GPa). The directional dependences of the Young’s modulus, shear modulus and Poisson’s ratio have been visualized to analysis the mechanical anisotropy. The calculated band structure and partial density of state revealed that t I12 - B 6 C 4 O 2 is a typical for conductor with sp 3 hybrid B C and B O covalent bonds.