Abstract
Utilizing the crystal structure prediction method (CALYPSO), a tetragonal BCO compound (tI12-B6C4O2 with I4¯m2 symmetric structure) was predicted. Computed formation enthalpies, elastic constants and phonon dispersion spectra certify that tI12-B6C4O2 is thermodynamically, dynamically and mechanically stable. Our results indicate that tI12-B6C4O2 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 tI12-B6C4O2 is a typical for conductor with sp3 hybrid BC and BO covalent bonds.
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