First-principle study of structural, elastic anisotropic, and thermodynamic properties of P4̅m2-BC₇

The structural, elastic anisotropy and thermodynamic properties of the P4̅m2-BC₇ are investigated using first-principles density functional calculations and the quasi-harmonic Debye model. The obtained structural parameters and elastic modulus are in consistency with the available theoretical data. Elastic constants calculations show that P4̅m2-BC₇ is elastic anisotropic. The bulk modulus as well as other thermodynamic quantities of P4̅m2-BC₇ (including the Grüneisen constant, heat capacity and thermal expansion) on temperatures and pressures have also been obtained.