Elastic and thermodynamic properties of c-BN from first-principles calculations

The elastic constants and thermodynamic properties of c-BN arecalculated using the first-principles plane wave method with therelativistic analytic pseudopotential of the Hartwigen, Goedeckerand Hutter (HGH) type in the frame of local density approximationand using the quasi-harmonic Debye model, separately. Moreover, thedependences of the normalized volume V/V₀ on pressure P, aswell as the bulk modulus B, the thermal expansion α, and theheat capacity C_V on pressure P and temperature T are alsosuccessfully obtained.