Structural, elastic and thermodynamic properties of anti-ReO3 type Cu3N under pressure from first principles

The structural, elastic and thermodynamic properties of anti-ReO3 type Cu3N under pressure are investigated by performing first principles calculations within generalized gradient approximation. The equilibrium structural parameters are calculated. The elastic constants, elastic anisotropy, bulk modulus, shear modulus, Young’s modulus, and Poisson’s ratio dependencies on pressure are also calculated. The thermodynamic properties of anti-ReO3 type Cu3N are calculated by using the quasi-harmonic Debye model. The dependencies of the Debye temperature and the heat capacity, as well as the thermal expansion coefficient and Grüneisen parameter on pressure and temperature are investigated systematically in the ranges of 0–5 GPa and 0–300 K. Our structural and some other results are in agreement with the available experimental and theoretical data.

► Structure and electronic properties are presented. ► The pressure dependence of elastic properties is investigated. ► The thermodynamic properties are calculated.