Elastic, electronic and thermodynamic properties of fluoro-perovskite KZnF3 via first-principles calculations

Abstract

The elastic, electronic and thermodynamic properties of fluoro-perovskite KZnF3 have been calculated using the full-potential linearized augmented plane wave (FP-LAPW) method. The exchange-correlation potential is treated with the generalized gradient approximation of Perdew-Burke-Ernzerhof (GGA-PBE). Also, we have used the Engel and Vosko GGA formalism (GGA-EV) to improve the electronic band structure calculations. The calculated structural properties are in good agreement with available experimental and theoretical data. The elastic constants Cij are calculated using the total energy variation with strain technique. The shear modulus, Young’s modulus, Poisson’s ratio and the Lame coefficients for polycrystalline KZnF3 aggregates are estimated in the framework of the Voigt-Reuss-Hill approximations. The ductility behavior of this compound is interpreted via the calculated elastic constants Cij. Electronic and bonding properties are discussed from the calculations of band structure, density of states and electron charge density. The thermodynamic properties are predicted through the quasi-harmonic Debye model, in which the lattice vibrations are taken into account. The variation of bulk modulus, lattice constant, heat capacities and the Debye temperature with pressure and temperature are successfully obtained.