STRUCTURAL, ELECTRONIC AND THERMAL PROPERTIES OF THE CUBIC PEROVSKITE TYPE SrLiF3

Abstract

The In this work, we study the structural, electronic and thermal properties of the cubic perovskite-type SrLiF3, using the full-potential linearized augmented plane wave method within density functional theory. We used the local density approximation LDA and the generalized gradient approximation GGA. The ground state properties such as lattice constants and bulk modulus are in good agreement with numerous experimental and theoretical data. The quasi-harmonic Debye model, using a set of total energy versus volume calculations obtained with FP-LAPW method is applied to study the thermal and vibration affects. Temperature effect on the lattice parameter, bulk modulus, thermal expansion coefficient, heat capacity and Debye temperature is calculated from the nonequilibrium Gibbs function