Theoretical prediction of the structural, elastic, electronic, optical and thermal properties of the cubic perovskites CsXF3 (X = Ca, Sr and Hg) under pressure effect

Abstract: Some physical properties of the cubic perovskites CsXF3 (X = Ca, Sr and Hg) have been investigated using pseudopotential plane-wave method based on the density functional theory. The calculated lattice parameters within GGA and LDA agree reasonably with the available experimental data. The elastic constants and their pressure derivatives are predicted using the static finite strain technique. We derived the bulk and shear moduli, Young''s modulus, Poisson''s ratio and Lamé’s constants for ideal polycrystalline aggregates. The analysis of B/G ratio indicates that CsXF3 (X = Ca, Sr and Hg) are ductile materials. The thermal effect on the volume, bulk modulus, heat capacity and Debye temperature was predicted. [Copyright &y& Elsevier]