Bulk modulus of cubic perovskites

In this paper, semiempirical formula for the bulk modulus (B in GPa) of perovskite structured solids are elaborated in terms of lattice constant (a in angstrom) and product of ionic charges (Z(a)Z(b)Z(c)) of the bonding. Values of bulk modulus, of the group A(+1)B(+2)X(3), (X = F, Cl, Br), A(+2)B(+4)O(3) and A(+3)B(+3)O(3) cubic perovskites exhibit a linear relationship when plotted against the lattice constant (a) normalization, but fall on different straight lines according to the product of ionic charges of the compounds. The resulting expressions can be applied to a broad selection of perovskite (ABX(3) = A: large cation with different valence, B: transition metal and X: oxides and halides) materials and their modulus predictions are in good agreement with the experimental data and those from ab initio calculations. (C) 2012 Elsevier B. V. All rights reserved.