Bulk modulus of cubic perovskites

• Published in: Journal of alloys and compounds Vol. 541; pp. 210 - 214
• Main Authors: Verma, A.S., Kumar, A.
• Format: Journal Article
• Language: English
• Published: Kidlington Elsevier B.V 15.11.2012; Elsevier
• Subjects: Alloys; Bonding; Bulk modulus; Condensed matter: structure, mechanical and thermal properties; Exact sciences and technology; Ferroelectrics; Inorganic compounds; Lattice parameters; Mathematical analysis; Oxides; Perovskites; Physics; Structure of solids and liquids; crystallography; Structure of specific crystalline solids; Transition metals; Bulk modulus; Ferroelectrics; Valence; Oxides; Perovskites; Ab initio calculations; Fluorides; Semiempirical method; Lattice parameters
• ISSN: 0925-8388; 1873-4669
• DOI: 10.1016/j.jallcom.2012.07.027

► We present bulk modulus for cubic perovskites with the help of ionic charge theory. ► The proposed model only the lattice parameter is required as input. ► The method turns out to be widely applicable. 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 Å) and product of ionic charges (ZaZbZc) of the bonding. Values of bulk modulus, of the group A+1B+2X3, (X=F, Cl, Br), A+2B+4O3 and A+3B+3O3 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 (ABX3=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.