First-principles calculations of the elastic and electronic properties of the cubic perovskites SrMO3 (M = Ti, V, Zr and Nb) in comparison with SrSnO3

摘要

We have performed accurate ab initio total energy calculations using the full-potential linearized augmented plane wave (FP-LAPW) method with the generalized gradient approximation (GGA) for the exchange-correlation potential to investigate the systematic trends for structural, elastic and electronic properties of cubic SrMO3 perovskites' family depending on the type of M cations (d(0): Ti, Zr, d(1): V, Nb and p: Sn). The optimized lattice parameters, independent elastic constants C-11, C-12 and C-44), bulk modulus (B), compressibility (beta), shear modulus (G), Young's modulus (Y), Poisson's ratio (v), Lame's coefficients (mu, lambda), as well as band structure, density of states and electron density distributions are obtained and analyzed in comparison with the available theoretical and experimental data. For the first time the numerical estimates of elastic parameters of the polycrystalline SrMO3 ceramics (in framework of the Voigt-Reuss-Hill approximation) are performed. (C) 2007 Elsevier Masson SAS. All rights reserved.