First-principles calculations of the elastic and electronic properties of the cubic perovskites SrMO<sub>3sub> (M = Ti, V, Zr and Nb) in comparison with SrSnO<sub>3sub>
- 作者：I.R. Shein ; V.L. Kozhevnikov ; A.L. Ivanovskii
- 关键词：First principle ; Perovskites SrMO<sub>3sub> ; Elastic properties ; Polycrystalline ceramic ; Electronic band structure
- 刊名：Solid State Sciences
- 出版年：2008
- 期刊代码：98_12932558
- 类别：ch
- 出版时间：February 2008
- 卷：10
- 期：2
- 页码：217-225
- 文件大小：711 K
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 SrMO<sub>3sub> perovskites' family depending on the type of M cations (d<sup>0sup>: Ti, Zr, d<sup>1sup>: V, Nb and p: Sn). The optimized lattice parameters, independent elastic constants (C<sub>11sub>, C<sub>12sub> and C<sub>44sub>), bulk modulus (B), compressibility (β), shear modulus (G), Young's modulus (Y), Poisson's ratio (ν), Lamé's coefficients (μ, λ), 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 SrMO<sub>3sub> ceramics (in framework of the Voigt–Reuss–Hill approximation) are performed.