Influence of La doping on elastic and thermodynamic properties of SrMoO 3

Abstract

The elastic and thermodynamic properties for Sr 1− x La x MoO 3 ( x = 0.0, 0.05, 0.1, 0.15, and 0.2) with temperature have been investigated, probably for the first time, by using modified rigid ion model (MRIM). The computed results on the elastic constants ( C 11, C 12, and C 44) are the first report on them. Using these elastic constants we have computed other elastic properties such as B, β, G′, G, E, σ, B/ G ratio, Cauchy pressure ( C 12 − C 44) and Lame's parameters ( μ, λ). We have also reported the thermodynamic properties such as ϕ, f, θ D, θ D1, υ 0, υ 1, γ, and α. The values of Young's modulus, shear modulus and compressibility for SrMoO 3 are in good agreement with the available experimental data. The concentration ( x) dependence of θ D in Sr 1− x La x MoO 3 suggests that increased La doping drives the system effectively away from the strong electron–phonon coupling regime. Specific heat is reported in the wide temperature range and compared with the respective experimental data available in the literature. The thermal expansion coefficient of SrMoO 3 is in good agreement with the other theoretical data.