Thermophysical properties of Pr1−xCaxCoO3

In the present paper, the thermophysical properties of PrCoO3 cobaltates is mapped here with reference to the changed local environment at A-site due to calcium doping for the first time using Rigid Ion Model (RIM). The specific heat and there by thermal expansion for temperature (1 K ≤ T ≤ 1000 K) of Pr1−xCaxCoO3 (x = 0.0–0.5) are presented. The trends of variation of our computed results on specific heat with temperature are in more or less similar with corresponding experimental data for almost all the compositions (x) of Pr1−xCaxCoO3. Strong electron–phonon interactions are present in these compounds which causes the variation of the lattice specific heat (Cv(lattice)) with cation doping of varying size and valence. In addition, we have computed the thermal expansion (α), bulk modulus (B), cohesive energy (ϕ), molecular force constant (ƒ), and Restsrahalen frequency (υ) whose results are discussed in detail.

► Present investigations reaffirm the presence of strong electron–phonon interactions in Pr1−xCaxCoO3 (0.0 ≤ x ≤ 0.5).
► The negative values of cohesive energy show the stability of these compounds.
► Probably the first report on the thermal expansion to understand the anharmonicity in Pr1−xCaxCoO3.