A comprehensive analysis on elastic, mechanical, thermodynamic and thermoelectric properties of PbSnO 3 : A density functional theory study

The full-potential linearized augmented plane wave (FP-LAPW) method was employed in the framework of density functional theory (DFT) and semi-classical Boltzmann transport theory to compute the electronic, elastic, mechanical, thermal, and thermoelectric characteristics of PbSnO3. The properties are derived using a variety of exchange correlations, that is, local density approximations (LDA), Perdew Burke Ernzerhof generalized gradient approximation (PBE-GGA), Wu-Cohen (WC-GGA), Engel-Vosko GGA (EV-GGA) and Perdew Burke-Ernzerhof generalized gradient approximation improved for solids (PBEsol-GGA), modified Becke-Johnson GGA, (mBJ-GGA), new modified Becke-Johnson GGA (nmBJ-GGA), and unmodified Becke-Johnson GGA, (unmBJ-GGA). In order to accurately describe the characteristics of the perovskite materials, a new modified Becke Johnson (nmBJ) potential is used. In comparison to other computations, the obtained band gap of nmBJ (3.08 eV) is consistent with the other theoretical and experimental findings. The results of our calculations show that PbSnO3 has a direct band gap. In addition, the bulk modulus, elastic constants, Poisson's ratio, shear modulus, anisotropy, and Young's modulus are calculated. The transport theory based on BoltzTraP code is used to calculate electronic transport characteristics such as electrical conductivity and thermal conductivity, Hall-coefficient, and so on in the temperature range 100 to 1200 K. Furthermore, the thermal characteristics such as Debye temperature, specific heat capacity, entropy and thermal expansion coefficient have been analyzed with quasi-harmonic Debye model.