Abstract
Here, we report the ab-initio studies to explore physical aspects of Lanthanide-based perovskites LaYO3 (Y = Cr and Mn), using full-potential linearized augmented plane waves logic. The calculated values of lattice constants were 3.91 angstrom and 3.86 angstrom for LaCrO3 and LaMnO3 respectively with PBEsol-GGA, comparable with available experimental data. Band structure and density of states played pivotal role in determination of the electronic properties. Figuring the exchange splitting energies (Delta(x)(d) and Delta(x) (pd)), crystal field energy (Delta(CF)) and Jahn-Teller energy (Delta(JT)) traverse the ferromagnetic semiconducting nature of studied La-perovskites. In addition, BoltzTraP code implemented to interrogate the thermoelectric properties.