Investigations of half-metallic ferromagnetism and thermoelectric properties of cubic XCrO3 (X = Ca,Sr,Ba) compounds via first-principles approaches

In this paper, the physical aspects of the cubic phase XCrO3 (X=Ca,Sr,Ba) perovskites are studied by employing full-potential linearized augmented plane wave plus local orbital (FP-LAPW+lo) method. These compounds have been found stable in ferromagnetic (FM) phase since they possess lower energy in FM phase compared to non-FM phase and their stability is also confirmed by calculating the enthalpy of formation (ΔH). The electronic structures of these compounds are analyzed with Trans and Blaha modified Becke-Johnson potential (TB-mBJ) for both spin up and spin down channels, which indicate their half-metallic characters. Analysis of density of states (DOS) shows major contributions of O-2p states in the valence band and Cr 3d-state in conduction band. A comparative analysis of crystal field effect (ΔEcrystal) and the exchange energies (direct Δx(d) and indirect Δx(pd)) tells about the main part of electronic spin in ferromagnetic character. The calculated magnetic moments make these compounds favorable for spintronic applications. In the end, thermoelectric parameters are computed for 200 K-800 K temperature range to explore potential of these compounds for applications in renewable energy devices.