Evincing Structural, Electronic, and Magnetic Attributes of LaFe0.5A0.5O3 (A = Co, Cr, and Ti): DFT‐GGA Recapitulation

Abstract

AbstractIn this article, density functional theory studies are being performed on LaFe0.5A0.5O3 (A = Co, Cr, and Ti) (LFAO). The structural stability of LFAO is inspected using ground state optimization, and enthalpy of formation. The results unveil that LFAO is a ferromagnetic half metallic compound. The calculated magnetic moments, Curie temperature, and electronic band gap are found to change with substitution atoms. All these attributes are explained in detail using DOS and Fermi surface analysis. The results match well with the available literature. The Seebeck coefficient, electrical and thermal conductivity with respect to a time constant are computed using BoltzTrap code. The present dopant compounds show p‐type character with a hole charge carrier. It is expected that studied compounds can be useful for novel spintronic and thermoelectric applications.