Ab-initio study of structural, electronic, phonon, X-ray spectroscopy, and the optoelectronic properties of D-block metals (Cr, Mn, Co, and Ni) substitution of barium oxide based-perovskites

Abstract

Recently, transition metal doped superlattice has shown an anomalous optical band gap of 1.6 eV, about 1 eV lower than either parent element (Barium) majorly, making it appropriate for several applications including magnetism and superconducting materials. In the current study, the structural, electronic, phonon, thermodynamic, and the magnetic ordering of BaXO3 (X = Cr, Mn, Co, and Ni) has been examined using density functional theory (DFT). From the results, the investigated materials show a ferromagnetic behavior with the band gap of range 0.95–1.04 eV, and average absolute magnetization are 2.64, 3.67, 3.19, and 0.01 Bohr magneton/cell for BaCrO3, BaMnO3, BaCoO3, and BaNiO3, respectively. Furthermore, it is conceivable that the Compton profiles of BaXO3(X= Cr, Mn, Co, and Ni) are magnetic due to the substantial exchange-correlation dependence of their Compton profiles, which is shown from the phonon and X-ray distributions, thermodynamic calculation, and mechanically portrayed features of BaXO3. It was further discovered that doping could increase each TM (Cr, Mn, Co, and Ni) atom's magnetic moment. This study demonstrates a novel method for utilizing this revolutionary kind of cubic ferrites for spintronic applications in solid-state electronics.