Insulator-to-half metal transition and enhancement of structural distortions in [Formula: see text] double perovskite oxide via hole-doping.

ABSTRACT: Using density functional theory calculations, we found that recently high-pressure synthesized double perovskite oxide [Formula: see text] exhibits ferrimagnetic (FiM) Mott-insulating state having an energy band gap of 0.20 eV which confirms the experimental observations (Feng et al. in Inorg Chem 58:397-404, 2019). Strong antiferromagnetic superexchange interactions between high-energy half-filled [Formula: see text]-[Formula: see text] and low-energy partially filled [Formula: see text] orbitals, results in a FiM spin ordering. Besides, the effect of 3d transition metal (TM = Cr, Mn, and Fe) doping with 50% concentration at Ni sites on its electronic and magnetic properties is explored. It is established that smaller size cation-doping at the B site enhances the structural distortion, wh

SUBMITTER: Nazir S 

PROVIDER: S-EPMC7806915 | biostudies-literature | 2021 Jan

REPOSITORIES: biostudies-literature