Effects on the glassy phase and electronic structure of [formula omitted] through Mg and Bi substitution

Abstract

We did a comparative study of non-magnetic ions (N = Mg2+ and Bi3+) substitution effects in the net magnetism of 1D Ca3Co1.85N0.15O6, focusing on the two aspects: hole-type doping and chemical disorder effects. We have also provided a theoretical framework using first-principles-based density functional theory calculations to describe the magnetic structure and electronic properties. The Mg substitution does not influence the overall magnetic scenario of the system but directly strikes the electronic properties, while the Bi substitution brings bond randomness induced enhancement of glassy feature. These effects are distinctly apparent from the Curie–Weiss fit, magnetic relaxation measurements, and density functional theory calculations. Out of the experimentally proposed magnetic structure, the density functional theory calculations suggested that the ferromagnetic state to be the ground state in which the system shows insulator/semiconductor behavior for Bi substitution while shifting of Fermi level towards valence band and band crossing at Fermi level confirms hole type substitution of Mg.