Unveiling Insulating Ferro and Ferrimagnetism in Double-Double Perovskite Oxides
Abstract
The emergence of ferro- and ferrimagnetic behavior in insulating materials is uncommon, largely due to Hund's rules. Utilizing symmetry analysis, first-principles methods, and classical Monte Carlo simulations, blackwe report technologically important insulating ferro and ferrimagnetic double-double perovskite oxides. Our study predicts LaAMnNiO6 (A = V, Cr, Mn, Co, and Ni) as promising candidates for spintronic and optical applications exhibiting band gaps between 1.3 eV and 1.9 eV. We explain the mechanisms driving band gap openings and magnetic exchange interactions in these ferro and ferrimagnetic compounds. Monte Carlo simulations, together with state-of-the-art orbital-decomposed exchange parameter analysis, reveal intriguing variations in magnetic transition temperatures (up to 242 K) and the corresponding exchange mechanisms in all LaAMnNiO6 compounds. In addition, we assess the thermodynamic and dynamic stability of these compounds to comment on the feasibility of these systems.
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