Possible Half‐Metallic Ferromagnetism in Rare‐Earth Metals Based Ruthenate Double Perovskites: Ba2RERuO6 (RE = Dy, Tm)

Abstract

Herein, a systematic mechanism behind long‐range ferromagnetic (FM) ground state is described based on 4d–4f interactions demonstrated in strongly correlated Ba2DyRuO6 and Ba2TmRuO6 double‐perovskite (DP) systems. Density functional theory (DFT) + U based possible half‐metallic FM nature of the considered DPs is realized along with integer values of spin magnetic moments (8.0 and 3.0 μB f.u.−1, respectively). This robust FM configuration is mainly dependent on Ru5+ and rare‐earth (RE3+) elements highlighting the importance of B‐site cationic ordering approach used in present study. The optical response of considered rare‐earth ruthenate DPs is also scrutinized, implying their potential usage in optical filter devices. The DFT + U based results are validated via comparing with existing experimental literature. This study suggests Ba2DyRuO6 and Ba2TmRuO6 as a novel addition to the family of half metals and will surely pave the way for materialists to experimentally explore their physical features for spintronic usage.