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.

First principles computation of novel hydrogen-doped CsSrO3 with excellent optoelectronic properties as a potential photocatalyst for water splitting

“…Extinction coefficient spectra are displayed in the insets of figure 9(c) for different concentrations. The extinction coefficient k(ω) plots, which exhibit a similar pattern to the α(ω), are displayed in figure 9[71].…”

Investigation of structural and electronic properties of double perovskites A2LnRuO6 (A = Ba, Ca; Ln = Eu, Dy)

“…More recently, compounds containing pentavalent Ruthenium ion (Ru 5+ ), such as A 2 LnRuO 6 (A = Ba, Sr, and Ca; Ln = lanthanide element), have gained significant interest due to their intriguing structural and magnetic properties. Despite the fact that the structure and magnetic properties of A 2 LnRuO 6 have been extensively studied experimentally, very few researchers have offered a theoretical insight [16][17][18][19][20][21][22][23][24][25][26][27][28][29]. When Ca/Sr replaces Ba in Ba 2 LnRuO 6 , the cubic structure changes into monoclinic [21,22,27,28].…”