1. A Delicate Balance between Antiferromagnetism and Ferromagnetism: Theoretical and Experimental Studies of A 2 MRu 5 B 2 (A=Zr, Hf; M=Fe, Mn) Metal Borides
- Author
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Boniface Tsinde Polequin Fokwa, Yuemei Zhang, Nika G. Bakshi, Mikhail E. Itkis, Dejan Stekovic, and Pritam Shankhari
- Subjects
Condensed matter physics ,010405 organic chemistry ,Chemistry ,Organic Chemistry ,chemistry.chemical_element ,Field dependence ,General Chemistry ,Manganese ,010402 general chemistry ,01 natural sciences ,Catalysis ,0104 chemical sciences ,Magnetic field ,Metal ,Ferromagnetism ,visual_art ,Phase (matter) ,visual_art.visual_art_medium ,Antiferromagnetism ,Density functional theory - Abstract
Metal-rich borides with the Ti3 Co5 B2 -type structure represent an ideal playground for tuning magnetic interactions through chemical substitutions. In this work, density functional theory (DFT) and experimental studies of Ru-rich quaternary borides with the general composition A2 MRu5 B2 (A=Zr, Hf, M=Fe, Mn) are presented. Total energy calculations show that the phases Zr2 FeRu5 B2 and Hf2 FeRu5 B2 prefer ground states with strong antiferromagnetic (AFM) interactions between ferromagnetic (FM) M-chains. Manganese substitution for iron lowers these antiferromagnetic interchain interactions dramatically and creates a strong competition between FM and AFM states with a slight preference for AFM in Zr2 MnRu5 B2 and for FM in Hf2 MnRu5 B2 . Magnetic property measurements show a field dependence of the AFM transition (TN ): TN is found at 0.1 T for all phases with predicted AFM states whereas for the predicted FM phase it is found at a much lower magnetic field (0.005 T). Furthermore, TN is lowest for a Hf-based phase (20 K) and highest for a Zr-based one (28 K), in accordance with DFT predictions of weaker AFM interactions in the Hf-based phases. Interestingly, the AFM transitions vanish in all compounds at higher fields (>1 T) in favor of FM transitions, indicating metamagnetic behaviors for these Ru-rich phases.
- Published
- 2020