1. Structure, bonding, and magnetic response in two complex borides: Zr2Fe1−δRu5+δB2 and Zr2Fe1−δ(Ru1−xRhx)5+δB2
- Author
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Jakoah Brgoch, Ruslan Prozorov, Steven Yeninas, and Gordon J. Miller
- Subjects
Materials science ,Fermi level ,Intermetallic ,Electronic structure ,Condensed Matter Physics ,Antibonding molecular orbital ,Electronic, Optical and Magnetic Materials ,Inorganic Chemistry ,symbols.namesake ,Crystallography ,Magnetization ,Ferromagnetism ,Ferrimagnetism ,Materials Chemistry ,Ceramics and Composites ,symbols ,Crystallite ,Physical and Theoretical Chemistry - Abstract
Polycrystalline samples of two complex intermetallic borides Zr 2 Fe 1− δ Ru 5+ δ B 2 and Zr 2 Fe 1− δ (Ru 1− x Rh x ) 5+ δ B 2 ( δ =ca. 0.10; x =0.20) were synthesized by high-temperature methods and characterized by single-crystal X-ray diffraction, energy dispersive spectroscopy, and magnetization measurements. Both structures are variants of Sc 2 Fe(Ru 1− x Rh x ) 5 B 2 and crystallize in the space group P 4/ mbm (no. 127) with the Ti 3 Co 5 B 2 -type structure. These structures contain single-atom, Fe-rich Fe/Ru or Fe/Ru/Rh chains along the c -axis with an interatomic metal-metal distance of 3.078(1) A, a feature which makes them viable for possible low-dimensional temperature-dependent magnetic behavior. Magnetization measurements indicated weak ferrimagnetic ordering with ordering temperatures ca. 230 K for both specimens. Tight-binding electronic structure calculations on a model “Zr 2 FeRu 5 B 2 ” using LDA yielded a narrow peak at the Fermi level assigned to Fe–Fe antibonding interactions along the c -axis, a result that indicates an electronic instability toward ferromagnetic coupling along these chains. Spin-polarized calculations of various magnetic models were examined to identify possible magnetic ordering within and between the single-atom, Fe-rich chains.
- Published
- 2010