1. Crystal structure, Chemical Bonding, and Magnetism of α-Fe 6 Ga 5 : How Local Interactions Shape the Structure and Properties of Intermetallic Compounds.
- Author
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Khalaniya RA, Verchenko VY, Zonov EM, Stern R, and Shevelkov AV
- Abstract
α-Fe
6 Ga5 was synthesized from the elements as a polycrystalline powder. Its crystal structure was redetermined by high-resolution powder X-ray diffraction, which showed a complex monoclinic structure of the Fe6 Ge5 type. The determined lattice parameters ( a = 10.08380(6) Å, b = 7.97071(5) Å, c = 7.70489(5) Å, and β = 108.3062(2)°) differ notably from the previous reports. Despite possessing the same structure type as Fe6 Ge5 , α-Fe6 Ga5 displays several distinctive features, such as short Ga-Ga bonds and distorted Fe layers. According to magnetization measurements, α-Fe6 Ga5 is a soft ferromagnet with a high Curie temperature of 760 K, which is in stark contrast to the antiferromagnetic behavior of Fe6 Ge5 reported in the literature. The electronic structure of α-Fe6 Ga5 was studied theoretically using density functional theory-calculations, which showed the pronouncedly covalent character of the short Fe-Ga and Ga-Ga bonds. Similar calculations were performed for Fe6 Ge5 , which revealed stronger Fe-Ge interactions, which preclude the formation of short Ge-Ge bonds. In both cases, the theoretical calculations showed ferromagnetic instability, which leads to ferromagnetic ordering only in the case of α-Fe6 Ga5 , likely due to the different nature of Fe-Ga-Fe and Fe-Ge-Fe superexchange interactions.- Published
- 2024
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