Observation of charge transfer induced large enhancement of magnetic moment in a structurally disordered inverse Heusler alloy Fe2RuGe

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dc.contributor.authorChakraborty, Sen_AU
dc.contributor.authorGupta, Sen_AU
dc.contributor.authorBhasin, Ven_AU
dc.contributor.authorPakhira, Sen_AU
dc.contributor.authorBarreteau, Cen_AU
dc.contributor.authorCrivello, JCen_AU
dc.contributor.authorJha, SNen_AU
dc.contributor.authorBhattacharyya, Den_AU
dc.contributor.authorAvdeev, Men_AU
dc.contributor.authorPaul-Boncour, Ven_AU
dc.contributor.authorGreneche, JMen_AU
dc.contributor.authorAlleno, Een_AU
dc.contributor.authorMazumdar, Cen_AU
dc.date.accessioned2024-02-23T04:00:54Zen_AU
dc.date.available2024-02-23T04:00:54Zen_AU
dc.date.issued2023-12-01en_AU
dc.description.abstractWe report the successful synthesis of a new 4d-based polycrystalline inverse Heusler alloy Fe2RuGe by an arc melting process and have studied in detail its structural, magnetic and transport properties complemented with first-principles calculations. X-ray and neutron diffraction, extended x-ray absorption fine structure, and 57Fe Mössbauer spectroscopic studies confirm the single-phase nature of the system where the Fe and Ru atoms are randomly distributed in the 4c and 4d Wyckoff positions in a ratio close to 50:50. The formation of the disordered structure is also confirmed by the theoretical energy minimization calculation. Despite the random cross-site disorder of Fe and Ru atoms, magnetic measurements suggest not only a high Curie temperature of ∼860 K, but also a large saturation magnetic moment ∼4.9µB per formula unit at 5 K, considerably exceeding the theoretical limit (4 µB per formula unit) predicted by the Slater-Pauling rule. Only a few Fe-based inverse Heusler alloys are known to exhibit such high Curie temperatures. Neutron diffraction analysis coupled with the isothermal magnetization value indicates that the magnetic moments in Fe2RuGe are associated with Fe atoms only, which is also confirmed by Mössbauer spectrometry. Interestingly, in comparison to the cubic or hexagonal phase of the parent compound, Fe3Ge, the Curie temperature of Fe2RuGe has increased significantly despite the substitution of the nonmagnetic yet isoelectronic element Ru in this structurally disordered compound. Our theoretical calculation reveals that the large Fe moment (∼2.8µB/Fe) on the 4b site can be attributed to a charge transfer from this Fe site towards its Ru neighbors while a significant moment (∼2µB/Fe) is kept on the other Fe sites. Instead of expected Slater-Pauling value of 4µB/f.u., the substantially increased observed total magnetic moment of ∼4.9µB/f.u. is due to these electron charge transfers, which have not been previously reported in other ferromagnetic Heusler systems. © 2024 American Physical Society.en_AU
dc.description.sponsorshipS.C. and S.G. would like to sincerely acknowledge UGC, India, and SINP, respectively, for the support of their fellowship. DFT calculations were performed using HPC resources from GENCI-CINES (Grant No. 2021-A0100906175). Work at the Ames National Laboratory (in part) was supported by the Department of Energy Basic Energy Sciences, Materials Sciences and Engineering Division, under Contract No. DEAC02-07CH11358.en_AU
dc.identifier.articlenumber245151en_AU
dc.identifier.citationChakraborty, S., Gupta, S., Bhasin, V., Pakhira, S., Barreteau, C., Crivello, J.-C., Jha, S. N., Bhattacharyya, D., Avdeev, M., Paul-Boncour, V., Greneche, J.-M., Alleno, E., & Mazumdar, C. (2023). Observation of charge transfer induced large enhancement of magnetic moment in a structurally disordered inverse Heusler alloy Fe2RuGe. Physical Review B, 108(24), 245151. https://doi.org/10.1103/PhysRevB.108.245151en_AU
dc.identifier.issn2469-9950en_AU
dc.identifier.issn2469-9969en_AU
dc.identifier.issue24en_AU
dc.identifier.journaltitlePhysical Review Ben_AU
dc.identifier.pagination245151-en_AU
dc.identifier.urihttp://dx.doi.org/10.1103/physrevb.108.245151en_AU
dc.identifier.urihttps://apo.ansto.gov.au/handle/10238/15423en_AU
dc.identifier.volume108en_AU
dc.languageEnglishen_AU
dc.language.isoenen_AU
dc.publisherAmerican Physical Society (APS)en_AU
dc.subjectHeusler alloysen_AU
dc.subjectAtomsen_AU
dc.subjectRadonen_AU
dc.subjectCurie pointen_AU
dc.subjectCalculation methodsen_AU
dc.subjectOrder-disorder modelen_AU
dc.subjectIronen_AU
dc.titleObservation of charge transfer induced large enhancement of magnetic moment in a structurally disordered inverse Heusler alloy Fe2RuGeen_AU
dc.typeJournal Articleen_AU
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