ISIS Neutron and Muon Source Data Journal

Unprecedented strong superexchange through one atom for a Ag(2+)-based 1D antiferromagnet

Abstract: We propose to investigate AgFBF4, compound known for > 20 years, with inelastic neutron scattering. The scope is to determine the value of J for this Ag(2+)-based 1D antiferromagnet, which shows the shortest Ag-F bond length ever measured (< 2 Å). Our rigorous DFT calculations (both +U and hybrid HSE06) point out to unprecedented large absolute J of 314 meV, which is by >30% larger than that measured for Sr2CuO3. The J values are usually reproduced with satisfactory accuracy at this level of calculations, for example the value computed for Sr2CuO3 is -253 meV (thus overestimated by < 5%). If our theoretical result is confirmed by experiment, fluoroargentates(II) would outperform isoelectronic oxocuprates(II) and rank second to none as far as the absolute value of J via 1 atom is considered. Simultaneously, AgFBF4 should be even more close to perfect 1D behaviour than Sr2CuO3.

Principal Investigator: Professor Wojciech Grochala
Experimenter: Dr Zoran Mazej
Local Contact: Dr Russell Ewings
Experimenter: Dr Tatiana Guidi

DOI: 10.5286/ISIS.E.RB1410097

ISIS Experiment Number: RB1410097

Publisher: STFC ISIS Neutron and Muon Source

Data format: RAW/Nexus
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Data Citation

The recommended format for citing this dataset in a research publication is as:
[author], [date], [title], [publisher], [doi]

For Example:
Professor Wojciech Grochala et al; (2014): Unprecedented strong superexchange through one atom for a Ag(2+)-based 1D antiferromagnet, STFC ISIS Neutron and Muon Source, https://doi.org/10.5286/ISIS.E.RB1410097

Data is released under the CC-BY-4.0 license.