Magnetic ordering in AgFBF4 – a nearly perfect 1D AFM with huge intra-chain coupling

DOI

We propose to investigate AgFBF4, a compound known for > 20 years, with muon spectroscopy. The scope is to determine the 3D ordering temperature as well as estimate 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 to an unprecedented large absolute J of 331 meV, which is >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 (= overestimated by < 5%). If this 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 one atom is considered. Moreover, AgFBF4 should be even closer to perfect 1D behaviour than Sr2CuO3.

Identifier
DOI https://doi.org/10.5286/ISIS.E.58447436
Metadata Access https://icatisis.esc.rl.ac.uk/oaipmh/request?verb=GetRecord&metadataPrefix=oai_datacite&identifier=oai:icatisis.esc.rl.ac.uk:inv/58447436
Provenance
Creator Dr Zoran Mazej; Professor Wojciech Grochala; Dr Dominik Kurzydlowski; Mr Tomasz Gilewski; Professor Stephen Blundell; Dr Stephen Cottrell
Publisher ISIS Neutron and Muon Source
Publication Year 2018
Rights CC-BY Attribution 4.0 International; https://creativecommons.org/licenses/by/4.0/
OpenAccess true
Contact isisdata(at)stfc.ac.uk
Representation
Resource Type Dataset
Discipline Chemistry; Natural Sciences; Physics
Temporal Coverage Begin 2015-03-28T09:30:00Z
Temporal Coverage End 2015-03-31T08:30:00Z