dc.date.accessioned | 2018-01-05T16:12:13Z | |
dc.date.available | 2018-01-05T16:12:13Z | |
dc.date.created | 2017-11-23T17:49:43Z | |
dc.date.issued | 2017 | |
dc.identifier.citation | Linden, J Lindroos, F. Karen, Pavel . Orbital occupancy evolution across spin- and charge-ordering transitions in YBaFe2O5. Journal of Solid State Chemistry. 2017, 252, 119-128 | |
dc.identifier.uri | http://hdl.handle.net/10852/59542 | |
dc.description.abstract | Thermal evolution of the Fe2+–Fe3+ valence mixing in YBaFe2O5 is investigated using Mössbauer spectroscopy. In this high-spin double-cell perovskite, the d6 and d5 Fe states differ by the single minority-spin electron which then controls all the spin- and charge-ordering transitions. Orbital occupancies can be extracted from the spectra in terms of the dxz, dz2 and either dx2−y2 (Main Article) or dxy (Supplement) populations of this electron upon conserving its angular momentum. At low temperatures, the minority-spin electrons fill up the ordered dxz orbitals of Fe2+, in agreement with the considerable orthorhombic distortion of the structure. Heating through the Verwey transition supplies 93% of the mixing entropy, at which point the predominantly mixing electron occupies mainly the dx2−y2/dxy orbitals weakly bonding the two Fe atoms that face each other across the bases of their coordination pyramids. This might stabilize a weak coulombic checkerboard order suggested by McQueeney et alii in Phys. Rev. B 87(2013)045127. When the remaining 7% of entropy is supplied at a subsequent transition, the mixing electron couples the two Fe atoms predominantly via their dz2 orbitals. The valence mixing concerns more than 95% of the Fe atoms present in the crystalline solid; the rest is semi-quantitatively interpreted as domain walls and antiphase boundaries formed upon cooling through the Néel and Verwey-transition temperatures, respectively. | en_US |
dc.language | EN | |
dc.publisher | Elsevier | |
dc.rights | Attribution 4.0 International | |
dc.rights.uri | https://creativecommons.org/licenses/by/4.0/ | |
dc.title | Orbital occupancy evolution across spin- and charge-ordering transitions in YBaFe2O5 | en_US |
dc.type | Journal article | en_US |
dc.creator.author | Linden, J | |
dc.creator.author | Lindroos, F. | |
dc.creator.author | Karen, Pavel | |
cristin.unitcode | 185,15,12,60 | |
cristin.unitname | Uorganisk materialkjemi | |
cristin.ispublished | true | |
cristin.fulltext | original | |
cristin.qualitycode | 1 | |
dc.identifier.cristin | 1517899 | |
dc.identifier.bibliographiccitation | info:ofi/fmt:kev:mtx:ctx&ctx_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.jtitle=Journal of Solid State Chemistry&rft.volume=252&rft.spage=119&rft.date=2017 | |
dc.identifier.jtitle | Journal of Solid State Chemistry | |
dc.identifier.volume | 252 | |
dc.identifier.startpage | 119 | |
dc.identifier.endpage | 128 | |
dc.identifier.doi | http://dx.doi.org/10.1016/j.jssc.2017.04.036 | |
dc.identifier.urn | URN:NBN:no-62213 | |
dc.type.document | Tidsskriftartikkel | en_US |
dc.type.peerreviewed | Peer reviewed | |
dc.source.issn | 0022-4596 | |
dc.identifier.fulltext | Fulltext https://www.duo.uio.no/bitstream/handle/10852/59542/1/2017%2Byan.pdf | |
dc.type.version | PublishedVersion | |