2012
DOI: 10.1103/physrevb.86.195144
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Spin-assisted covalent bond mechanism in “charge-ordering” perovskite oxides

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Cited by 31 publications
(28 citation statements)
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“…To explore the rotation-orbital polarization interactions, we make use of the prototypical charge transfer oxide CaFeO 3 (CFO), because it lacks Jahn-Teller distortions 14,15 and exhibits a sequence of structural phase transitions concomitant with a first-order MIT near room temperature (RT). 16,17 Upon cooling below 290 K, the metallic paramagnet becomes semiconducting (space group P 2 1 /n), 18 whereby the appearance of an octahedral breathing distortion (BD) together with the octahedral rotations, acts to open the electronic gap, 19 as it has also been observed in rare-earth nickelates. 20 Besides the octahedral breathing distortion, which consists of uniform elongation and contraction of Fe-O bond lengths of adjacent octahedra, CaFeO 3 adopts 21 the most common a − a − c + Glazer tilt pattern, 22 with buckled Fe-O-Fe bond angles ( Fig.…”
Section: Structural and Computational Detailsmentioning
confidence: 99%
“…To explore the rotation-orbital polarization interactions, we make use of the prototypical charge transfer oxide CaFeO 3 (CFO), because it lacks Jahn-Teller distortions 14,15 and exhibits a sequence of structural phase transitions concomitant with a first-order MIT near room temperature (RT). 16,17 Upon cooling below 290 K, the metallic paramagnet becomes semiconducting (space group P 2 1 /n), 18 whereby the appearance of an octahedral breathing distortion (BD) together with the octahedral rotations, acts to open the electronic gap, 19 as it has also been observed in rare-earth nickelates. 20 Besides the octahedral breathing distortion, which consists of uniform elongation and contraction of Fe-O bond lengths of adjacent octahedra, CaFeO 3 adopts 21 the most common a − a − c + Glazer tilt pattern, 22 with buckled Fe-O-Fe bond angles ( Fig.…”
Section: Structural and Computational Detailsmentioning
confidence: 99%
“…Cammarata et al 33 proposed a 'spin assisted covalent bond formation' as a mechanism for DLE. However, this model cannot be general, since compounds like BaBiO 3 , CsTlF 3 , CsAuCl 3 , and CsTe 2 O 6 , are not spin-polarized yet they have a DLE phase.…”
Section: ) Of Actual Abx 3 Compounds To Be Sle or Dle?mentioning
confidence: 99%
“…Given that the Fe valence does not exhibit detectable changes across T*, these results strongly support the bond-disproportionation model of the MIT in which oxygen ligand holes order below T*, resulting in the rock-salt super-structure of alternating expanded d 5 L 0 and contracted d 5 L 2 octahedra. Such a model has also been described in terms of alternating degrees of ionicity and covalency across the Fe-O bonds [14,44].…”
Section: A Cafeo3 Mit: Bond Disproportionationmentioning
confidence: 99%