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Charge disproportionation in RNiO3 (R = Tm, Yb) perovskites observed in situ by neutron diffraction and 57Fe probe Mössbauer spectroscopy

hal.structure.identifierInstituto de Ciencia de Materiales de Madrid [ICMM]
dc.contributor.authorALONSO, José A.
hal.structure.identifierInstituto de Ciencia de Materiales de Madrid [ICMM]
dc.contributor.authorMARTÍNEZ-LOPE, M. J.
hal.structure.identifierLomonosov Moscow State University [MSU]
dc.contributor.authorPRESNIAKOV, Igor A.
hal.structure.identifierLomonosov Moscow State University [MSU]
dc.contributor.authorSOBOLEV, Alexey V.
hal.structure.identifierLomonosov Moscow State University [MSU]
dc.contributor.authorRUSAKOV, Viyacheslav S.
hal.structure.identifierLomonosov Moscow State University [MSU]
dc.contributor.authorGAPOCHKA, M. A.
hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorDEMAZEAU, Gérard
hal.structure.identifierInstitut Laue-Langevin [ILL]
dc.contributor.authorFERNÁNDEZ-DÍAZ, M. T.
dc.date.issued2013
dc.identifier.issn1098-0121
dc.description.abstractEnAn in-situ investigation from high-resolution neutron powder diffraction data on the structural evolution of TmNiO3 and YbNiO3 perovskites across the metal-insulator transition, with TMI = 596 K and 598 K, respectively, allowed the charge disproportionation effect that these perovskites experience upon electronic localization below TMI to be followed. In the insulating (semiconducting) regime, the perovskites are monoclinic, space group P21/n, containing two inequivalent Ni1(3+σ)+ and Ni2(3‑σ)+ cations; above TMI, the samples become orthorhombic, space group Pbnm, with a single site for Ni3+. The 57Fe Mössbauer spectra of iron-doped (at 1.5%) RNiO3 (R = Tm, Yb) samples recorded below TMI exhibit for Fe1 and Fe2 (replacing Ni1 and Ni2 sites) hyperfine parameters corresponding to large (Ni1O6) and small (Ni2O6) octahedra. The remarkable difference between the quadrupole splittings (Δ1 ≈ 0.3 mm/s and Δ2 ≈ 0.07 mm/s) of Fe1 and Fe2 sites in RNi0.985Fe0.015O3 is analyzed. We calculate the lattice contribution to the electric field gradient (EFG) at 57Fe ions, and estimate, by using the experimental Δ1 and Δ2 values, the contributions of the 3d, 3p, and 2p electrons (overlap distortion and covalence effects). Above TMI, a unique state for iron atoms is observed, upon metallization of the sample.
dc.language.isoen
dc.publisherAmerican Physical Society
dc.subject.enPerovskites
dc.subject.enInorganic compounds
dc.subject.enMössbauer spectroscopy
dc.subject.enNeutron diffraction
dc.title.enCharge disproportionation in RNiO3 (R = Tm, Yb) perovskites observed in situ by neutron diffraction and 57Fe probe Mössbauer spectroscopy
dc.typeArticle de revue
dc.identifier.doi10.1103/PhysRevB.87.184111
dc.subject.halPhysique [physics]/Matière Condensée [cond-mat]/Science des matériaux [cond-mat.mtrl-sci]
bordeaux.journalPhysical Review B: Condensed Matter and Materials Physics (1998-2015)
bordeaux.page184111
bordeaux.volume87
bordeaux.issue18
bordeaux.peerReviewedoui
hal.identifierhal-00834759
hal.version1
hal.popularnon
hal.audienceInternationale
hal.origin.linkhttps://hal.archives-ouvertes.fr//hal-00834759v1
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