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Charge disproportionation and the pressure-induced insulator–metal transition in cubic perovskite PbCrO 3 [electronic resource].

Published:
Washington, D.C. : United States. Dept. of Energy, 2015.
Oak Ridge, Tenn. : Distributed by the Office of Scientific and Technical Information, U.S. Dept. of Energy
Physical Description:
pages 1,670-1,674 : digital, PDF file
Additional Creators:
Oak Ridge National Laboratory, United States. Department of Energy, and United States. Department of Energy. Office of Scientific and Technical Information
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Summary:
The perovskite PbCrO3 is an antiferromagnetic insulator. But, the fundamental interactions leading to the insulating state in this single-valent perovskite are unclear. Moreover, the origin of the unprecedented volume drop observed at a modest pressure of P = 1.6 GPa remains an outstanding problem. Our report shows a variety of in situ pressure measurements including electron transport properties, X-ray absorption spectrum, and crystal structure study by X-ray and neutron diffraction. These studies reveal key information leading to the elucidation of the physics behind the insulating state and the pressure-induced transition. Furthermore, we argue that a charge disproportionation 3Cr4+ → 2Cr3+ + Cr6+ in association with the 6s-p hybridization on the Pb2+ is responsible for the insulating ground state of PbCrO3 at ambient pressure and the charge disproportionation phase is suppressed under pressure to give rise to a metallic phase at high pressure. The model is well supported by density function theory plus the correlation energy U (DFT + U) calculations.
Report Numbers:
E 1.99:1334440
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Note:
Published through SciTech Connect.
01/26/2015.
Proceedings of the National Academy of Sciences of the United States of America 112 6 ISSN 0027-8424 AM
Jinguang Cheng; K. E. Kweon; S. A. Larregola; Yang Ding; Y. Shirako; L. G. Marshall; Z. -Y. Li; X. Li; António M. dos Santos; M. R. Suchomel; K. Matsubayashi; Y. Uwatoko; G. S. Hwang; John B. Goodenough; J. -S. Zhou.
Funding Information:
AC05-00OR22725
View MARC record | catkey: 23759439