Journal Article

FZJ-2017-02751

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png A-Site and B-Site Charge Orderings in an s–d Level Controlled Perovskite Oxide PbCoO $_{3}$

Sakai, Y. ; Yang, J. ; Yu, R. ; Hojo, H. ; Yamada, I. ; Miao, P. ; Lee, S. ; Torii, S. ; Kamiyama, T. ; Ležaić, M.FZJ* ; Bihlmayer, G.FZJ* ; Mizumaki, M. ; Komiyama, J. ; Mizokawa, T. ; Yamamoto, H. ; Nishikubo, T. ; Hattori, Y. ; Oka, K. ; Yin, Y. ; Dai, J. ; Li, W. ; Ueda, S. ; Aimi, A. ; Mori, D. ; Inaguma, Y. ; Hu, Z. ; Uozumi, T. ; Jin, C. ; Long, Y. ; Azuma, M. (Corresponding author)

2017
American Chemical Society Washington, DC

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Please use a persistent id in citations: doi:10.1021/jacs.7b01851

Abstract: Perovskite PbCoO3 synthesized at 12 GPa was found to have an unusual charge distribution of Pb2+Pb4+3Co2+2Co3+2O12 with charge orderings in both the A and B sites of perovskite ABO3. Comprehensive studies using density functional theory (DFT) calculation, electron diffraction (ED), synchrotron X-ray diffraction (SXRD), neutron powder diffraction (NPD), hard X-ray photoemission spectroscopy (HAXPES), soft X-ray absorption spectroscopy (XAS), and measurements of specific heat as well as magnetic and electrical properties provide evidence of lead ion and cobalt ion charge ordering leading to Pb2+Pb4+3Co2+2Co3+2O12 quadruple perovskite structure. It is shown that the average valence distribution of Pb3.5+Co2.5+O3 between Pb3+Cr3+O3 and Pb4+Ni2+O3 can be stabilized by tuning the energy levels of Pb 6s and transition metal 3d orbitals.

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Contributing Institute(s):

1. Quanten-Theorie der Materialien (PGI-1)
2. Quanten-Theorie der Materialien (IAS-1)
3. JARA-FIT (JARA-FIT)
4. JARA - HPC (JARA-HPC)

Research Program(s):

1. 142 - Controlling Spin-Based Phenomena (POF3-142) (POF3-142)
2. Ab initio study of novel multiferroic materials (jiff38_20090701) (jiff38_20090701)

Appears in the scientific report 2017

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Database coverage:
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