A-Site and B-Site Charge Orderings in an s-d Level Controlled Perovskite Oxide PbCoO 3

Perovskite PbCoO synthesized at 12 GPa was found to have an unusual charge distribution of Pb Pb Co Co O with charge orderings in both the A and B sites of perovskite ABO . Comprehensive studies using density functional theory (DFT) calculation, electron diffraction (ED), synchrotron X-ray diffracti...

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Veröffentlicht in:Journal of the American Chemical Society 2017-03, Vol.139 (12), p.4574-4581
Hauptverfasser: Sakai, Yuki, Yang, Junye, Yu, Runze, Hojo, Hajime, Yamada, Ikuya, Miao, Ping, Lee, Sanghyun, Torii, Shuki, Kamiyama, Takashi, Ležaić, Marjana, Bihlmayer, Gustav, Mizumaki, Masaichiro, Komiyama, Jun, Mizokawa, Takashi, Yamamoto, Hajime, Nishikubo, Takumi, Hattori, Yuichiro, Oka, Kengo, Yin, Yunyu, Dai, Jianhong, Li, Wenmin, Ueda, Shigenori, Aimi, Akihisa, Mori, Daisuke, Inaguma, Yoshiyuki, Hu, Zhiwei, Uozumi, Takayuki, Jin, Changqing, Long, Youwen, Azuma, Masaki
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Sprache:eng
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Zusammenfassung:Perovskite PbCoO synthesized at 12 GPa was found to have an unusual charge distribution of Pb Pb Co Co O with charge orderings in both the A and B sites of perovskite ABO . 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 Pb Pb Co Co O quadruple perovskite structure. It is shown that the average valence distribution of Pb Co O between Pb Cr O and Pb Ni O can be stabilized by tuning the energy levels of Pb 6s and transition metal 3d orbitals.
ISSN:0002-7863
1520-5126
DOI:10.1021/jacs.7b01851