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@ARTICLE{Sakai:828900,
author = {Sakai, Yuki and Yang, Junye and Yu, Runze and Hojo, Hajime
and Yamada, Ikuya and Miao, Ping and Lee, Sanghyun and
Torii, Shuki and Kamiyama, Takashi and Ležaić, Marjana and
Bihlmayer, Gustav and Mizumaki, Masaichiro and Komiyama, Jun
and Mizokawa, Takashi and Yamamoto, Hajime and Nishikubo,
Takumi and Hattori, Yuichiro and Oka, Kengo and Yin, Yunyu
and Dai, Jianhong and Li, Wenmin and Ueda, Shigenori and
Aimi, Akihisa and Mori, Daisuke and Inaguma, Yoshiyuki and
Hu, Zhiwei and Uozumi, Takayuki and Jin, Changqing and Long,
Youwen and Azuma, Masaki},
title = {{A}-{S}ite and {B}-{S}ite {C}harge {O}rderings in an s–d
{L}evel {C}ontrolled {P}erovskite {O}xide {P}b{C}o{O}
$_{3}$},
journal = {Journal of the American Chemical Society},
volume = {139},
number = {12},
issn = {1520-5126},
address = {Washington, DC},
publisher = {American Chemical Society},
reportid = {FZJ-2017-02751},
pages = {4574 - 4581},
year = {2017},
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.},
cin = {PGI-1 / IAS-1 / JARA-FIT / JARA-HPC},
ddc = {540},
cid = {I:(DE-Juel1)PGI-1-20110106 / I:(DE-Juel1)IAS-1-20090406 /
$I:(DE-82)080009_20140620$ / $I:(DE-82)080012_20140620$},
pnm = {142 - Controlling Spin-Based Phenomena (POF3-142) / Ab
initio study of novel multiferroic materials
$(jiff38_20090701)$},
pid = {G:(DE-HGF)POF3-142 / $G:(DE-Juel1)jiff38_20090701$},
typ = {PUB:(DE-HGF)16},
UT = {WOS:000398247100055},
pubmed = {pmid:28240901},
doi = {10.1021/jacs.7b01851},
url = {https://juser.fz-juelich.de/record/828900},
}