Zhu, H., Yang, C., Li, Q., Ren, Y., Neuefeind, J. C., Gu, L., Liu, H., Fan, L., Chen, J., Deng, J., Wang, N., Hong, J., & Xing, X. (2018). Charge transfer drives anomalous phase transition in ceria. Nature Communications, 9(1), Article 5063. https://doi.org/10.1038/s41467-018-07526-x
Zhu, He ; Yang, Chao ; Li, Qiang et al. / Charge transfer drives anomalous phase transition in ceria. In: Nature Communications. 2018 ; Vol. 9, No. 1.
@article{309c3bfc3a5045a28f9459610a1b43a9,
title = "Charge transfer drives anomalous phase transition in ceria",
abstract = "Ceria has conventionally been thought to have a cubic fluorite structure with stable geometric and electronic properties over a wide temperature range. Here we report a reversible tetragonal (P42/nmc) to cubic (Fm-3m) phase transition in nanosized ceria, which triggers negative thermal expansion in the temperature range of −25 °C–75 °C. Local structure investigations using neutron pair distribution function and Raman scatterings reveal that the tetragonal phase involves a continuous displacement of O2− anions along the fourfold axis, while the first-principles calculations clearly show oxygen vacancies play a pivotal role in stabilizing the tetragonal ceria. Further experiments provide evidence of a charge transfer between oxygen vacancies and 4f orbitals in ceria, which is inferred to be the mechanism behind this anomalous phase transition.",
author = "He Zhu and Chao Yang and Qiang Li and Yang Ren and Neuefeind, {Joerg C.} and Lin Gu and Huibiao Liu and Longlong Fan and Jun Chen and Jinxia Deng and Na Wang and Jiawang Hong and Xianran Xing",
note = "Publisher Copyright: {\textcopyright} 2018, The Author(s).",
year = "2018",
month = dec,
day = "1",
doi = "10.1038/s41467-018-07526-x",
language = "English",
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issn = "2041-1723",
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Zhu, H, Yang, C, Li, Q, Ren, Y, Neuefeind, JC, Gu, L, Liu, H, Fan, L, Chen, J, Deng, J, Wang, N, Hong, J & Xing, X 2018, 'Charge transfer drives anomalous phase transition in ceria', Nature Communications, vol. 9, no. 1, 5063. https://doi.org/10.1038/s41467-018-07526-x
Charge transfer drives anomalous phase transition in ceria. / Zhu, He; Yang, Chao; Li, Qiang et al.
In:
Nature Communications, Vol. 9, No. 1, 5063, 01.12.2018.
Research output: Contribution to journal › Article › peer-review
TY - JOUR
T1 - Charge transfer drives anomalous phase transition in ceria
AU - Zhu, He
AU - Yang, Chao
AU - Li, Qiang
AU - Ren, Yang
AU - Neuefeind, Joerg C.
AU - Gu, Lin
AU - Liu, Huibiao
AU - Fan, Longlong
AU - Chen, Jun
AU - Deng, Jinxia
AU - Wang, Na
AU - Hong, Jiawang
AU - Xing, Xianran
N1 - Publisher Copyright:
© 2018, The Author(s).
PY - 2018/12/1
Y1 - 2018/12/1
N2 - Ceria has conventionally been thought to have a cubic fluorite structure with stable geometric and electronic properties over a wide temperature range. Here we report a reversible tetragonal (P42/nmc) to cubic (Fm-3m) phase transition in nanosized ceria, which triggers negative thermal expansion in the temperature range of −25 °C–75 °C. Local structure investigations using neutron pair distribution function and Raman scatterings reveal that the tetragonal phase involves a continuous displacement of O2− anions along the fourfold axis, while the first-principles calculations clearly show oxygen vacancies play a pivotal role in stabilizing the tetragonal ceria. Further experiments provide evidence of a charge transfer between oxygen vacancies and 4f orbitals in ceria, which is inferred to be the mechanism behind this anomalous phase transition.
AB - Ceria has conventionally been thought to have a cubic fluorite structure with stable geometric and electronic properties over a wide temperature range. Here we report a reversible tetragonal (P42/nmc) to cubic (Fm-3m) phase transition in nanosized ceria, which triggers negative thermal expansion in the temperature range of −25 °C–75 °C. Local structure investigations using neutron pair distribution function and Raman scatterings reveal that the tetragonal phase involves a continuous displacement of O2− anions along the fourfold axis, while the first-principles calculations clearly show oxygen vacancies play a pivotal role in stabilizing the tetragonal ceria. Further experiments provide evidence of a charge transfer between oxygen vacancies and 4f orbitals in ceria, which is inferred to be the mechanism behind this anomalous phase transition.
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U2 - 10.1038/s41467-018-07526-x
DO - 10.1038/s41467-018-07526-x
M3 - Article
C2 - 30498209
AN - SCOPUS:85057569094
SN - 2041-1723
VL - 9
JO - Nature Communications
JF - Nature Communications
IS - 1
M1 - 5063
ER -
Zhu H, Yang C, Li Q, Ren Y, Neuefeind JC, Gu L et al. Charge transfer drives anomalous phase transition in ceria. Nature Communications. 2018 Dec 1;9(1):5063. doi: 10.1038/s41467-018-07526-x
