Novel copper fluoride analogs of cuprates.
Тип публикации: Journal Article
Дата публикации: 2021-07-07
scimago Q2
wos Q2
БС2
SJR: 0.698
CiteScore: 5.3
Impact factor: 2.9
ISSN: 14639076, 14639084
PubMed ID:
34318813
Physical and Theoretical Chemistry
General Physics and Astronomy
Краткое описание
On the basis of the first-principles evolutionary crystal structure prediction of stable compounds in the Cu-F system, we predict two experimentally unknown stable phases - Cu2F5 and CuF3. Cu2F5 comprises two interacting magnetic subsystems with Cu atoms in the oxidation states +2 and +3. CuF3 contains magnetic Cu3+ ions forming a lattice by antiferromagnetic coupling. We showed that some or all of Cu3+ ions can be reduced to Cu2+ by electron doping, as in the well-known KCuF3. Significant similarities between the electronic structures calculated in the framework of DFT+U suggest that doped CuF3 and Cu2F5 may exhibit high-Tc superconductivity with the same mechanism as in cuprates.
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Rybin N. et al. Novel copper fluoride analogs of cuprates. // Physical Chemistry Chemical Physics. 2021. Vol. 23. No. 30. pp. 15989-15993.
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Rybin N., Novoselov D. Y., Korotin D. M., Anisimov V., Anisimov V. I., Oganov A. R. Novel copper fluoride analogs of cuprates. // Physical Chemistry Chemical Physics. 2021. Vol. 23. No. 30. pp. 15989-15993.
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TY - JOUR
DO - 10.1039/d1cp00657f
UR - https://xlink.rsc.org/?DOI=D1CP00657F
TI - Novel copper fluoride analogs of cuprates.
T2 - Physical Chemistry Chemical Physics
AU - Rybin, Nikita
AU - Novoselov, Dmitry Y.
AU - Korotin, D. M.
AU - Anisimov, V.I.
AU - Anisimov, Vladimir I
AU - Oganov, A. R.
PY - 2021
DA - 2021/07/07
PB - Royal Society of Chemistry (RSC)
SP - 15989-15993
IS - 30
VL - 23
PMID - 34318813
SN - 1463-9076
SN - 1463-9084
ER -
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@article{2021_Rybin,
author = {Nikita Rybin and Dmitry Y. Novoselov and D. M. Korotin and V.I. Anisimov and Vladimir I Anisimov and A. R. Oganov},
title = {Novel copper fluoride analogs of cuprates.},
journal = {Physical Chemistry Chemical Physics},
year = {2021},
volume = {23},
publisher = {Royal Society of Chemistry (RSC)},
month = {jul},
url = {https://xlink.rsc.org/?DOI=D1CP00657F},
number = {30},
pages = {15989--15993},
doi = {10.1039/d1cp00657f}
}
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MLA
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Rybin, Nikita, et al. “Novel copper fluoride analogs of cuprates..” Physical Chemistry Chemical Physics, vol. 23, no. 30, Jul. 2021, pp. 15989-15993. https://xlink.rsc.org/?DOI=D1CP00657F.
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