Iron Superhydrides FeH5 and FeH6: Stability, Electronic Properties, and Superconductivity
Alexander G. Kvashnin
1, 2
,
Ivan A. Kruglov
2, 3
,
Dmitry V. Semenok
1, 2
,
A. R. Oganov
1, 2, 3, 4
Publication type: Journal Article
Publication date: 2018-02-19
scimago Q1
wos Q3
SJR: 0.914
CiteScore: 6.2
Impact factor: 3.2
ISSN: 19327447, 19327455
Surfaces, Coatings and Films
Electronic, Optical and Magnetic Materials
Physical and Theoretical Chemistry
General Energy
Abstract
Recently, a large number of works devoted to the search for new hydrides with record high-temperature superconductivity and at the same time the successful synthesis of potential high-TC superconducting FeH5 were reported. We present a systematic search for stable compounds in the Fe–H system using the variable-composition version of the evolutionary algorithm USPEX. All known (FeH, FeH3, FeH5) and several new (Fe3H5, Fe3H13, and FeH6) iron hydrides were found to be stable, resulting in a very complex phase diagram with rich structural relationships between phases. We calculate electronic properties of two potentially high-TC FeH5 and FeH6 phases in the pressure range from 150 to 300 GPa. Indeed, hydrogen-rich FeH5 and FeH6 phases were found to be superconducting within Bardeen–Cooper–Schrieffer theory, with TC values of up to 46 K.
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Total citations:
52
Citations from 2024:
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(11%)
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Kvashnin A. G. et al. Iron Superhydrides FeH5 and FeH6: Stability, Electronic Properties, and Superconductivity // Journal of Physical Chemistry C. 2018. Vol. 122. No. 8. pp. 4731-4736.
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Kvashnin A. G., Kruglov I. A., Semenok D. V., Oganov A. R. Iron Superhydrides FeH5 and FeH6: Stability, Electronic Properties, and Superconductivity // Journal of Physical Chemistry C. 2018. Vol. 122. No. 8. pp. 4731-4736.
Cite this
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TY - JOUR
DO - 10.1021/acs.jpcc.8b01270
UR - https://doi.org/10.1021/acs.jpcc.8b01270
TI - Iron Superhydrides FeH5 and FeH6: Stability, Electronic Properties, and Superconductivity
T2 - Journal of Physical Chemistry C
AU - Kvashnin, Alexander G.
AU - Kruglov, Ivan A.
AU - Semenok, Dmitry V.
AU - Oganov, A. R.
PY - 2018
DA - 2018/02/19
PB - American Chemical Society (ACS)
SP - 4731-4736
IS - 8
VL - 122
SN - 1932-7447
SN - 1932-7455
ER -
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@article{2018_Kvashnin,
author = {Alexander G. Kvashnin and Ivan A. Kruglov and Dmitry V. Semenok and A. R. Oganov},
title = {Iron Superhydrides FeH5 and FeH6: Stability, Electronic Properties, and Superconductivity},
journal = {Journal of Physical Chemistry C},
year = {2018},
volume = {122},
publisher = {American Chemical Society (ACS)},
month = {feb},
url = {https://doi.org/10.1021/acs.jpcc.8b01270},
number = {8},
pages = {4731--4736},
doi = {10.1021/acs.jpcc.8b01270}
}
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MLA
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Kvashnin, Alexander G., et al. “Iron Superhydrides FeH5 and FeH6: Stability, Electronic Properties, and Superconductivity.” Journal of Physical Chemistry C, vol. 122, no. 8, Feb. 2018, pp. 4731-4736. https://doi.org/10.1021/acs.jpcc.8b01270.