Journal of Physical Chemistry C, volume 122, issue 8, pages 4731-4736

Iron Superhydrides FeH5 and FeH6: Stability, Electronic Properties, and Superconductivity

Kvashnin Alexander G. ^{1, 2}

Kruglov Ivan A. ^{2, 3}

Semenok Dmitry V. ^{1, 2}

Oganov A. R. ^{1, 2, 3, 4}

Hide authors affiliations Show authors affiliations: 4 affiliations

Skolkovo Institute of Science and Technology, Skolkovo Innovation Center, 3 Nobel Street, 143026 Moscow, Russian Federation |

Moscow Institute of Physics and Technology, 9 Institutsky Lane, 141700 Dolgoprudny, Russian Federation |

Dukhov Research Institute of Automatics (VNIIA), Moscow 127055, Russian Federation |

⁴

International Center for Materials Discovery, Northwestern Polytechnical University, Xi’an 710072, China |

Publication type: Journal Article

Publication date: 2018-02-19

American Chemical Society (ACS)

Journal: Journal of Physical Chemistry C

Quartile SCImago

Quartile WOS

Impact factor: 3.7

ISSN: 19327447, 19327455

DOI: 10.1021/acs.jpcc.8b01270

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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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Citations by journals

	1 2 3 4 5
Physical Review B	Physical Review B, 5, 10.87% Physical Review B 5 publications, 10.87%
JETP Letters	JETP Letters, 4, 8.7% JETP Letters 4 publications, 8.7%
Journal of Physical Chemistry C	Journal of Physical Chemistry C, 4, 8.7% Journal of Physical Chemistry C 4 publications, 8.7%
Chinese Physics B	Chinese Physics B, 2, 4.35% Chinese Physics B 2 publications, 4.35%
Journal of Physical Chemistry Letters	Journal of Physical Chemistry Letters, 2, 4.35% Journal of Physical Chemistry Letters 2 publications, 4.35%
Physical Chemistry Chemical Physics	Physical Chemistry Chemical Physics, 2, 4.35% Physical Chemistry Chemical Physics 2 publications, 4.35%
Geochemistry International	Geochemistry International, 2, 4.35% Geochemistry International 2 publications, 4.35%
Journal of Applied Physics	Journal of Applied Physics, 1, 2.17% Journal of Applied Physics 1 publication, 2.17%
Geochemistry, Geophysics, Geosystems	Geochemistry, Geophysics, Geosystems, 1, 2.17% Geochemistry, Geophysics, Geosystems 1 publication, 2.17%
Journal of Chemical Physics	Journal of Chemical Physics, 1, 2.17% Journal of Chemical Physics 1 publication, 2.17%
American Mineralogist	American Mineralogist, 1, 2.17% American Mineralogist 1 publication, 2.17%
Frontiers in Physics	Frontiers in Physics, 1, 2.17% Frontiers in Physics 1 publication, 2.17%
Nature Communications	Nature Communications, 1, 2.17% Nature Communications 1 publication, 2.17%
Scientific Reports	Scientific Reports, 1, 2.17% Scientific Reports 1 publication, 2.17%
npj Computational Materials	npj Computational Materials, 1, 2.17% npj Computational Materials 1 publication, 2.17%
Journal of Superconductivity and Novel Magnetism	Journal of Superconductivity and Novel Magnetism, 1, 2.17% Journal of Superconductivity and Novel Magnetism 1 publication, 2.17%
Journal of Physics: Conference Series	Journal of Physics: Conference Series, 1, 2.17% Journal of Physics: Conference Series 1 publication, 2.17%
Progress in Natural Science: Materials International	Progress in Natural Science: Materials International, 1, 2.17% Progress in Natural Science: Materials International 1 publication, 2.17%
Physica B: Condensed Matter	Physica B: Condensed Matter, 1, 2.17% Physica B: Condensed Matter 1 publication, 2.17%
Computational Materials Science	Computational Materials Science, 1, 2.17% Computational Materials Science 1 publication, 2.17%
Solid State Communications	Solid State Communications, 1, 2.17% Solid State Communications 1 publication, 2.17%
Annalen der Physik	Annalen der Physik, 1, 2.17% Annalen der Physik 1 publication, 2.17%
Inorganic Chemistry Frontiers	Inorganic Chemistry Frontiers, 1, 2.17% Inorganic Chemistry Frontiers 1 publication, 2.17%
Vacuum	Vacuum, 1, 2.17% Vacuum 1 publication, 2.17%
Journal of Materials Chemistry C	Journal of Materials Chemistry C, 1, 2.17% Journal of Materials Chemistry C 1 publication, 2.17%
Procedia Structural Integrity	Procedia Structural Integrity, 1, 2.17% Procedia Structural Integrity 1 publication, 2.17%
Crystallography Reports	Crystallography Reports, 1, 2.17% Crystallography Reports 1 publication, 2.17%
Physical Review Materials	Physical Review Materials, 1, 2.17% Physical Review Materials 1 publication, 2.17%
	1 2 3 4 5

Citations by publishers

	1 2 3 4 5 6 7
Pleiades Publishing	Pleiades Publishing, 7, 15.22% Pleiades Publishing 7 publications, 15.22%
American Physical Society (APS)	American Physical Society (APS), 6, 13.04% American Physical Society (APS) 6 publications, 13.04%
Elsevier	Elsevier, 6, 13.04% Elsevier 6 publications, 13.04%
American Chemical Society (ACS)	American Chemical Society (ACS), 6, 13.04% American Chemical Society (ACS) 6 publications, 13.04%
Springer Nature	Springer Nature, 4, 8.7% Springer Nature 4 publications, 8.7%
Royal Society of Chemistry (RSC)	Royal Society of Chemistry (RSC), 4, 8.7% Royal Society of Chemistry (RSC) 4 publications, 8.7%
IOP Publishing	IOP Publishing, 3, 6.52% IOP Publishing 3 publications, 6.52%
American Institute of Physics (AIP)	American Institute of Physics (AIP), 2, 4.35% American Institute of Physics (AIP) 2 publications, 4.35%
Wiley	Wiley, 2, 4.35% Wiley 2 publications, 4.35%
Walter de Gruyter	Walter de Gruyter, 1, 2.17% Walter de Gruyter 1 publication, 2.17%
Frontiers Media S.A.	Frontiers Media S.A., 1, 2.17% Frontiers Media S.A. 1 publication, 2.17%
	1 2 3 4 5 6 7

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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.

RIS |

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RIS Copy

TY - JOUR

DO - 10.1021/acs.jpcc.8b01270

UR - https://doi.org/10.1021%2Facs.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 00:00:00

PB - American Chemical Society (ACS)

SP - 4731-4736

IS - 8

VL - 122

SN - 1932-7447

SN - 1932-7455

ER -

BibTex |

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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%2Facs.jpcc.8b01270},

number = {8},

pages = {4731--4736},

doi = {10.1021/acs.jpcc.8b01270}

}

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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%2Facs.jpcc.8b01270.

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Publisher

American Chemical Society (ACS)

Journal

Journal of Physical Chemistry C

Quartile SCImago

Quartile WOS

Impact factor

3.7

ISSN

19327447 (Print)
19327455 (Electronic)

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