Absence of superconductivity in iron polyhydrides at high pressures

Christoph Heil, Giovanni B. Bachelet, Lilia Boeri

Research output: Contribution to journalArticle

Abstract

Recently, C. M. Pépin et al. [Science 357, 382 (2017)] reported the formation of several new iron polyhydrides FeHx at pressures in the megabar range and spotted FeH5, which forms above 130 GPa, as a potential high-Tc superconductor because of an alleged layer of dense metallic hydrogen. Shortly after, two studies by A. Majumdar et al. [Phys. Rev. B 96, 201107 (2017)] and A. G. Kvashnin et al. [J. Phys. Chem. C 122, 4731 (2018)] based on ab initio Migdal-Eliashberg theory seemed to independently confirm such a conjecture. We conversely find, on the same theoretical-numerical basis, that neither FeH5 nor its precursor, FeH3, shows any conventional superconductivity and explain why this is the case. We also show that superconductivity may be attained by transition-metal polyhydrides in the FeH3 structure type by adding more electrons to partially fill one of the Fe-H hybrid bands (as, e.g., in NiH3). Critical temperatures, however, will remain low because the d-metal bonding, and not the metallic hydrogen, dominates the behavior of electrons and phonons involved in the superconducting pairing in these compounds.
LanguageEnglish
Article number214510
JournalPhys. Rev. B
Volume97
DOIs
StatusPublished - 13 Jun 2018

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metallic hydrogen
Superconductivity
Hydrogen
superconductivity
Iron
metal bonding
iron
Electrons
Phonons
Superconducting materials
Transition metals
critical temperature
phonons
electrons
Metals
transition metals
Temperature

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Absence of superconductivity in iron polyhydrides at high pressures. / Heil, Christoph; Bachelet, Giovanni B. ; Boeri, Lilia.

In: Phys. Rev. B, Vol. 97, 214510, 13.06.2018.

Research output: Contribution to journalArticle

Heil, Christoph ; Bachelet, Giovanni B. ; Boeri, Lilia. / Absence of superconductivity in iron polyhydrides at high pressures. In: Phys. Rev. B. 2018 ; Vol. 97.
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