Local electronic structure rearrangements and strong anharmonicity in YH3 under pressures up to 180 GPa

J. Purans, A. P. Menushenkov, S. P. Besedin, A. A. Ivanov, V. S. Minkov, I. Pudza, A. Kuzmin, K. V. Klementiev, S. Pascarelli, O. Mathon, A. D. Rosa, T. Irifune, M. I. Eremets

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The discovery of superconductivity above 250 K at high pressure in LaH10 and the prediction of overcoming the room temperature threshold for superconductivity in YH10 urge for a better understanding of hydrogen interaction mechanisms with the heavy atom sublattice in metal hydrides under high pressure at the atomic scale. Here we use locally sensitive X-ray absorption fine structure spectroscopy (XAFS) to get insight into the nature of phase transitions and the rearrangements of local electronic and crystal structure in archetypal metal hydride YH3 under pressure up to 180 GPa. The combination of the experimental methods allowed us to implement a multiscale length study of YH3: XAFS (short-range), Raman scattering (medium-range) and XRD (long-range). XANES data evidence a strong effect of hydrogen on the density of 4d yttrium states that increases with pressure and EXAFS data evidence a strong anharmonicity, manifested as yttrium atom vibrations in a double-well potential.

Original languageEnglish
Article number1765
JournalNature Communications
Issue number1
Publication statusPublished - 2021

Bibliographical note

Funding Information:
The authors acknowledge the ESRF program committee (Grenoble, France) for the opportunity to perform XAFS and XRD measurements. We are grateful to Prof. Dr Marek Tkacz from the Institute of Physical Chemistry, PAS Kasprzaka 44/52, 01-224 Warsaw, Poland, for high quality YH3 samples and to Dr. José A. Flores-Livas for a fruitful discussion. A.P.M. and A.A.I. acknowledge the Russian Foundation for the Basic Research (grant No 18-02-40001_mega) for financial support. J.P., A.K., and I.P. would like to thank the support of the Latvian Council of Science project No. lzp-2018/2-0353. ISSP UL acknowledge the European Union’s Horizon 2020 Framework Programme H2020-WIDESPREAD-01-20l 6-2017-TeamingPhase2, grant agreement No. 739508, project CAMART2.

Publisher Copyright:
© 2021, The Author(s).

Copyright 2021 Elsevier B.V., All rights reserved.

Subject classification (UKÄ)

  • Condensed Matter Physics


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