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 and M. I. Eremets ()
Additional contact information
J. Purans: Institute of Solid State Physics University of Latvia
A. P. Menushenkov: National Research Nuclear University MEPhI (Moscow Engineering Physics Institute)
S. P. Besedin: Max-Planck Institut für Chemie
A. A. Ivanov: National Research Nuclear University MEPhI (Moscow Engineering Physics Institute)
V. S. Minkov: Max-Planck Institut für Chemie
I. Pudza: Institute of Solid State Physics University of Latvia
A. Kuzmin: Institute of Solid State Physics University of Latvia
K. V. Klementiev: MAX IV Laboratory
S. Pascarelli: European Synchrotron Radiation Facility
O. Mathon: European Synchrotron Radiation Facility
A. D. Rosa: European Synchrotron Radiation Facility
T. Irifune: Ehime University
M. I. Eremets: Max-Planck Institut für Chemie

Nature Communications, 2021, vol. 12, issue 1, 1-10

Abstract: Abstract 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.

Date: 2021
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DOI: 10.1038/s41467-021-21991-x

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