Novel Strongly Correlated Europium Superhydrides
The Journal of Physical Chemistry Letters
American Chemical Society
NSF, Division of Chemistry (CHE) 1664379
NSF, Division of Chemistry (CHE)
We conducted a joint experimental–theoretical investigation of the high-pressure chemistry of europium polyhydrides at pressures of 86–130 GPa. We discovered several novel magnetic Eu superhydrides stabilized by anharmonic effects: cubic EuH9, hexagonal EuH9, and an unexpected cubic (Pm3n) clathrate phase, Eu8H46. Monte Carlo simulations indicate that cubic EuH9 has antiferromagnetic ordering with TN of up to 24 K, whereas hexagonal EuH9 and Pm3n-Eu8H46 possess ferromagnetic ordering with TC = 137 and 336 K, respectively. The electron–phonon interaction is weak in all studied europium hydrides, and their magnetic ordering excludes s-wave superconductivity, except, perhaps, for distorted pseudohexagonal EuH9. The equations of state predicted within the DFT+U approach (U – J were found within linear response theory) are in close agreement with the experimental data. This work shows the great influence of the atomic radius on symmetry-breaking distortions of the crystal structures of superhydrides and on their thermodynamic stability.
Dmitrii V. Semenok, Di Zhou, Alexander G. Kvashnin, Xiaoli Huang, Michele Galasso, Ivan A. Kruglov, Anna G. Ivanova, Alexander G. Gavriliuk, Wuhao Chen, Nikolay V. Tkachenko, Alexander I. Boldyrev, Ivan Troyan, Artem R. Oganov, and Tian Cui The Journal of Physical Chemistry Letters 2021 12 (1), 32-40 DOI: 10.1021/acs.jpclett.0c03331