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Novel Strongly Correlated Europium Superhydrides.
Semenok, Dmitrii V; Zhou, Di; Kvashnin, Alexander G; Huang, Xiaoli; Galasso, Michele; Kruglov, Ivan A; Ivanova, Anna G; Gavriliuk, Alexander G; Chen, Wuhao; Tkachenko, Nikolay V; Boldyrev, Alexander I; Troyan, Ivan; Oganov, Artem R; Cui, Tian.
Afiliação
  • Semenok DV; Skolkovo Institute of Science and Technology, Skolkovo Innovation Center, Bolshoy Boulevard 30, bld. 1, Moscow 143026, Russia.
  • Zhou D; State Key Laboratory of Superhard Materials, College of Physics, Jilin University, Changchun 130012, China.
  • Kvashnin AG; Skolkovo Institute of Science and Technology, Skolkovo Innovation Center, Bolshoy Boulevard 30, bld. 1, Moscow 143026, Russia.
  • Huang X; State Key Laboratory of Superhard Materials, College of Physics, Jilin University, Changchun 130012, China.
  • Galasso M; Skolkovo Institute of Science and Technology, Skolkovo Innovation Center, Bolshoy Boulevard 30, bld. 1, Moscow 143026, Russia.
  • Kruglov IA; Moscow Institute of Physics and Technology, 9 Institutsky Lane, Dolgoprudny 141700, Russia.
  • Ivanova AG; Dukhov Research Institute of Automatics (VNIIA), Moscow 127055, Russia.
  • Gavriliuk AG; Shubnikov Institute of Crystallography, Federal Scientific Research Center Crystallography and Photonics, Russian Academy of Sciences, 59 Leninskii pr-t, Moscow 119333, Russia.
  • Chen W; Shubnikov Institute of Crystallography, Federal Scientific Research Center Crystallography and Photonics, Russian Academy of Sciences, 59 Leninskii pr-t, Moscow 119333, Russia.
  • Tkachenko NV; IC RAS Institute for Nuclear Research, Russian Academy of Sciences, Moscow 117312, Russia.
  • Boldyrev AI; State Key Laboratory of Superhard Materials, College of Physics, Jilin University, Changchun 130012, China.
  • Troyan I; Department of Chemistry and Biochemistry, Utah State University, 0300 Old Main Hill, Logan, Utah 84322-0300, United States.
  • Oganov AR; Department of Chemistry and Biochemistry, Utah State University, 0300 Old Main Hill, Logan, Utah 84322-0300, United States.
  • Cui T; Shubnikov Institute of Crystallography, Federal Scientific Research Center Crystallography and Photonics, Russian Academy of Sciences, 59 Leninskii pr-t, Moscow 119333, Russia.
J Phys Chem Lett ; 12(1): 32-40, 2021 Jan 14.
Article em En | MEDLINE | ID: mdl-33296213
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.

Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2021 Tipo de documento: Article

Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2021 Tipo de documento: Article