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Electronic correlations and intrinsic magnetism of interstitial quasi-atomic states in Li8Au electride.
Novoselov, Dmitry Y; Korotin, Dmitry M; Shorikov, Alexey O; Anisimov, Vladimir I; Oganov, Artem R.
Afiliación
  • Novoselov DY; M.N. Mikheev Institute of Metal Physics of the Ural Branch of the Russian Academy of Sciences, 18 S. Kovalevskaya St., Yekaterinburg, 620108, Russia. novoselov@imp.uran.ru.
  • Korotin DM; Skolkovo Institute of Science and Technology, 30 Bolshoy Boulevard, bld. 1, Moscow, 121205, Russia.
  • Shorikov AO; Department of Theoretical Physics and Applied Mathematics, Ural Federal University, 19 Mira St., Yekaterinburg 620002, Russia.
  • Anisimov VI; M.N. Mikheev Institute of Metal Physics of the Ural Branch of the Russian Academy of Sciences, 18 S. Kovalevskaya St., Yekaterinburg, 620108, Russia. novoselov@imp.uran.ru.
  • Oganov AR; Skolkovo Institute of Science and Technology, 30 Bolshoy Boulevard, bld. 1, Moscow, 121205, Russia.
Phys Chem Chem Phys ; 26(25): 17854-17859, 2024 Jun 26.
Article en En | MEDLINE | ID: mdl-38884592
ABSTRACT
We investigate the electronic sub-system of a recently designed Li8Au superconducting electride to reveal its many-body correlated nature and magnetic properties. Using maximally localized Wannier functions (MLWFs) to describe the interstitial anion electron (IAE) states, it was found that these states are partially occupied with a population of 1.5e- and have negligible hybridization with the almost completely filled p-Au states. The averaged interaction screened Hubbard parameter U for quasi-atomic IAE states evaluated by the constrained random-phase approximation (CRPA) method is 2 eV, comparable to the width of the electride band suggesting moderate electronic correlations. Using dynamical mean field theory (DMFT) approach we found that IAEs in Li8Au electride behave as magnetic centers and possess their own well localised magnetic moments of 0.5µB per quasi-atomic IAE. The obtained results deepen the understanding of the significance of many-body effects in the IAE subsystem of electronic states and reveal the mechanism for the formation of intrinsic magnetic moments on IAEs, which behave like ferromagnetic quasi-atoms in the Li8Au electride. Overall, the observed correlation effects in Li8Au emphasize their importance in materials with excess electrons confined in cavities.
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: Phys Chem Chem Phys Asunto de la revista: BIOFISICA / QUIMICA Año: 2024 Tipo del documento: Article País de afiliación: Rusia Pais de publicación: Reino Unido
Texto completo
Añadir a Mi BVS
Imprimir
XML
PubMed Links
Buscar en Google

Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: Phys Chem Chem Phys Asunto de la revista: BIOFISICA / QUIMICA Año: 2024 Tipo del documento: Article País de afiliación: Rusia Pais de publicación: Reino Unido