Theoretical phase diagram of unconventional alkali-doped fullerides

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Abstract

By constructing an effective model based on recently calculated ab initio bare interaction parameters, we study the phase diagram of alkali-doped fullerides as a function of temperature and internal pressure. We use a slave-rotor mean-field approach at the weak and intermediate coupling limits and a variational mean-field approach at the strong coupling limit, and find a good agreement with experimental phase diagram. We explain the unified description of the phase diagram including the proximity of s-wave superconducting state and the Mott-insulating state, and the existence of Jahn-Teller distorted metallic state using orbital selective physics. We argue that the double electronic occupation of two degenerate orbitals triggers both s-wave superconductivity and Jahn-Teller distortion. While the orbital ordering of two electrons causes the distortion, the remaining single electron in the third orbital causes the metal-insulator transition.

Original languageEnglish (US)
Article number155106
JournalPhysical Review B
Volume100
Issue number15
DOIs
StatePublished - Oct 4 2019

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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