Intermolecular coupling and superconductivity in PbMo6S8 and other Chevrel phase compounds

Chen, Jia; Millis, Andrew J.; Reichman, David R.

doi:10.1103/PhysRevMaterials.2.114801

Intermolecular coupling and superconductivity in ${PbMo}_{6} S_{8}$ and other Chevrel phase compounds

Journal Article · Thu Nov 01 00:00:00 EDT 2018 · Physical Review Materials

DOI:https://doi.org/10.1103/PhysRevMaterials.2.114801· OSTI ID:1544159

Chen, Jia ^[1]; Millis, Andrew J. ^[2]; Reichman, David R. ^[1]

Columbia Univ., New York, NY (United States). Dept. of Chemistry
Columbia Univ., New York, NY (United States). Dept. of Physics; The Flatiron Inst., New York, Y, (United States). Center for Computational Quantum Physics

To understand superconductivity in Chevrel phase compounds and guide the search for interesting properties in materials created with Chevrel phase molecules as building blocks, we use ab initio methods to study the properties of single Mo₆X₈ molecules with X=S, Se, Te as well as the bulk solid PbMo₆S₈. In bulk PbMo₆S₈, the different energy scales from strong to weak are the band kinetic energy, the intramolecular Coulomb interaction, the on-molecule Jahn-Teller energy, and the Hund's exchange coupling. The metallic state is stable with respect to Mott and polaronic insulating states. The bulk compound is characterized by a strong electron-phonon interaction with the largest coupling involving phonon modes with energies in the range from 11 to 17 meV and with a strong intermolecule (Peierls) character. A two-band Eliashberg equation analysis shows that the superconductivity is strong coupling, with different gaps on the two Fermi surface sheets. A Bergman-Rainer analysis of the functional derivative of the transition temperature with respect to the electron-phonon coupling reveals that the Peierls modes provide the most important contribution to the superconductivity. This work illustrates the importance of intermolecular coupling for collective phenomena in molecular solids.

View Accepted Manuscript (DOE)

Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 1544159

Alternate ID(s):: OSTI ID: 1492143

Journal Information:: Physical Review Materials, Journal Name: Physical Review Materials Journal Issue: 11 Vol. 2; ISSN PRMHAR; ISSN 2475-9953

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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