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

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

Abstract

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.

Authors:

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

Publication Date:: Thu Nov 01 00:00:00 EDT 2018

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

Sponsoring Org.:: USDOE

OSTI Identifier:: 1544159

Alternate Identifier(s):: OSTI ID: 1492143

Grant/Contract Number:: AC02-05CH11231

Resource Type:: Accepted Manuscript

Journal Name:: Physical Review Materials

Additional Journal Information:: Journal Volume: 2; Journal Issue: 11; Journal ID: ISSN 2475-9953

Publisher:: American Physical Society (APS)

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE

Citation Formats


                    Chen, Jia, Millis, Andrew J., and Reichman, David R. Intermolecular coupling and superconductivity in PbMo6S8 and other Chevrel phase compounds.  United States: N. p., 2018. 
Web.  doi:10.1103/PhysRevMaterials.2.114801.

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                    Chen, Jia, Millis, Andrew J., & Reichman, David R. Intermolecular coupling and superconductivity in PbMo6S8 and other Chevrel phase compounds.  United States.  https://doi.org/10.1103/PhysRevMaterials.2.114801

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                    Chen, Jia, Millis, Andrew J., and Reichman, David R. Thu .  
"Intermolecular coupling and superconductivity in PbMo6S8 and other Chevrel phase compounds".  United States.  https://doi.org/10.1103/PhysRevMaterials.2.114801.  https://www.osti.gov/servlets/purl/1544159.

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@article{osti_1544159,

  title        = {Intermolecular coupling and superconductivity in PbMo6S8 and other Chevrel phase compounds},

  author       = {Chen, Jia and Millis, Andrew J. and Reichman, David R.},

  abstractNote = {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.},

  doi          = {10.1103/PhysRevMaterials.2.114801},

  journal      = {Physical Review Materials},

  number       = 11,

  volume       = 2,

  place        = {United States},

  year         = {Thu Nov 01 00:00:00 EDT 2018},

  month        = {Thu Nov 01 00:00:00 EDT 2018}

}

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Title: Intermolecular coupling and superconductivity in PbMo 6 S 8 and other Chevrel phase compounds

Abstract

Citation Formats

Node-like excitations in superconducting Pb Mo 6 S 8 probed by scanning tunneling spectroscopy journal, March 2007

Generalized Gradient Approximation Made Simple journal, October 1996

Cooperative Jahn-Teller effect and electron-phonon coupling in La 1 − x A x MnO 3 journal, April 1996

Superatomic Two-Dimensional Semiconductor journal, January 2018

Computer graphics and graphical user interfaces as tools in simulations of matter at the atomic scale journal, October 2003

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Conductivity, Superconductivity, and the Peierls Instability journal, September 1973

BerkeleyGW: A massively parallel computer package for the calculation of the quasiparticle and optical properties of materials and nanostructures journal, June 2012

Studies of polaron motion journal, November 1959

Solving the Eliashberg equations by means ofN-point Pad� approximants journal, November 1977

Reversible and irreversible magnetization of the Chevrel-phase superconductor PbMo 6 S 8 journal, November 1995

A complete basis set model chemistry. I. The total energies of closed‐shell atoms and hydrides of the first‐row elements journal, August 1988

VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data journal, October 2011

Maximally localized generalized Wannier functions for composite energy bands journal, November 1997

The sensitivity of the transition temperature to changes in α2 F(ω) journal, August 1973

Endohedral gallide cluster superconductors and superconductivity in ReGa 5 journal, December 2015

Lattice-dynamical calculations for Chevrel-phase superconductors journal, October 1978

Prototype systems for rechargeable magnesium batteries journal, October 2000

Specific heat of MgB 2 in a one- and a two-band model from first-principles calculations journal, January 2002

First-principles investigation of the cooperative Jahn-Teller effect for octahedrally coordinated transition-metal ions journal, May 2001

Basic similarities among cuprate, bismuthate, organic, Chevrel-phase, and heavy-fermion superconductors shown by penetration-depth measurements journal, May 1991

Nanoscale Atoms in Solid-State Chemistry journal, June 2013

Strong electron-phonon interaction in multiband superconductors journal, June 2008

Superconductivity in the Fullerenes journal, November 1991

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations journal, September 2010

Retardation effects and the Coulomb pseudopotential in the theory of superconductivity journal, February 2013

Upper critical fields of some ternary molybdenum sulphides journal, January 1974

Electron-phonon interactions from first principles journal, February 2017

Relation between Electronic Structure and T c in Binary and Ternary Molybdenum Chalcogenides journal, September 1977

Electronic structure of Chevrel-phase high-critical-field superconductors journal, February 1978

Transition temperature of strong-coupled superconductors reanalyzed journal, August 1975

Superconducting fluctuations and the peierls instability in an organic solid journal, June 1973

Calculation of the Superconducting State Parameters with Retarded Electron-Phonon Interaction journal, February 1962

Electron-phonon interaction and pairing mechanism in superconducting Ca-intercalated bilayer graphene journal, February 2016

On the superconductivity in the ternary molybdenum sulfides journal, September 1973

Calculations of Hubbard U from first-principles journal, September 2006

Phonons and related crystal properties from density-functional perturbation theory journal, July 2001

Chevrel phases: Past, present and future journal, July 2015

Superconductivity in fullerides journal, April 1997

Superconductivity of ternary sulfides and the structure of PbMo6S8 journal, June 1973

The Disorder-Free Non-BCS Superconductor Cs3C60 Emerges from an Antiferromagnetic Insulator Parent State journal, March 2009

Electron transfer in a new highly conducting donor-acceptor complex journal, February 1973

Relativistic separable dual-space Gaussian pseudopotentials from H to Rn journal, August 1998

Ab initio derivation of electronic low-energy models for C 60 and aromatic compounds journal, April 2012

Ab initio effective core potentials for molecular calculations. Potentials for the transition metal atoms Sc to Hg journal, January 1985

Anisotropic Migdal-Eliashberg theory using Wannier functions journal, January 2013

Two-band Eliashberg equations and the experimental Tc of the diboride Mg1−xAlxB2 journal, August 2004

A complete basis set model chemistry. II. Open‐shell systems and the total energies of the first‐row atoms journal, May 1991

Phonon Spectra of Chevrel-Phase Lead and Tin Molybdenum Sulfides: A Molecular-Crystal Model and Its Implications for Superconductivity journal, August 1976

Nonmagnetic molecular Jahn-Teller Mott insulators journal, May 1997

Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation journal, September 1992

Ab initio Derivation of Low-Energy Model for κ-ET Type Organic Conductors journal, August 2009

Multiband Superconductivity in the Chevrel Phases SnMo 6 S 8 and PbMo 6 S 8 journal, January 2011

Chevrel phases: Superconducting and normal state properties journal, May 1978

EPW: Electron–phonon coupling, transport and superconducting properties using maximally localized Wannier functions journal, December 2016

Cluster model for the electronic structure of the Chevrel-phase compound Pb Mo 6 S 8 journal, February 1977

Electron-phonon interaction using Wannier functions journal, October 2007

Tunneling spectroscopy on the superconducting Chevrel-phase compounds Cu1.8Mo6S8 and PbMo6S8 journal, May 1981

Functional derivatives of T$\mathsf{_c}$ for a two-band superconductor: application to MgB$\mathsf{_{2}}$ journal, April 2004

Isotope Effect of the Superconducting Transition Temperature in Binary Chevrel-Phase Mo 6 Se 8 journal, April 1978

Many-Particle Physics book, January 2000

Sur de nouvelles phases sulfurées ternaires du molybdène journal, November 1971

Advanced capabilities for materials modelling with Quantum ESPRESSO journal, October 2017

The theory of electron–phonon superconductivity: does retardation really lead to a small Coulomb pseudopotential? journal, November 2012

High-Temperature Superconductors, the First Ternary System journal, March 1972

Properties of the superconducting state in a two-band model journal, February 2005

Hierarchical Coherent Phonons in a Superatomic Semiconductor journal, June 2019

How to resolve a phonon-associated property into contributions of basic phonon modes journal, August 2019

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

Node-like excitations in superconducting $Pb {Mo}_{6} S_{8}$ probed by scanning tunneling spectroscopy
journal, March 2007

Generalized Gradient Approximation Made Simple
journal, October 1996

Cooperative Jahn-Teller effect and electron-phonon coupling in ${La}_{1 - x}$ $A_{x}$ ${MnO}_{3}$
journal, April 1996

Superatomic Two-Dimensional Semiconductor
journal, January 2018

Computer graphics and graphical user interfaces as tools in simulations of matter at the atomic scale
journal, October 2003

An updated version of wannier90: A tool for obtaining maximally-localised Wannier functions
journal, August 2014

Conductivity, Superconductivity, and the Peierls Instability
journal, September 1973

BerkeleyGW: A massively parallel computer package for the calculation of the quasiparticle and optical properties of materials and nanostructures
journal, June 2012

Studies of polaron motion
journal, November 1959

Solving the Eliashberg equations by means ofN-point Pad� approximants
journal, November 1977

Reversible and irreversible magnetization of the Chevrel-phase superconductor ${PbMo}_{6}$ $S_{8}$
journal, November 1995

A complete basis set model chemistry. I. The total energies of closed‐shell atoms and hydrides of the first‐row elements
journal, August 1988

VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data
journal, October 2011

Maximally localized generalized Wannier functions for composite energy bands
journal, November 1997

The sensitivity of the transition temperature to changes in α2 F(ω)
journal, August 1973

Endohedral gallide cluster superconductors and superconductivity in ReGa ₅
journal, December 2015

Lattice-dynamical calculations for Chevrel-phase superconductors
journal, October 1978

Prototype systems for rechargeable magnesium batteries
journal, October 2000

Specific heat of MgB ₂ in a one- and a two-band model from first-principles calculations
journal, January 2002

First-principles investigation of the cooperative Jahn-Teller effect for octahedrally coordinated transition-metal ions
journal, May 2001

Basic similarities among cuprate, bismuthate, organic, Chevrel-phase, and heavy-fermion superconductors shown by penetration-depth measurements
journal, May 1991

Nanoscale Atoms in Solid-State Chemistry
journal, June 2013

Strong electron-phonon interaction in multiband superconductors
journal, June 2008

Superconductivity in the Fullerenes
journal, November 1991

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations
journal, September 2010

Retardation effects and the Coulomb pseudopotential in the theory of superconductivity
journal, February 2013

Upper critical fields of some ternary molybdenum sulphides
journal, January 1974

Electron-phonon interactions from first principles
journal, February 2017

Relation between Electronic Structure and $T_{c}$ in Binary and Ternary Molybdenum Chalcogenides
journal, September 1977

Electronic structure of Chevrel-phase high-critical-field superconductors
journal, February 1978

Transition temperature of strong-coupled superconductors reanalyzed
journal, August 1975

Superconducting fluctuations and the peierls instability in an organic solid
journal, June 1973

Calculation of the Superconducting State Parameters with Retarded Electron-Phonon Interaction
journal, February 1962

Electron-phonon interaction and pairing mechanism in superconducting Ca-intercalated bilayer graphene
journal, February 2016

On the superconductivity in the ternary molybdenum sulfides
journal, September 1973

Calculations of Hubbard $U$ from first-principles
journal, September 2006

Phonons and related crystal properties from density-functional perturbation theory
journal, July 2001

Chevrel phases: Past, present and future
journal, July 2015

Superconductivity in fullerides
journal, April 1997

Superconductivity of ternary sulfides and the structure of PbMo6S8
journal, June 1973

The Disorder-Free Non-BCS Superconductor Cs3C60 Emerges from an Antiferromagnetic Insulator Parent State
journal, March 2009

Electron transfer in a new highly conducting donor-acceptor complex
journal, February 1973

Relativistic separable dual-space Gaussian pseudopotentials from H to Rn
journal, August 1998

Ab initio derivation of electronic low-energy models for C $_{60}$ and aromatic compounds
journal, April 2012

Ab initio effective core potentials for molecular calculations. Potentials for the transition metal atoms Sc to Hg
journal, January 1985

Anisotropic Migdal-Eliashberg theory using Wannier functions
journal, January 2013

Two-band Eliashberg equations and the experimental Tc of the diboride Mg1−xAlxB2
journal, August 2004

A complete basis set model chemistry. II. Open‐shell systems and the total energies of the first‐row atoms
journal, May 1991

Phonon Spectra of Chevrel-Phase Lead and Tin Molybdenum Sulfides: A Molecular-Crystal Model and Its Implications for Superconductivity
journal, August 1976

Nonmagnetic molecular Jahn-Teller Mott insulators
journal, May 1997

Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation
journal, September 1992

Ab initio Derivation of Low-Energy Model for κ-ET Type Organic Conductors
journal, August 2009

Multiband Superconductivity in the Chevrel Phases ${SnMo}_{6} S_{8}$ and ${PbMo}_{6} S_{8}$
journal, January 2011

Chevrel phases: Superconducting and normal state properties
journal, May 1978

EPW: Electron–phonon coupling, transport and superconducting properties using maximally localized Wannier functions
journal, December 2016

Cluster model for the electronic structure of the Chevrel-phase compound Pb ${Mo}_{6}$ $S_{8}$
journal, February 1977

Electron-phonon interaction using Wannier functions
journal, October 2007

Tunneling spectroscopy on the superconducting Chevrel-phase compounds Cu1.8Mo6S8 and PbMo6S8
journal, May 1981

Functional derivatives of T$\mathsf{_c}$ for a two-band superconductor: application to MgB$\mathsf{_{2}}$
journal, April 2004

Isotope Effect of the Superconducting Transition Temperature in Binary Chevrel-Phase ${Mo}_{6}$ ${Se}_{8}$
journal, April 1978

Many-Particle Physics
book, January 2000

Sur de nouvelles phases sulfurées ternaires du molybdène
journal, November 1971

Advanced capabilities for materials modelling with Quantum ESPRESSO
journal, October 2017

The theory of electron–phonon superconductivity: does retardation really lead to a small Coulomb pseudopotential?
journal, November 2012

High-Temperature Superconductors, the First Ternary System
journal, March 1972

Properties of the superconducting state in a two-band model
journal, February 2005

Hierarchical Coherent Phonons in a Superatomic Semiconductor
journal, June 2019

How to resolve a phonon-associated property into contributions of basic phonon modes
journal, August 2019