Electron-Phonon Coupling from Ab Initio Linear-Response Theory within the GW Method: Correlation-Enhanced Interactions and Superconductivity in Ba1-xKxBiO3

Li, Zhenglu; Antonius, Gabriel; Wu, Meng; da Jornada, Felipe H.; Louie, Steven G.

doi:10.1103/PhysRevLett.122.186402

Title: Electron-Phonon Coupling from Ab Initio Linear-Response Theory within the $G W$ Method: Correlation-Enhanced Interactions and Superconductivity in ${Ba}_{1 - x} K_{x} {BiO}_{3}$

Abstract

We present a new first-principles linear-response theory of changes due to perturbations in the quasiparticle self-energy operator within the GW method. This approach, named GW perturbation theory (GW PT), is applied to calculate the electron-phonon (e-ph) interactions with the full inclusion of the GW nonlocal, energy-dependent self-energy effects, going beyond density-functional perturbation theory. Avoiding limitations of the frozen-phonon technique, GW PT gives access to e-ph matrix elements at the GW level for all phonons and scattering processes, and the computational cost scales linearly with the number of phonon modes (wave vectors and branches) investigated. We demonstrate the capabilities of GW PT by studying the e-ph coupling and superconductivity in Ba_0.6K_0.4BiO₃. We show that many-electron correlations significantly enhance the e-ph interactions for states near the Fermi surface, and explain the observed high superconductivity transition temperature of Ba_0.6K_0.4BiO₃ as well as its doping dependence.

Authors:

Li, Zhenglu ^[1]; Antonius, Gabriel ^[1]; Wu, Meng ^[1]; da Jornada, Felipe H. ^[1]; Louie, Steven G. ^[1]

Univ. of California, Berkeley, CA (United States). Dept. of Physics; Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Materials Sciences Division

Publication Date:: Fri May 10 00:00:00 EDT 2019

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

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

OSTI Identifier:: 1527180

Alternate Identifier(s):: OSTI ID: 1511876

Grant/Contract Number:: AC02-05CH11231

Resource Type:: Accepted Manuscript

Journal Name:: Physical Review Letters

Additional Journal Information:: Journal Volume: 122; Journal Issue: 18; Journal ID: ISSN 0031-9007

Publisher:: American Physical Society (APS)

Country of Publication:: United States

Language:: English

Subject:: 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY

Citation Formats


                    Li, Zhenglu, Antonius, Gabriel, Wu, Meng, da Jornada, Felipe H., and Louie, Steven G. Electron-Phonon Coupling from Ab Initio Linear-Response Theory within the GW Method: Correlation-Enhanced Interactions and Superconductivity in Ba1-xKxBiO3.  United States: N. p., 2019. 
Web.  doi:10.1103/PhysRevLett.122.186402.

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                    Li, Zhenglu, Antonius, Gabriel, Wu, Meng, da Jornada, Felipe H., & Louie, Steven G. Electron-Phonon Coupling from Ab Initio Linear-Response Theory within the GW Method: Correlation-Enhanced Interactions and Superconductivity in Ba1-xKxBiO3.  United States.  https://doi.org/10.1103/PhysRevLett.122.186402

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                    Li, Zhenglu, Antonius, Gabriel, Wu, Meng, da Jornada, Felipe H., and Louie, Steven G. Fri .  
"Electron-Phonon Coupling from Ab Initio Linear-Response Theory within the GW Method: Correlation-Enhanced Interactions and Superconductivity in Ba1-xKxBiO3".  United States.  https://doi.org/10.1103/PhysRevLett.122.186402.  https://www.osti.gov/servlets/purl/1527180.

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@article{osti_1527180,

  title        = {Electron-Phonon Coupling from Ab Initio Linear-Response Theory within the GW Method: Correlation-Enhanced Interactions and Superconductivity in Ba1-xKxBiO3},

  author       = {Li, Zhenglu and Antonius, Gabriel and Wu, Meng and da Jornada, Felipe H. and Louie, Steven G.},

  abstractNote = {We present a new first-principles linear-response theory of changes due to perturbations in the quasiparticle self-energy operator within the GW method. This approach, named GW perturbation theory (GW PT), is applied to calculate the electron-phonon (e-ph) interactions with the full inclusion of the GW nonlocal, energy-dependent self-energy effects, going beyond density-functional perturbation theory. Avoiding limitations of the frozen-phonon technique, GW PT gives access to e-ph matrix elements at the GW level for all phonons and scattering processes, and the computational cost scales linearly with the number of phonon modes (wave vectors and branches) investigated. We demonstrate the capabilities of GW PT by studying the e-ph coupling and superconductivity in Ba0.6K0.4BiO3. We show that many-electron correlations significantly enhance the e-ph interactions for states near the Fermi surface, and explain the observed high superconductivity transition temperature of Ba0.6K0.4BiO3 as well as its doping dependence.},

  doi          = {10.1103/PhysRevLett.122.186402},

  journal      = {Physical Review Letters},

  number       = 18,

  volume       = 122,

  place        = {United States},

  year         = {Fri May 10 00:00:00 EDT 2019},

  month        = {Fri May 10 00:00:00 EDT 2019}

}

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Works referencing / citing this record:

First-principles calculations of charge carrier mobility and conductivity in bulk semiconductors and two-dimensional materials
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Title: Electron-Phonon Coupling from Ab Initio Linear-Response Theory within the G W Method: Correlation-Enhanced Interactions and Superconductivity in Ba 1 - x K x BiO 3

Abstract

Citation Formats

Generalized Gradient Approximation Made Simple journal, October 1996

Thermodynamics of the Superconducting Phase Transition in Ba 0.6 K 0.4 BiO 3 journal, May 1999

The PseudoDojo: Training and grading a 85 element optimized norm-conserving pseudopotential table journal, May 2018

Anharmonic force constants extracted from first-principles molecular dynamics: applications to heat transfer simulations journal, May 2014

Correlation effects on electron-phonon coupling in semiconductors: Many-body theory along thermal lines journal, March 2016

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

Many-Body Effects on the Zero-Point Renormalization of the Band Structure journal, May 2014

Bond versus charge disproportionation in the bismuth perovskites journal, November 2018

Momentum-Resolved Electronic Structure of the High- T c Superconductor Parent Compound BaBiO 3 journal, July 2016

Unveiling the Superconducting Mechanism of Ba 0.51 K 0.49 BiO 3 journal, September 2018

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

Lattice dynamics of (Ba/K)BiO3 journal, October 1995

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

New Method for Calculating the One-Particle Green's Function with Application to the Electron-Gas Problem journal, August 1965

Impact of the electron-electron correlation on phonon dispersion: Failure of LDA and GGA DFT functionals in graphene and graphite journal, August 2008

Temperature dependence of the electronic structure of semiconductors and insulators journal, September 2015

Structural phase diagram of the Ba 1 − x K x BiO 3 system journal, March 1990

Quasiparticle Self-Consistent G W Theory journal, June 2006

From ultrasoft pseudopotentials to the projector augmented-wave method journal, January 1999

Ab initio static dielectric matrices from the density-functional approach. I. Formulation and application to semiconductors and insulators journal, April 1987

Electron correlation in semiconductors and insulators: Band gaps and quasiparticle energies journal, October 1986

Optimized norm-conserving Vanderbilt pseudopotentials journal, August 2013

First-Principles Theory of Quasiparticles: Calculation of Band Gaps in Semiconductors and Insulators journal, September 1985

Lattice dynamics of anharmonic solids from first principles journal, November 2011

Electronic excitations: density-functional versus many-body Green’s-function approaches journal, June 2002

The density functional formalism, its applications and prospects journal, July 1989

ABINIT: First-principles approach to material and nanosystem properties journal, December 2009

Ab initiomolecular dynamics for liquid metals journal, January 1993

Phonon surface mapping of graphite: Disentangling quasi-degenerate phonon dispersions journal, August 2009

Electron-phonon interaction using Wannier functions journal, October 2007

Green’s-function approach to linear response in solids journal, May 1987

Superconductivity near 30 K without copper: the Ba0.6K0.4BiO3 perovskite journal, April 1988

Correlation-Enhanced Electron-Phonon Coupling: Applications of G W and Screened Hybrid Functional to Bismuthates, Chloronitrides, and Other High- T c Superconductors journal, May 2013

Electron-phonon interactions from first principles journal, February 2017

Transition Temperature of Strong-Coupled Superconductors journal, March 1968

Strain-stabilized superconductivity journal, January 2021

Reducing Dzyaloshinskii-Moriya interaction and field-free spin-orbit torque switching in synthetic antiferromagnets journal, May 2021

Impact of the electron-electron correlation on phonon dispersions: failure of LDA and GGA functionals in graphene and graphite text, January 2008

Correlation-enhanced electron-phonon coupling: Applications of GW and screened hybrid functional to bismuthates, chloronitrides, and other high Tc superconductors text, January 2011

Exploring approximations to the GW self-energy ionic gradients text, January 2015

Temperature dependence of the electronic structure of semiconductors and insulators preprint, January 2015

Quasiparticle Self-Consistent GW Theory text, January 2005

First-principles calculations of charge carrier mobility and conductivity in bulk semiconductors and two-dimensional materials journal, February 2020

Strong- to weak-coupling superconductivity in high- T c bismuthates: Revisiting the phase diagram via μ SR journal, January 2020

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Title: Electron-Phonon Coupling from Ab Initio Linear-Response Theory within the $G W$ Method: Correlation-Enhanced Interactions and Superconductivity in ${Ba}_{1 - x} K_{x} {BiO}_{3}$

Generalized Gradient Approximation Made Simple
journal, October 1996

Thermodynamics of the Superconducting Phase Transition in ${Ba}_{0.6} K_{0.4} {BiO}_{3}$
journal, May 1999

The PseudoDojo: Training and grading a 85 element optimized norm-conserving pseudopotential table
journal, May 2018

Anharmonic force constants extracted from first-principles molecular dynamics: applications to heat transfer simulations
journal, May 2014

Correlation effects on electron-phonon coupling in semiconductors: Many-body theory along thermal lines
journal, March 2016

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

Many-Body Effects on the Zero-Point Renormalization of the Band Structure
journal, May 2014

Bond versus charge disproportionation in the bismuth perovskites
journal, November 2018

Momentum-Resolved Electronic Structure of the High- $T_{c}$ Superconductor Parent Compound ${BaBiO}_{3}$
journal, July 2016

Unveiling the Superconducting Mechanism of ${Ba}_{0.51} K_{0.49} {BiO}_{3}$
journal, September 2018

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

Lattice dynamics of (Ba/K)BiO3
journal, October 1995

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

New Method for Calculating the One-Particle Green's Function with Application to the Electron-Gas Problem
journal, August 1965

Impact of the electron-electron correlation on phonon dispersion: Failure of LDA and GGA DFT functionals in graphene and graphite
journal, August 2008

Temperature dependence of the electronic structure of semiconductors and insulators
journal, September 2015

Structural phase diagram of the ${Ba}_{1 - x}$ $K_{x}$ ${BiO}_{3}$ system
journal, March 1990

Quasiparticle Self-Consistent $G W$ Theory
journal, June 2006

From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999

Ab initio static dielectric matrices from the density-functional approach. I. Formulation and application to semiconductors and insulators
journal, April 1987

Electron correlation in semiconductors and insulators: Band gaps and quasiparticle energies
journal, October 1986

Optimized norm-conserving Vanderbilt pseudopotentials
journal, August 2013

First-Principles Theory of Quasiparticles: Calculation of Band Gaps in Semiconductors and Insulators
journal, September 1985

Lattice dynamics of anharmonic solids from first principles
journal, November 2011

Electronic excitations: density-functional versus many-body Green’s-function approaches
journal, June 2002

The density functional formalism, its applications and prospects
journal, July 1989

ABINIT: First-principles approach to material and nanosystem properties
journal, December 2009

Ab initiomolecular dynamics for liquid metals
journal, January 1993

Phonon surface mapping of graphite: Disentangling quasi-degenerate phonon dispersions
journal, August 2009

Electron-phonon interaction using Wannier functions
journal, October 2007

Green’s-function approach to linear response in solids
journal, May 1987

Superconductivity near 30 K without copper: the Ba0.6K0.4BiO3 perovskite
journal, April 1988

Correlation-Enhanced Electron-Phonon Coupling: Applications of $G W$ and Screened Hybrid Functional to Bismuthates, Chloronitrides, and Other High- $T_{c}$ Superconductors
journal, May 2013

Electron-phonon interactions from first principles
journal, February 2017

Transition Temperature of Strong-Coupled Superconductors
journal, March 1968

Strain-stabilized superconductivity
journal, January 2021

Reducing Dzyaloshinskii-Moriya interaction and field-free spin-orbit torque switching in synthetic antiferromagnets
journal, May 2021

Impact of the electron-electron correlation on phonon dispersions: failure of LDA and GGA functionals in graphene and graphite
text, January 2008

Correlation-enhanced electron-phonon coupling: Applications of GW and screened hybrid functional to bismuthates, chloronitrides, and other high Tc superconductors
text, January 2011

Exploring approximations to the GW self-energy ionic gradients
text, January 2015

Temperature dependence of the electronic structure of semiconductors and insulators
preprint, January 2015

Quasiparticle Self-Consistent GW Theory
text, January 2005

First-principles calculations of charge carrier mobility and conductivity in bulk semiconductors and two-dimensional materials
journal, February 2020

Strong- to weak-coupling superconductivity in high- $T_{c}$ bismuthates: Revisiting the phase diagram via $μ SR$
journal, January 2020

Strong- to weak-coupling superconductivity in high-Tc bismuthates: Revisiting the phase diagram via μSR
text, January 2020

First-principles calculations of charge carrier mobility and conductivity in bulk semiconductors and two-dimensional materials
text, January 2019