EPW: A program for calculating the electron-phonon coupling using maximally localized Wannier functions

Abstract

EPW (Electron-Phonon coupling using Wannier functions) is a program written in FORTRAN90 for calculating the electron-phonon coupling in periodic systems using density-functional perturbation theory and maximally-localized Wannier functions. EPW can calculate electron-phonon interaction self-energies, electron-phonon spectral functions, and total as well as mode-resolved electron-phonon coupling strengths. The calculation of the electron-phonon coupling requires a very accurate sampling of electron-phonon scattering processes throughout the Brillouin zone, hence reliable calculations can be prohibitively time-consuming. EPW combines the Kohn-Sham electronic eigenstates and the vibrational eigenmodes provided by the Quantum-ESPRESSO package [1] with the maximally localized Wannier functions provided by the wannier90 package [2] in order to generate electron-phonon matrix elements on arbitrarily dense Brillouin zone grids using a generalized Fourier interpolation. This feature of EPW leads to fast and accurate calculations of the electron-phonon coupling, and enables the study of the electron-phonon coupling in large and complex systems.

6 figures

References in corpus (11)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Two Dimensional Atomic Crystals
• Spectral and Fermi surface properties from Wannier interpolation
• Three-dimensional MgB${}_2$-type superconductivity in hole-doped diamond
• Origin of Superconductivity in Boron-doped Diamond
• Velocity Renormalization and Carrier Lifetime in Graphene from Electron-Phonon Interaction
• Electron-Phonon Interactions in Graphene, Bilayer Graphene, and Graphite
• Angle-resolved photoemission spectra of graphene from first-principles calculations
• First-Principles Study of Electron Linewidths in Graphene
• Maximally-localized Wannier functions for GW quasiparticles
• Van Hove Singularity and Apparent Anisotropy in the Electron-Phonon Interaction in Graphene

Cited by in corpus (111)

• Maximally localized Wannier functions: Theory and applications
• Electron-phonon interactions from first principles
• EPW: Electron-phonon coupling, transport and superconducting properties using maximally localized Wannier functions
• The Shear Mode of Multi-Layer Graphene
• Anisotropic Migdal-Eliashberg theory using Wannier functions
• Fröhlich electron-phonon vertex from first principles
• BoltzWann: A code for the evaluation of thermoelectric and electronic transport properties with a maximally-localized Wannier functions basis
• Significant reduction of lattice thermal conductivity by electron-phonon interaction in silicon with high carrier concentrations: a first-principles study
• Prediction of phonon-mediated superconductivity in borophene
• A comprehensive first-principles analysis of phonon thermal conductivity and electron-phonon coupling in different metals
• Ab initio study of electron-phonon interaction in phosphorene
• Phonon-assisted optical absorption in silicon from first principles
• Ab initio Electron Mobility and Polar Phonon Scattering in GaAs
• Electron-Phonon Interactions and the Intrinsic Electrical Resistivity of Graphene
• Giant phonon softening and avoided crossing in aliovalence-doped heavy-band thermoelectrics
• First-Principles Simulation of Electron Mean-Free-Path Spectra and Thermoelectric Properties in Silicon
• Accelerated screening of thermoelectric materials by first-principles computations of electron-phonon scattering
• Ultrafast Hot Carrier Dynamics in GaN and its Impact on the Efficiency Droop
• Ab initio optimization of phonon drag effect for lower-temperature thermoelectric energy conversion
• First-principles dynamics of electrons and phonons
• Electron Mobility in Monoclinic β-Ga2O3 - Effect of Plasmon-phonon Coupling, Anisotropy, and Confinement
• Superconductivity in the elements, alloys and simple compounds
• Two-gap superconductivity in heavily n-doped graphene: ab initio Migdal-Eliashberg theory
• Theoretical studies of electronic transport in mono- and bi-layer phosphorene: A critical overview
• Prediction of phonon-mediated high temperature superconductivity in stoichiometric Li${}_2$B${}_3$C
• Competing charge-density wave instabilities in the kagome metal ScV${}_6$Sn${}_6$
• Perspective: Towards the predictive discovery of ambipolarly dopable ultra-wide-band-gap semiconductors: the case of rutile GeO${}_2$
• Prediction of phonon-mediated superconductivity with high critical temperature in the two-dimensional topological semimetal W2N3
• High thermoelectric performance in the hexagonal bilayer structure consisting of light boron and phosphorus elements
• First-principles calculations of the superconducting properties in Li-decorated monolayer graphene within the anisotropic Migdal-Eliashberg formalism
• High $n$-type thermoelectric power factor and efficiency in Ba${}_2$BiAu from a highly dispersive band
• Intrinsic Charge Transport in Stanene: Roles of Bucklings and Electron-Phonon Couplings
• Theory of electron-plasmon coupling in semiconductors
• Automated construction of maximally localized Wannier functions: Optimized projection functions method
• Strong coupling superconductivity in trilayer film LiB${}_2$C${}_2$
• Controlling Thermal Conductivity of Two-dimensional Materials via Externally Induced Phonon-Electron Interaction
• Prediction of above $20$ K superconductivity of blue phosphorus bilayer with metal intercalations
• Ab initio Study of Cross-Interface Electron-Phonon Couplings in FeSe Thin Films on SrTiO${}_3$ and BaTiO${}_3$
• Electron-phonon coupling in crystalline organic semiconductors: Microscopic evidence for nonpolaronic charge carriers
• Prediction of ferroelectric superconductors with reversible superconducting diode effect
• First-principles study on the double-dome superconductivities in kagome material CsV${}_3$Sb${}_5$ under pressure
• Pressure induced superconductivity in WB2 and ReB2 through modifying the B layers
• High Thermoelectric Performance and Defect Energetics of Multi-pocketed Full-Heusler Compounds
• Ab initio structural optimization at finite temperatures based on anharmonic phonon theory: Application to the structural phase transitions of BaTiO${}_3$
• First-principles based analysis of thermal transport in metallic nanostructures: size effect and Wiedemann-Franz law
• Electron-phonon coupling and pairing mechanism in $\beta$--Bi${}_2$Pd centrosymmetric superconductor
• Phonon-limited Mobility of 2D Semiconductors: Quadrupole Scattering and Free-carrier Screening
• Phonon Self-Energy Corrections: To Screen, or Not to Screen
• 2D ferroelectric narrow-bandgap semiconductor Wurtzite' type alpha-In2Se3 and its silicon-compatible growth
• Computationally-driven, high throughput identification of CaTe and Li${}_{\text{3}}$Sb as promising candidates for high mobility $p$-type transparent conducting materials
• Electron-phonon coupling in a honeycomb borophene grown on Al(111) surface
• Superconductivity in electron-doped arsenene
• The Wannier Function Software Ecosystem for Materials Simulations
• Anomalous thermoelectric transport phenomena from interband electron-phonon scattering
• Phonon softening near topological phase transitions
• Electron-phonon dynamics in 2D carbon based-hybrids XC (X = Si, Ge, Sn)
• Strain-tunable Dirac semimetal phase transition and emergent superconductivity in a borophane
• The direct and indirect optical absorptions of cubic BAs and BSb
• Electron-phonon coupling from GW perturbation theory: Practical workflow combining BerkeleyGW, ABINIT, and EPW
• $\beta$-RhPb${}_2$, a topological superconductor candidate
• Enhanced Thermoelectric Properties in a New Silicon Crystal Si24 with Intrinsic Nanoscale Porous Structure
• A comparative study of the thermoelectric performance of graphene-like BX (X= P, As, Sb) monolayers
• Tip-induced Superconductivity Coexisting with Preserved Topological Properties in Line-nodal Semimetal ZrSiS
• First-principles analysis of intravalley and intervalley electron-phonon scattering in thermoelectric materials
• Leveraging Electron-Phonon Interaction to Enhance Thermoelectric Power Factor in Graphene-Like Semimetals
• Superconductivity of $\beta$-Gallium
• Boron phosphide as a \emph{p}-type transparent conductor: optical absorption and transport through electron-phonon coupling
• Protective layer enhanced the stability and superconductivity of tailored antimonene bilayer
• Theoretical investigation of twin boundaries in WO${}_3$: Structure, properties and implications for superconductivity
• First-principles calculations of double resonance Raman spectra for monolayer MoTe${}_2$
• First-principles study of the robust superconducting state of NbTi alloys under ultrahigh pressures
• Electron-plasmon interaction induced plasmonic-polaron band replication in epitaxial perovskite SrIrO${}_3$ films
• Novel Electronic Structure of Nitrogen-Doped Lutetium Hydrides
• A first-principles calculation of electron-phonon interactions for the ${\text{C}}_2{\text{C}}_{\text{N}}$ and ${\text{V}}_{\text{N}}{\text{N}}_{\text{B}}$ defects in hexagonal boron nitride
• Ab initio electron-lattice downfolding: potential energy landscapes, anharmonicity, and molecular dynamics in charge density wave materials
• Phonon-limited carrier mobilities and Hall factors in 4H-SiC from first principles
• First-principles study on the electrical resistivity in zirconium dichalcogenides with multi-valley bands: mode-resolved analysis of electron-phonon scattering
• Superconducting transition temperatures of pure vanadium and vanadium-titanium alloys in the presence of dynamical electronic correlations
• First-principles study of the crystal structure, electronic structure, and transport properties of NiTe${}_2$ under pressure
• Phase Stability and Superconductivity in Hydrogenated and Lithiated Janus GaXS2 (X = Ga, In) Monolayers
• Electron-phonon coupling and superconductivity in LiB${}_{1+x}$C${}_{1-x}$
• Anisotropic-strain-enhanced hole mobility in GaN by lattice matching to ZnGeN${}_2$ and MgSiN${}_2$
• Nonlinear Nonreciprocal Photocurrents under Phonon Dressing
• Ab initio investigation on structural stability and phonon-mediated superconductivity in 2D-hydrogenated M2X (M= Mo, V, Zr; X=C, N) MXene monolayer
• Strong electron-phonon coupling in 3D tungsten nitride and coexistence of intrinsic superconductivity and topological nodal line in its 2D limit
• SrPd, a candidate material with extremely large magnetoresistance
• Vibrational dynamics of CO on Pd(111) in and out of thermal equilibrium
• First-principles study on the electron-phonon coupling and magnetoresistance of LaBi under pressure
• Isotope engineering of carrier mobility via Fröhlich electron-phonon interaction
• Ultrafast pseudomagnetic fields from electron-nuclear quantum geometry
• Giant Enhancement of Superconductivity in Zr Point Contacts
• Electron-mediated anharmonicity and its role in the Raman spectrum of graphene
• Large modulation of thermal transport in 2D semimetal triphosphides by doping-induced electron-phonon coupling
• Robust Ferrimagnetic Ground State and Suppressed Superconductivity in Two-Dimensional HC6
• Coexistence of charge density wave and field-tuned magnetic states in TmNiC${}_2$
• The maximal superconductivity in proximity to charge density wave quantum critical point in Cu${}_x$TiSe${}_2$
• Anomalous transient blueshift in the internal stretch mode of CO/Pd(111)
• Thermoelectric properties of graphyne from first-principles calculations
• Stability, electronic disruption, and anisotropic superconductivity of hydrogenated trilayer metal tetraborides (MB${}_4$H; M=Be, Mg, Ca, Al)
• An Air-Stable and Atomically Thin Graphene/Gallium Superconducting Heterostructure
• Grid-Free Evaluation of Phonon-Limited Electronic Relaxation Times and Transport Properties
• Theoretical prediction of Structural Stability and Superconductivity in Janus Ti2CSH MXene
• A non-iterative method for the vertex corrections of the Kubo formula for electric conductivity
• Acoustic phonons, spin-phonon coupling and spin relaxation via the lattice reorientation mechanism in hexagonal germanium nanowires
• Anharmonic dephasing in the electron-phonon interaction
• Plasmonic polaron in self-intercalated 1T-TiS2
• Computational design of a new layered superconductor LaOTlF2
• Theory and computation of Hall scattering factor in graphene
• Ab initio study of orbital-selective superconductivity in $\gamma$-BiPd
• Accelerated Discovery of Topological Conductors for Nanoscale Interconnects
• Asymmetry and coverage dependence in two-pulse correlation measurements of CO photodesorption from Pd(111): Insights from theory