Electron-phonon interactions from first principles

Abstract

This article reviews the theory of electron-phonon interactions in solids from the point of view of ab-initio calculations. While the electron-phonon interaction has been studied for almost a century, predictive non-empirical calculations have become feasible only during the past two decades. Today it is possible to calculate from first principles many materials properties related to the electron-phonon interaction, including the critical temperature of conventional superconductors, the carrier mobility in semiconductors, the temperature dependence of optical spectra in direct and indirect-gap semiconductors, the relaxation rates of photoexcited carriers, the electron mass renormalization in angle-resolved photoelectron spectra, and the non-adiabatic corrections to phonon dispersion relations. Here we review the theoretical and computational framework underlying modern electron-phonon calculations from first principles, as well as landmark investigations of the electron-phonon interaction in real materials. In the first part of the article we summarize the elementary theory of electron-phonon interactions and their calculations based on density-functional theory. In the second part we discuss a general field-theoretic formulation of the electron-phonon problem, and establish the connection with practical first-principles calculations. In the third part we review a number of recent investigations of electron-phonon interactions in the areas of vibrational spectroscopy, photoelectron spectroscopy, optical spectroscopy, transport, and superconductivity.

68 pages, 18 PNG figures. Expanded following suggestions from reviewers and colleagues. Added approx. 50 references. Updated arXiv references. Fixed typos (thanks everyone for your feedback). To appear in Reviews of Modern Physics

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• Intermolecular Coupling and Superconductivity in Chevrel Phase Compounds
• Plasmon-Phonon Hybridization in Doped Semiconductors from First Principles
• Quantum Vibronic Effects on the Excitation Energies of the Nitrogen-Vacancy Center in Diamond
• Electronic structure and optical properties of quantum crystals from first principles calculations in the Born-Oppenheimer approximation
• Hot Polarons with Trapped Excitons and Octahedra-Twist Phonons in CH3NH3PbBr3 Hybrid Perovskite Nanowires
• Variational Polaron Equations Applied to the Anisotropic Fröhlich Model
• Transverse Peierls Transition
• Discovery of superconductivity in technetium-borides at moderate pressures
• Microscopic origin of the excellent thermoelectric performance in n-doped SnSe
• Determining the Superconducting Transition Temperatures of Liquids
• Pressure effects on the electronic structure, phonons, and superconductivity of noncentrosymmetric ThCoC2
• Isotropic single gap superconductivity of elemental Pb: the `smiling' approach
• Cumulant methods for electron-phonon problems. II. The self-consistent cumulant expansion
• Resonant inelastic x-ray scattering probes the electron-phonon coupling in the spin-liquid kappa-(BEDT-TTF)2Cu2(CN)3
• Impact ionization processes in a photodriven Mott insulator: influence of phononic dissipation
• Theory of infrared double-resonance Raman spectrum in graphene: the role of the zone-boundary electron-phonon enhancement
• Quantum and classical contributions to entropy production in fermionic and bosonic Gaussian systems
• 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
• Coupled interactions at the ionic graphene/water interface
• Ab initio calculations of spin-nonconserving exciton-phonon scattering in monolayer transition metal dichalcogenides
• Strong Particle-Hole Symmetry Breaking in a 200 kelvin Superconductor
• Two-phonon scattering in non-polar semiconductors: a first-principles study of warm electron transport in Si
• Charting the landscape of Bardeen-Cooper-Schrieffer superconductors in experimentally known compounds
• Anomalous Anisotropic Exciton Temperature Dependence in Rutile TiO2
• Insights on unconventional superconductivity in HfV${}_2$Ga${}_4$ and ScV${}_2$Ga${}_4$ from first principles electronic structure calculations
• Conductivity of an electron coupled to anharmonic phonons
• Enhanced superconductivity in C-S-H compounds at high pressure
• Detection of phonon helicity in nonchiral crystals with Raman scattering
• High-throughput calculations of spin Hall conductivity in non-magnetic 2D materials
• Influence of electron-phonon coupling strength on signatures of even and odd-frequency superconductivity
• Phonon-limited carrier mobilities and Hall factors in 4H-SiC from first principles
• Excitonic Bloch equations from first principles
• A deep learning approach to search for superconductors from electronic bands
• Spectroscopic signatures of nonpolarons : the case of diamond
• Coupled spin and electron-phonon dynamics at the relativistic Tl/Si(111) surface
• Non-equilibrium scalar field dynamics starting from Fock states: Absence of thermalization in one dimensional phonons coupled to fermions
• Unraveling the unusually high electrical conductivity of the delafossite metal PdCoO${}_2$
• First-principles estimation of the superconducting transition temperature of a metallic hydrogen liquid
• Influence of hydrogen on electron-phonon coupling and intrinsic electrical resistivity in zirconium: a first-principles study
• Orbital-excitation-dominated magnetization dissipation and quantum oscillation of Gilbert damping in Fe films
• Superconductivity from piezoelectric interactions in Weyl semimetals
• Downfolding approaches to electron-ion coupling: Constrained density-functional perturbation theory for molecules
• Exact factorization of the many-body Green's function theory of electrons and nuclei
• ${\sigma }_h$ symmetry and electron-phonon interaction in two-dimensional crystalline systems
• Emergent charge density wave featuring quasi-one-dimensional chains in Ta-intercalated bilayer 2$H$-TaS${}_2$ with coexisting superconductivity
• Effect of spin-orbit coupling on the zero-point renormalization of the electronic band gap in cubic materials: First-principles calculations and generalized Fröhlich model
• Effect of photoinduced screening on the spectroscopic signature of exciton-phonon coupling
• Manifestations of the electron-phonon interaction range in angle resolved photoemission spectra
• First-principles study of excitons in the optical spectra of silver chloride
• Automating Analysis of Neutron Scattering Time-of-Flight Single Crystal Phonon Data
• Quantum vibronic effects on the electronic properties of molecular crystals
• Non-perturbative Green's function method to determine the electronic spectral function due to electron-phonon interactions: Application to a graphene model from weak to strong coupling
• Diagrammatic quantum Monte Carlo toward the calculation of transport properties in disordered semiconductors
• Electron-phonon Coupling and Kohn Anomaly due to the Floating 2D Electronic Bands on the Surface of ZrSiS
• Motif based high-throughput structure prediction of superconducting monolayer titanium boride
• Indirect light absorption model for highly strained silicon infrared sensors
• Electron-phonon mediated superconductivity in La${}_6$Ni${}_5$O${}_{12}$ nickel oxides
• Coexistence of Superconductivity and Superionicity in Li${}_2$MgH${}_{16}$
• Transport and noise of hot electrons in GaAs using a semi-analytical model of two-phonon polar optical phonon scattering
• Multiple phonon modes in Feynman path-integral variational polaron mobility
• Fermi-Liquid $T^2$ Resistivity: Dynamical Mean-Field Theory Meets Experiment
• Electronic properties and polaronic dynamics of semi-Dirac system within ladder approximation
• A fully ab initio approach to inelastic atom-surface scattering
• Relaxation of electrons in quantum-confined states in Pb/Si(111) thin films from master equation with first-principles-derived rates
• Nonperturbative self-consistent electron-phonon spectral functions and transport
• Superconductivity in 2D systems enhanced by nonadiabatic phonon-production effects
• High-field charge transport and noise in p-Si from first principles
• Generalized Design Principles for Hydrodynamic Electron Transport in Anisotropic Metals
• Superconductivity in Substitutional Ga-Hyperdoped Ge Epitaxial Thin Films
• Spin-fluctuation and spin-relaxation effects of single adatoms from first principles
• Superconductor discovery in the emerging paradigm of Materials Informatics
• Coherence and de-coherence in the Time-Resolved ARPES of realistic materials: an ab-initio perspective
• Accurate Electron-phonon Interactions from Advanced Density Functional Theory
• Floquet Graphene Antidot Lattices
• Superband: an Electronic-band and Fermi surface structure database of superconductors
• Electron-phonon interaction contribution to the total energy of group IV semiconductor polymorphs: evaluation and implications
• Observation of Topological Nodal-Ring Phonons in Monolayer Hexagonal Boron Nitride
• Steady-state Peierls transition in nanotube quantum simulator
• Magnetism-Enhanced Strong Electron-Phonon Coupling in Infinite-Layer Nickelate
• Electron-phonon coupling in APd3O4: A = Ca, Sr, and Sr0.85Li0.15
• Fully anisotropic superconductivity with few Helmholtz Fermi-surface harmonics
• Symmetric Helmholtz Fermi-surface harmonics for an optimal representation of anisotropic quantities on the Fermi surface: Application to the electron-phonon problem
• Nonlinear Nonreciprocal Photocurrents under Phonon Dressing
• Gauge theory of giant phonon magnetic moment in doped Dirac semimetals
• Microscopic theory of spin-relaxation of a single Fe adatom coupled to substrate vibrations
• Phase Stability and Superconductivity in Hydrogenated and Lithiated Janus GaXS2 (X = Ga, In) Monolayers
• Temperature effects in topological insulators of transition metal dichalcogenide monolayers
• Phonon-mediated exciton relaxation in two-dimensional semiconductors: selection rules and relaxation pathways
• Coupling electrons and vibrations in molecular quantum chemistry
• Response Theory of the Electron-Phonon Coupling
• Ab initio study on magnetism suppression, anharmonicity, rattling mode and superconductivity in Sc${}_{6}M$Te${}_2$ ($M$=Fe, Co, Ni)
• Ab initio investigation on structural stability and phonon-mediated superconductivity in 2D-hydrogenated M2X (M= Mo, V, Zr; X=C, N) MXene monolayer
• Thermal robustness of the quantum spin Hall phase in monolayer WTe${}_2$
• Electron-phonon vertex correction effect in superconducting H3S
• Low-energy tail of the spectral density for a particle interacting with a quantum phonon bath
• First-principles study on the electron-phonon coupling and magnetoresistance of LaBi under pressure
• Effective enhancement of the electron-phonon coupling driven by nonperturbative electronic density fluctuations
• Revealing Symmetry-Broken Superconducting Configurations by Density Functional Theory
• Vibrational dynamics of CO on Pd(111) in and out of thermal equilibrium
• Electron-phonon coupling of Fe-adatom electron states on MgO/Ag(100)
• Ab Initio Modeling of Phonon-Assisted Relaxation of Electrons and Excitons in Semiconductor Nanocrystals for Multiexciton Generation
• Ab-initio Van der Waals electrodynamics: polaritons and electron scattering from plasmons and phonons in BN-capped graphene
• Stochastic path-integral approach for predicting the superconducting temperatures of anharmonic solids
• First-Principles Theory of Five- and Six-Phonon Scatterings
• Current-induced phonon Hall effect
• Advancing Simulations of Coupled Electron and Phonon Nonequilibrium Dynamics Using Adaptive and Multirate Time Integration
• Anharmonic coupling between electrons and TO phonons in the vicinity of ferroelectric quantum critical point
• Experimental determination of the bare energy gap of GaAs without the zero-point renormalization
• Anisotropic, multiband, and strong-coupling superconductivity of the Pb0.64Bi0.36 alloy
• Density matrix of electrons coupled to phonons and the electron-phonon entanglement content of excited states
• Creation of a novel inverted charge density wave state
• Phonon and defect mediated quantum anomalous Hall insulator to metal transition in magnetically doped topological insulators
• Electron-mediated anharmonicity and its role in the Raman spectrum of graphene
• Primitive to conventional geometry projection for efficient phonon transport calculations
• Full configuration interaction quantum Monte Carlo for coupled electron--boson systems and infinite spaces
• Microscopic Origin of Interfacial Dzyaloshinskii-Moriya Interaction
• Strength of the Hubbard potential and its modification by breathing distortion in ${\text{BaBiO}}_3$
• Giant Enhancement of Superconductivity in Zr Point Contacts
• The Generalized Green's function Cluster Expansion: A Python package for simulating polarons
• Electron-Phonon Mediated Superconductivity in 1T MoS2 and Effect of Pressure on the Same
• Superconductivity in cubic La3Al with interstitial anionic electrons
• Precision pulse shape simulation for proton detection at the Nab experiment
• Band gap renormalization, carrier mobility, and transport in Mg${}_2$Si and Ca${}_2$Si: \textit{Ab initio} scattering and Boltzmann transport equation study
• Strong electron-phonon coupling and phonon-induced superconductivity in tetragonal C${}_3$N${}_4$ with hole doping
• Strong-coupling superconductivity of the Heusler-type compound ScAu2Al: Ab-initio studies
• Evidence of phase stability, topological phonon and temperature-induced topological phase transition in rocksalt SnS and SnSe
• Machine-learning Guided Search for Phonon-mediated Superconductivity in Boron and Carbon Compounds
• Origin of interlayer exciton-phonon coupling in 2D heterostructures
• Phonon-mediated superconductivity in strongly correlated electron systems: a Luttinger-Ward functional approach
• First-principles computational methods for quantum defects in two-dimensional materials: A perspective
• Low-temperature transport in high-conductivity correlated metals: a density-functional plus dynamical mean-field study of cubic perovskites
• Non-trivial phonon dynamics and significant electron-phonon coupling of the high frequency modes in a Dirac semimetal
• Enhanced Spin Hall Ratio in Two-Dimensional Semiconductors
• Topological and superconducting properties of two-dimensional C6-2x(BN)x biphenylene network: a first-principles investigation
• Phonon Linewidths in Twisted Bilayer Graphene near Magic Angle
• Anomalous transient blueshift in the internal stretch mode of CO/Pd(111)
• Density functional study of thermodynamic properties, thermal expansion and lattice thermal conductivity of Fe${}_2$VAl at high temperature region
• Variational formulation of dynamical electronic response functions in presence of nonlocal exchange interactions
• Enhanced electron-phonon coupling near an electronic quantum phase transition
• Dynamical response of noncollinear spin systems at constrained magnetic moments
• Band gap renormalization and indirect optical absorption in MgSiN${}_2$ at finite temperature
• Charge Orders in Fully Intercalated Bilayer TaSe${}_2$: Dependence on Interlayer Stacking and Intercalation Sites
• Developing a Complete AI-Accelerated Workflow for Superconductor Discovery
• Entanglement of electrons and the lattice in a Luttinger system
• Electron-phonon-dominated charge-density-wave fluctuations in TiSe${}_2$ accessed by ultrafast nonequilibrium dynamics
• Vacancy-free cubic superconducting NbN enabled by quantum anharmonicity
• Extreme anharmonicity and thermal contraction of 1D wires
• Efficacious symmetry-adapted atomic displacement method for lattice dynamical studies
• Robust Ferrimagnetic Ground State and Suppressed Superconductivity in Two-Dimensional HC6
• Local structural disorder in crystalline materials
• Pressure-induced superconductivity in a novel germanium allotrope
• Converging tetrahedron method calculations for the nondissipative parts of spectral functions
• Beyond-quasiparticle transport with vertex correction: self-consistent ladder formalism for electron-phonon interactions
• Electrical Interconnects for Silicon Spin Qubits
• Electron addition spectral functions of low-density polaron liquids
• Phonon-induced renormalization of exchange interactions in metallic two-dimensional magnets
• Many-body calculations of plasmon and phonon satellites in angle-resolved photoelectron spectra using the cumulant expansion approach
• Coupled Oscillators and Dielectric Function
• Impact of Electron-Phonon Interaction on Thermal Transport: A Review
• Stability, electronic disruption, and anisotropic superconductivity of hydrogenated trilayer metal tetraborides (MB${}_4$H; M=Be, Mg, Ca, Al)
• First-principles Prediction of Carrier Mobility in Semiconductor Nanowires Based on the Spatially Dependent Boltzmann Transport Equation
• Thermal conductivity of intrinsic semiconductor at elevated temperature: role of four-phonon scattering and electronic heat conduction
• Theoretical prediction of Structural Stability and Superconductivity in Janus Ti2CSH MXene
• Strong long-wavelength electron-phonon coupling in Ta${}_2$Ni(Se,S)${}_5$
• Non--adiabatic effects lead to the breakdown of the semi-classical phonon concept
• Phonon spectra, quantum geometry, and the Goldstone theorem
• Comparison between first-principles supercell calculations of polarons and the ab initio polaron equations
• Grid-Free Evaluation of Phonon-Limited Electronic Relaxation Times and Transport Properties
• Wavefunctions and oscillator strengths of Rydberg excitons in cuprous oxide quantum wells
• Coupling of acoustic phonon to a spin-orbit entangled pseudospin
• Overscreening-free electron-phonon interaction in realistic materials
• Anharmonic dephasing in the electron-phonon interaction
• Possibilities for enhanced electron-phonon interactions and high-$T_c$ superconductivity in engineered bimetallic nano-structured superlattices
• Predicting Many Crystal Properties via an Adaptive Transformer-based Framework
• Corrections of Electron-Phonon coupling for Second-Order Structural Phase Transitions
• Strong Electron-Phonon Interaction and Colossal Magnetoresistance in EuTiO${}_3$
• Interfacial superconductivity in the type-III heterostructure SnSe${}_2$/PtTe${}_2$
• Temperature and magnetic field dependent $g$-factors in electron spin resonance spectroscopy
• Rototranslational sum rules for nuclear dynamics via traveling pseudopotentials
• Superconductivity in W3Re2C with chiral structure
• Ultrafast dynamics of moments in bulk ferromagnets
• Optical representation of thermal nuclear fluctuation effect on band-gap renormalization
• Phonon-assisted carrier cooling in h-BN/graphene van der Waals heterostructures
• Gor'kov-Hedin-Baym Equations for Quantum Many-Body Systems with Spin-Dependent Interactions
• Lippmann-Schwinger Approach for Accurate Photoelectron Wavefunctions and Angle-Resolved Photoemission Spectra from First Principles
• Non-adiabatic phonon self-energy due to electrons with finite linewidths
• Giant electron-phonon coupling of the breathing plane oxygen phonons in the dynamic stripe phase of La${}_{1.67}$Sr${}_{0.33}$NiO${}_4$
• A large modulation of electron-phonon coupling and an emergent superconducting dome in doped strong ferroelectrics
• Resolving phonon-mediated superconducting pairing symmetries from first-principles calculation
• Disorder-free weak dynamic localization in deformable lattices
• Renormalization of the optical band gap through an effective Thirring interaction for massive Dirac-like electrons
• Phase Boundaries, Isotope Effect and Superconductivity of Lithium Under Hydrostatic Conditions
• Acoustic phonons, spin-phonon coupling and spin relaxation via the lattice reorientation mechanism in hexagonal germanium nanowires
• Non-linear response in extended systems: a real-time approach
• Comparison of band-fitting and Wannier-based model construction for WSe${}_2$
• Electron-phonon coupling in copper-substituted lead phosphate apatite
• Light-induced shear phonon splitting and instability in bilayer graphene
• Ward identity preserving approach for investigation of phonon spectrum with self-energy and vertex corrections
• Solving the time-independent Schrödinger equation for chains of coupled excitons and phonons using tensor trains
• Observation of a phonon bottleneck effect on the thermal depopulation from a photoexcited shallow defect in silicon
• Proton Quantum Effects in H${}_3$S Electronic Structure: A Multicomponent DFT study via Nuclear-Electronic Orbital Method
• Bootstrap Embedding for Interacting Electrons in Phonon Coherent-state Mean Field
• Electron correlation in semiconductors and insulators via symbolic regression
• First-principles predictions of carrier mobility with record accuracy using GW perturbation theory
• Generalized deformation potential and machine-learning approaches for electron-phonon coupling and thermoelectric transport in semiconductors
• Enhanced superconductivity in atomically thin noble metals: From quantum confinement to interface-induced Lifshitz transition
• Hubbard-$U$-corrected electron-phonon interactions in strongly correlated materials via the finite-displacement method
• Thermodynamic evidence for a pressure-driven crossover from strong- to weak-coupling superconductivity in Pb
• Interlayer coupling driven stabilization and superconductivity in bilayer CoTe${}_2$
• Applicability of the cumulant expansion method for the calculation of transport properties in electron-phonon systems
• Stability bounds for the generalized Kadanoff-Baym ansatz in the Holstein dimer
• Geometry-Driven Charge and Spin Transport in $\beta 12$ Borophene Quantum Dots
• Excitons and Optical Response in Excitonic Insulator Candidate TiSe${}_2$
• WavePacket: A Matlab package for numerical quantum dynamics. III: Quantum-classical simulations and surface hopping trajectories
• Phonons Drive the Topological Phase Transition in Quasi-One-Dimensional Bi${}_4$I${}_4$
• Importance of Non-Adiabatic Effects on Kohn Anomalies in 1D metals
• Significant first-principles electron-phonon coupling effects in the LiZnAs and ScAgC half-Heusler thermoelectrics
• Path-Integral Approach to Quantum Acoustics
• Electron-phonon coupling in correlated materials: insights from the Hubbard-Holstein model
• Beyond Born-Oppenheimer Green's function theories: absolute and relational
• Downfolding the Su-Schrieffer-Heeger model
• Many-body Green's function approaches to the doped Fröhlich solid: Exact solutions and anomalous mass enhancement
• Theory of ab initio downfolding with arbitrary range electron-phonon coupling
• Diagrammatic quantum Monte Carlo study of an acoustic lattice polaron
• Inherited Berry curvature of phonons in Dirac materials with time-reversal symmetry
• Combined first-principles calculations of electron-electron and electron-phonon self-energies in condensed systems
• Giant Kohn anomaly and chiral phonons in the charge density wave phase of 1H-NbSe${}_2$
• Materials design principles towards high hole mobility learning from an abnormally low hole mobility of silicon
• Topological advantage for adsorbate chemisorption on conjugated chains
• Regulate the direct-indirect electronic band gap transition by electron-phonon interaction in BaSnO3
• Superconductivity and topological behavior in gallenene
• Properties and challenges of hot-phonon physics in metals: MgB${}_2$ and other compounds
• First-Principles Calculation of Superconducting $T_c$ in Superhard B-C-N Metals
• Cumulant methods for electron-phonon problems. I. Perturbative expansions
• Cutting rules and positivity in finite temperature many-body theory
• Phase diagram of the two-dimensional Hubbard-Holstein model: enhancement of $s$-wave pairing between charge and magnetic orders
• Theory of Superconductivity Mediated by Topological Phonons
• Machine learning approach for vibronically renormalized electronic band structures
• Fully coupled electron-phonon transport in two-dimensional-material-based devices using efficient FFT-based self-energy calculations
• First-principles study of the bandgap renormalization and optical property of $\beta$-LiGaO${}_2$