Accurate Electron-phonon Interactions from Advanced Density Functional Theory
arXiv:2411.08192 · doi:10.1103/w56r-f5yy
Abstract
Electron-phonon coupling (EPC) is key for understanding many properties of materials such as superconductivity and electric resistivity. Although first principles density-functional-theory (DFT) based EPC calculations are used widely, their efficacy is limited by the accuracy and efficiency of the underlying exchange-correlation functionals. These limitations become exacerbated in complex - and -electron materials, where beyond-DFT approaches and empirical corrections, such as the Hubbard , are commonly invoked. Here, using the examples of CoO and NiO, we show how the efficient r2scan density functional correctly captures strong EPC effects in transition-metal oxides without requiring the introduction of empirical parameters. We also demonstrate the ability of r2scan to accurately model phonon-mediated superconducting properties of the main group compounds (e.g., MgB), with improved electronic bands and phonon dispersions over those of traditional density functionals. Our study provides a pathway for extending the scope of accurate first principles modeling of electron-phonon interactions to encompass complex -electron materials.
9 pages, 3 figures, 1 table
References in corpus (58)
- Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
- Restoring the density-gradient expansion for exchange in solids and surfaces
- Generalized gradient approximation for solids and their surfaces
- Phonons and related properties of extended systems from density-functional perturbation theory
- Advanced capabilities for materials modelling with Quantum ESPRESSO
- A linear response approach to the calculation of the effective interaction parameters in the LDA+U method
- Quantum ESPRESSO toward the exascale
- Electron-phonon interactions from first principles
- Superconductivity of metallic boron in MgB_2
- Understanding Band Gaps of Solids in Generalized Kohn-Sham Theory
- The physics of dynamical atomic charges: the case of ABO3 compounds
- Ab initio theory and modeling of water
- Giant anharmonicity and non-linear electron-phonon coupling in MgB; A combined first-principles calculations and neutron scattering study
- Anisotropic Migdal-Eliashberg theory using Wannier functions
- First-Principles Calculation of the Superconducting Transition in MgB2 within the Anisotropic Eliashberg Formalism
- Evidence for Two Superconducting Gaps in
- More-Realistic Band Gaps from Meta-Generalized Gradient Approximations: Only in a Generalized Kohn-Sham Scheme
- One-shot calculation of temperature-dependent optical spectra and phonon-induced band-gap renormalization
- Direct evidence for a multiple superconducting gap in MgB2 from high-resolution photoemission spectroscopy
- Density Functionals that Recognize Covalent, Metallic, and Weak Bonds
- Ab initio Electron Mobility and Polar Phonon Scattering in GaAs
- Evaluating transition-metal oxides within DFT-SCAN and SCAN+U frameworks for solar thermochemical applications
- Superconducting properties of MgB2 from first principles
- Adiabatic and non-adiabatic phonon dispersion in a Wannier function approach
- Phonon dispersion and lifetimes in MgB2
- Electron-Phonon Scattering in the Presence of Soft Modes and Electron Mobility in SrTiO Perovskite from First Principles
- A polymorphous band structure model of gapping in the anti-ferromagnetic and paramagnetic phases of the Mott insulators MnO, FeO, CoO, and NiO
- Correlation-enhanced electron-phonon coupling: Applications of GW and screened hybrid functional to bismuthates, chloronitrides, and other high Tc superconductors
- Raman spectrum and lattice parameters of MgB2 as a function of pressure
- Electron-Phonon Coupling from Linear-Response Theory within the Method: Correlation-Enhanced Interactions and Superconductivity in BaKBiO
- Antiferromagnetic Ground State of LaCuO: A Parameter-free Ab Initio Description
- Anharmonic phonon frequency shift in MgB2
- Landscape of competing stripe and magnetic phases in cuprates
- Phonon-limited electron mobility in Si, GaAs and GaP with exact treatment of dynamical quadrupoles
- Hubbard-corrected density functional perturbation theory with ultrasoft pseudopotentials
- Kohn Anomaly in MgB2 by Inelastic X-Ray Scattering
- Phonons in MgB2 by Polarized Raman Scattering on Single Crystals
- Optics of semiconductors from meta-GGA-based time-dependent density-functional theory
- Symmetry-Breaking Polymorphous Descriptions for Complex Materials without Interelectronic U
- The two colors of MgB2
- -electron and magnetic ordering effects in nickelates LaNiO and NdNiO: remarkable role of the cuprate-like band
- Ab initio electron-phonon interactions in correlated electron systems
- Electron-Phonon Interactions Using the PAW Method and Wannier Functions
- Anharmonic effects in MgB2? A comparative inelastic X-ray scattering and Raman study
- Next-to-Leading Order Ab Initio Electron-Phonon Scattering
- Reliable lattice dynamics from an efficient density functional
- Zero-point Renormalization of the Band Gap of Semiconductors and Insulators Using the PAW Method
- Unmasking the Origin of Kinks in the Photoemission Spectra of Cuprate Superconductors
- EPIq : an open-source software for the calculation of electron-phonon interaction related properties
- Electronic correlations at paramagnetic and NiO surfaces: Charge-transfer and Mott-Hubbard-type gaps at the surface and subsurface of NiO
- Nonadiabatic coupling effects in MgB reexamined
- Universal relation between energy gap and dielectric constant
- Understanding the role of Hubbard corrections in the rhombohedral phase of BaTiO
- Critical role of magnetic moments in heavy-fermion materials: revisiting mysteries of SmB
- Anharmonic theory of superconductivity and its applications to emerging quantum materials
- Critical role of magnetic moments on lattice dynamics in YBaCuO
- Comparing first-principles density functionals plus corrections for the lattice dynamics of YBaCuO
- Nonperturbative self-consistent electron-phonon spectral functions and transport