134 citations · 1.1k across the 14 of their papers we have counts for
14 papers
Electron-phonon coupling from GW perturbation theory: Practical workflow combining BerkeleyGW, ABINIT, and EPW
Zhenglu Li, Gabriel Antonius, Yang-Hao Chan +1
We present a workflow of practical calculations of electron-phonon (e-ph) coupling with many-electron correlation effects included using the GW perturbation theory (GWPT). This wor…
Electronic transport in titanium carbide MXenes from first principles
Nesrine Boussadoune, Olivier Nadeau, Gabriel Antonius
We compute from first principles the electronic, vibrational, and transport properties of four known MXenes compound : Ti3C2, Ti3C2F2, Ti3C2(OH)2, and Ti2CF2. We study the effect o…
Predominance of non-adiabatic effects in zero-point renormalization of the electronic band gap
Anna Miglio, Véronique Brousseau-Couture, Emile Godbout +6
Electronic and optical properties of materials are affected by atomic motion through the electron-phonon interaction: not only band gaps change with temperature, but even at absolu…
Band gap renormalization, carrier mobilities, and the electron-phonon self-energy in crystalline naphthalene
Florian Brown-Altvater, Gabriel Antonius, Tonatiuh Rangel +5
Organic molecular crystals are expected to feature appreciable electron-phonon interactions that influence their electronic properties at zero and finite temperature. In this work,…
Temperature dependence of the topological phase transition of BiTeI from first principles
Véronique Brousseau-Couture, Gabriel Antonius, Michel Côté
A topological phase transition from a trivial insulator to a topological insulator requires the bulk band gap to vanish. In the case of noncentrosymmetric materials,…
Reproducibility in Calculations for Solids
Tonatiuh Rangel, Mauro Del Ben, Daniele Varsano +13
Ab initio many-body perturbation theory within the approximation is a Green's function formalism widely used in the calculation of quasiparticle excitation energies of solids.…
Electron-Phonon Coupling from Linear-Response Theory within the Method: Correlation-Enhanced Interactions and Superconductivity in BaKBiO
Zhenglu Li, Gabriel Antonius, Meng Wu +2
We present a new first-principles linear-response theory of changes due to perturbations in the quasiparticle self-energy operator within the method. This approach, named …
Orbital symmetry and the optical response of single-layer monochalcogenides
Gabriel Antonius, Diana Y. Qiu, Steven G. Louie
The absorption spectra of single-layer GaSe and GaTe in the hexagonal phase feature exciton peaks with distinct polarization selectivity. We investigate these distinct features fro…
Quasiparticles and phonon satellites in spectral functions of semiconductors and insulators: Cumulants applied to full first principles theory and Fröhlich polaron
Jean Paul Nery, Philip B. Allen, Gabriel Antonius +3
The electron-phonon interaction causes thermal and zero-point motion shifts of electron quasiparticle (QP) energies . Other consequences of interactions, visible in angle-r…
Theory of Exciton-Phonon Coupling
Gabriel Antonius, Steven G. Louie
The effects of the electron-phonon interaction on optical excitations can be understood in terms of exciton-phonon coupling, and require a careful treatment in low-dimensional mate…
Temperature-induced topological phase transitions: promoted vs. suppressed non-trivial topology
Gabriel Antonius, Steven G. Louie
We determine the topological phase diagram of BiTl(SSe) as a function of doping and temperature from first-principles calculations. Due to electron\textendash phono…
Dynamical and anharmonic effects on the electron-phonon coupling and the zero-point renormalization of the electronic structure
Gabriel Antonius, Samuel Poncé, Étienne Lantagne-Hurtubise +3
The renormalization of the band structure at zero temperature due to electron-phonon coupling is investigated in diamond, BN, LiF and MgO crystals. We implement a dynamical scheme…
The temperature dependence of electronic eigenenergies in the adiabatic harmonic approximation
Samuel Poncé, Gabriel Antonius, Yannick Gillet +5
The renormalization of electronic eigenenergies due to electron-phonon interactions (temperature dependence and zero-point motion effect) is important in many materials. We address…
Verification of first-principles codes: comparison of total energies, phonon frequencies, electron-phonon coupling and zero-point motion correction to the gap between ABINIT and QE/Yambo
S. Poncé, G. Antonius, P. Boulanger +4
With the ever-increasing sophistication of codes, the verification of the implementation of advanced theoretical formalisms becomes critical. In particular, cross comparison betwee…