125 citations · 270 across the 9 of their papers we have counts for
6 papers · 1 filter
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
Véronique Brousseau-Couture, Xavier Gonze, Michel Côté
The electronic structure of semiconductors and insulators is affected by ionic motion through electron-phonon interaction, yielding temperature-dependent band gap energies and zero…
Zero-point lattice expansion and band gap renormalization: Grüneisen approach versus free energy minimization
Véronique Brousseau-Couture, Émile Godbout, Xavier Gonze +1
The zero-point lattice expansion (ZPLE) is a small variation of the lattice parameters induced by the presence of phonons in a material compared to the static lattice picture. It c…
Visible Out-of-plane Polarized Luminescence and Electronic Resonance from Black Phosphorus
L. Schué, F. A. Goudreault, A. Righi +7
Black Phosphorus (BP) is unique among layered materials owing to its homonuclear lattice and strong structural anisotropy. While recent investigations on few layers BP have extensi…
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…
Efficient dielectric matrix calculations using the Lanczos algorithm for fast many-body implementations
Jonathan Laflamme Janssen, Bruno Rousseau, Michel Côté
We present a implementation that assesses the two major bottlenecks of traditional plane-waves implementations, the summations over conduction states and the inversion of…
Study of Diketo-Pyrrolo-Pyrrole Polymers for Photovoltaic Applications
Simon Lévesque, Paolo E. Trevisanutto, Jean Frédéric Laprade +1
Using density-functional theory with the hybrid functional B3LYP, we investigate the electronic properties of polymers with diketo-pyrrolo-pyrrole (DPP) unit. We note that some of…