28 citations · 47 across the 16 of their papers we have counts for
7 papers · 1 filter
Temperature dependence of the charge density from first principles: application to the (222) forbidden reflection in silicon
Jean Paul Nery, Raveena Gupta, Olle Hellman +2
Forbidden reflections (FRs) in X-ray diffraction have inherently weak intensity and have long been studied, in particular in semiconductors like silicon. They serve as sensitive pr…
Beyond Allen-Heine-Cardona: non-perturbative electron-phonon interactions in the linewidths and lineshifts of diamond
Jean Paul Nery, Samuel Longo, Matthieu J. Verstraete
The temperature-dependent band gap of solids is usually computed from the perturbative Allen-Heine-Cardona (AHC) electron-phonon self-energy evaluated on-shell. Extending AHC to ar…
Theory of phonon-magnon hybridization and angular momentum in CrI and CrBr
Maxime Mignolet, Miquel Royo, Massimiliano Stengel +1
In magnetic materials angular momentum can be mediated by different carriers, including electrons, magnons, and phonons. The magnons can interact with circularly polarized phonons…
First-Principles Spin-Lattice Coupling from Downfolded Electron-Phonon Interaction
Xu He, Álvaro Adrián Carrasco Álvarez, Gian-Marco Rignanese +3
We present a method to calculate spin-phonon coupling parameters from first-principles perturbation theory by downfolding the electron-phonon coupling (EPC). We exploit the localiz…
First-principles electronic transport properties of Ti and Ti-6Al-4V for modeling ultrashort-pulse laser ablation
Korbinian Hobmaier, Guillaume E. Allemand, Alberto Marmodoro +4
Predictive modeling of ultrashort-pulse laser ablation requires temperature-dependent material parameters derived from the electronic structure, namely the electronic thermal condu…
Effective Gilbert damping in the stochastic Landau-Lifshitz-Gilbert equation
Mexx. E. Y. Regout, Bertrand Dupé, Matthieu J. Verstraete
Quasi particle based (e.g. Boltzmann equation) studies of spin wave transport often assume that their scattering rates follow the simple form , with the Gilbert damping a…
Temperature-dependent Raman spectra of 2H-MoS2 from Machine Learning-driven statistical sampling
Samuel Longo, Aloïs Castellano, Matthieu J. Verstraete
Molybdenum sulfides are in the spotlight of materials science thanks to their interesting properties for applications in optoelectronics, nanocomposites, lubricants, and catalysis.…