28 citations · 47 across the 16 of their papers we have counts for
17 papers
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.…
Electron-phonon coupling in magnetic materials using the local spin density approximation
Á. A. Carrasco Álvarez, M. Giantomassi, J. Lihm +4
Magnetic materials are crucial for manipulating electron spin and magnetic fields, enabling applications in data storage, spintronics, charge transport, and energy conversion, whil…
Spectroscopy and transport of nonpolarons in silicon and germanium: the influence of doping and temperature
Raveena Gupta, Joao Abreu, Matthieu J. Verstraete
We perform a first-principles investigation of electron-phonon interactions in silicon and germanium, uncovering distinct non-polaronic spectral and transport fingerprints in these…
Abinit 2025: New Capabilities for the Predictive Modeling of Solids and Nanomaterials
Matthieu J. Verstraete, Joao Abreu, Guillaume E. Allemand +71
Abinit is a widely used scientific software package implementing density functional theory and many related functionalities for excited states and response properties. This paper p…
Thermal Conductivity Of Monolayer Hexagonal Boron Nitride: Four-Phonon Scattering And Quantum Sampling Effects
José Pedro Alvarinhas Batista, Matthieu J. Verstraete, Aloïs Castellano
Monolayer hexagonal boron nitride is a prototypical planar 2-dimensional system material and has been the subject of many investigations of its exceptional vibrational, spectroscop…
First-principles calculations of transport coefficients in Weyl semimetal TaAs
Guillaume E. Allemand, Matteo Giantomassi, Matthieu J. Verstraete
We study charge and heat transport from first-principles in the topological Weyl semimetal TaAs. Electron-phonon coupling matrix elements are calculated using density functional pe…
Fluctuation-dissipation and virtual processes in interacting phonon systems
Aloïs Castellano, J. P. Alvarinhas Batista, Matthieu J. Verstraete
Phonon-phonon interactions are fundamental to understanding a wide range of material properties, including thermal transport and vibrational spectra. In conventional perturbative a…
Roadmap on Quantum Magnetic Materials
Antonija Grubišić-Čabo, Marcos H. D. Guimarães, Dmytro Afanasiev +36
Fundamental research on two-dimensional (2D) magnetic systems based on van der Waals materials has been gaining traction rapidly since their recent discovery. With the increase of…
Mode-coupling formulation of heat transport in anharmonic materials
Aloïs Castellano, J. P. Alvarinhas Batista, Olle Hellman +1
The temperature-dependent phonons are a generalization of interatomic force constants varying in T, which as found widespread use in computing the thermal transport of materials. A…
Electron-mediated anharmonicity and its role in the Raman spectrum of graphene
Nina Girotto Erhardt, Aloïs Castellano, J. P. Alvarinhas Batista +4
The Raman active G mode in graphene exhibits strong coupling to electrons, yet the comprehensive treatment of this interaction in the calculation of its temperature-dependent Raman…
Impact of spin-entropy on the thermoelectric properties of a 2D magnet
Alessandra Canetta, Serhii Volosheniuk, Sayooj Satheesh +11
Heat-to-charge conversion efficiency of thermoelectric materials is closely linked to the entropy per charge carrier. Thus, magnetic materials are promising building blocks for hig…