8 papers
Optimal transition states for polaron hopping transport without supercells
Vasilii Vasilchenko, Matteo Giantomassi, Samuel Poncé +1
Polaron formation localizes charge carriers and drives a crossover from band-like to hopping transport in materials. Hopping dynamics can be obtained from DFT supercell calculation…
Electron-phonon coupling in magnetic materials using the local spin density approximation
Á. A. Carrasco Álvarez, Ã. A. Carrasco Ãlvarez, M. Giantomassi +6
Magnetic materials are crucial for manipulating electron spin and magnetic fields, enabling applications in data storage, spintronics, charge transport, and energy conversion, whil…
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…
Variational first-principles approach to self-trapped polarons
Vasilii Vasilchenko, Matteo Giantomassi, Samuel Poncé +1
The behavior of charge carriers in polar materials is governed by electron-phonon interactions, which affect their mobilities via phonon scattering and may localize carriers into s…
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…
Machine Learning on Multiple Topological Materials Datasets
Yuqing He, Pierre-Paul De Breuck, Hongming Weng +2
A dataset of 35,608 materials with their topological properties is constructed by combining the density functional theory (DFT) results of Materiae and the Topological Materials Da…