544 citations · 732 across the 11 of their papers we have counts for
11 papers
Phonon-Mediated Thermal Transport in Nanocrystalline Silicon Using Machine-Learning Interatomic Potentials
Houssem Rezgui, Catalina Coll Benejam, Clivia M. Sotomayor Torres +1
Understanding phonon-mediated heat transport in structurally complex materials remains a central challenge for next-generation electronic and nanomechanical devices, where grain bo…
Dynamic control of octahedral rotation in perovskites by defect engineering
Jiahui Jia, Xu He, Arsalan Akhtar +2
Engineering oxygen octahedra rotation patterns in perovskites is a powerful route to design functional materials. Here we propose a strategy that exploits point defects tha…
Competition between Ta-Ta and Te-Te bonding leading to the commensurate charge density wave in TaTe4
Bogdan Guster, Miguel Pruneda, Pablo Ordejón +1
The origin of the charge density wave in TaTe is discussed on the basis of a first-principles DFT analysis of the Fermi surface, electron-hole response function, phonon band st…
The elphbolt ab initio solver for the coupled electron-phonon Boltzmann transport equations
Nakib H. Protik, Chunhua Li, Miguel Pruneda +2
elphbolt is a modern Fortran (2018 standard) code for efficiently solving the coupled electron-phonon Boltzmann transport equations from first principles. Using results from densit…
Electron-hole response function of transition metal trichalcogenides NbSe and monoclinic-TaS
Bogdan Guster, Miguel Pruneda, Pablo Ordejón +2
NbSe and monoclinic-TaS (-TaS) are quasi-1D metals containing three different types of chains and undergoing two different charge density wave (CDW) Peierls transiti…
Metallic Diluted Dimerization in VO2 Tweeds
Felip Sandiumenge, Laura Rodriguez, Miguel Pruneda +3
The observation of electronic phase separation textures in vanadium dioxide (VO2), a prototypical electron-correlated oxide, has recently added new perspectives on the long standin…