193 citations · 221 across the 20 of their papers we have counts for
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First-principles theory of phonon renormalization from nonlinear electron-phonon interactions
Florian Kluibenschedl, Matthew Houtput, Jacques Tempere +3
Electron-phonon interactions renormalize phonon frequencies and lifetimes and are central to the dynamical properties of solids. While these effects are usually described within li…
Machine-learned dynamics of surface polarons at reduced oxide surfaces
Luca Leoni, Cesare Franchini
Reducible oxides exhibit a rich interplay of electronic, structural, and chemical properties that underpins applications in catalysis, photovoltaics, batteries, and energy storage.…
Machine Learning the order-disorder Jahn-Teller transition in LaMnO
Lorenzo Celiberti, Alexander Ehrentraut, Luca Leoni +1
We investigate the Jahn-Teller structural phase transition in LaMnO at K using molecular dynamics simulations based on machine-learning force fields trained…
Polaron-mediated anisotropic exchange in 2D magnets
Johanna P. Carbone, Jakob Baumsteiger, Cesare Franchini
Two-dimensional (2D) magnets offer a rich platform for exploring emergent spin phenomena due to their unique and diverse magnetic properties. Beyond intrinsic magnetism, external m…
Importance of nonlinear long-range electron-phonon interaction for the carrier mobility of anharmonic halide perovskites
Matthew Houtput, Ingvar Zappacosta, William Wenborn +4
The interaction between the electrons and the lattice vibrations in a solid is responsible for various important effects, such as formation of polarons, temperature dependent bandg…
CO on a Rh/Fe3O4 single-atom catalyst: high-resolution infrared spectroscopy and near-ambient-pressure scanning tunnelling microscopy
Nail El Hocine Barama, Chunlei Wang, Panukorn Sombut +14
Infrared reflection absorption spectroscopy (IRAS) offers a powerful route to bridging the materials and pressure gaps between surface science and powder catalysis. Using a newly d…
Hydrogen Activation via Dihydride Formation on a Rh1/Fe3O4(001) Single-Atom Catalyst
Chunlei Wang, Panukorn Sombut, Lena Puntscher +10
Hydrogen activation is a key elementary step in catalytic hydrogenation. In heterogeneous catalysis, it usually proceeds through dissociative adsorption on metal nanoparticles foll…