19 papers
Extending the Feynman variational principle and analytical methods to lattice polarons
S. N. Klimin, J. Tempere, M. Houtput +6
We develop and compare several analytical approximations for the ground state and zero-temperature polaron dispersion in finite-width, nonparabolic conduction bands. The main focus…
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 on the carrier mobility of anharmonic halide perovskites
Matthew Houtput, Ingvar Zappacosta, Serghei Klimin +3
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…