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.…
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…
Coupling between ferroelectric distortions and excitonic properties in PbTiO
Pietro Pacchioni, Lorenzo Varrassi, Cesare Franchini
PbTiO is a ferroelectric perovskite semiconductor with favourable electronic and optical properties, making it suitable for a wide range of applications, including photo-cataly…
Metastable Multi-centered Polarons in BiVO
Seyeon Park, Yajing Zhang, Michele Reticcioli +2
Polarons, quasiparticles formed through interactions between lattice and charge carriers (electrons and holes), strongly influence the electronic and optical properties of function…
Temperature dependent ferroelectricity in strained KTaO3 with machine learned force field
Yu Zhu, Luigi Ranalli, Taikang Chen +2
Ferroelectric materials are a class of dielectrics that exhibit spontaneous polarization which can be reversed under an external electric field. The emergence of ferroelectric orde…
AMaRaNTA: Automated First-Principles Exchange Parameters In 2D Magnets
Federico Orlando, Andrea Droghetti, Lorenzo Varrassi +7
Two-dimensional (2D) magnets host a wide range of exotic magnetic textures, whose low-energy excitations and finite-temperature properties are typically described by effective spin…
Automatic determination of quasicrystalline patterns from microscopy images
Tano Kim Kender, Marco Corrias, Cesare Franchini
Quasicrystals are aperiodically ordered solids that exhibit long-range order without translational periodicity, bridging the gap between crystalline and amorphous materials. Due to…
Coupling between small polarons and ferroelectricity in BaTiO3
Darin Joseph, Cesare Franchini
In this study, we investigate the formation of electron and hole small polarons in the prototypical ferroelectric material BaTiO3, with a focus on their interaction with ferroelect…
Exploring Noncollinear Magnetic Energy Landscapes with Bayesian Optimization
Jakob Baumsteiger, Lorenzo Celiberti, Patrick Rinke +2
The investigation of magnetic energy landscapes and the search for ground states of magnetic materials using ab initio methods like density functional theory (DFT) is a challenging…
First-principles theory of nonlinear long-range electron-phonon interaction
Matthew Houtput, Luigi Ranalli, Carla Verdi +4
Describing electron-phonon interactions in a solid requires knowledge of the electron-phonon matrix elements in the Hamiltonian. State-of-the-art first-principles calculations for…
First-principles theory of nonlinear long-range electron-phonon interaction
Matthew Houtput, Luigi Ranalli, Carla Verdi +4
Electron-phonon interactions in solids are crucial for understanding many interesting phenomena, such as conventional superconductivity, temperature-dependent band-gap renormalizat…
Machine Learning Small Polaron Dynamics
Viktor C. Birschitzky, Luca Leoni, Michele Reticcioli +1
Polarons are crucial for charge transport in semiconductors, significantly impacting material properties and device performance. The dynamics of small polarons can be investigated…
Electron Mobilities in SrTiO and KTaO: Role of Phonon Anharmonicity, Mass Renormalization and Disorder
Luigi Ranalli, Carla Verdi, Marios Zacharias +3
Accurately predicting carrier mobility in strongly anharmonic solids necessitates a precise characterization of lattice dyndamics as a function of temperature. We achieve consisten…
Hydrogen Diffusion in Magnesium Using Machine Learning Potentials: a comparative study
Andrea Angeletti, Luca Leoni, Dario Massa +3
Understanding and accurately predicting hydrogen diffusion in materials is challenging due to the complex interactions between hydrogen defects and the crystal lattice. These inter…