C. Franchini

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.…

cond-mat.stat-mech2026

Machine Learning the order-disorder Jahn-Teller transition in LaMnO $_{3}$

Lorenzo Celiberti, Alexander Ehrentraut, Luca Leoni +1

We investigate the Jahn-Teller structural phase transition in LaMnO $_{3}$ at $T_{J T} ≃ 750$ 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…

Coupling between ferroelectric distortions and excitonic properties in PbTiO $_{3}$

Pietro Pacchioni, Lorenzo Varrassi, Cesare Franchini

PbTiO $_{3}$ 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 $_{4}$

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…

cond-mat.mtrl-sci2025★ 1 cited

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…

eess.IV2025

Total Variation-Based Image Decomposition and Denoising for Microscopy Images

Marco Corrias, Giada Franceschi, Michele Riva +5

Experimentally acquired microscopy images are unavoidably affected by the presence of noise and other unwanted signals, which degrade their quality and might hide relevant features…

cond-mat.mtrl-sci2025★ 1 cited

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…

cond-mat.mtrl-sci2024★ 1 cited

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…

cond-mat.mes-hall2024

Electron-beam-induced adatom-vacancy-complexes in mono- and bilayer phosphorene

Carsten Speckmann, Andrea Angeletti, Lukáš Kývala +7

Phosphorene, a puckered two-dimensional allotrope of phosphorus, has sparked considerable interest in recent years due to its potential especially for optoelectronic applications w…

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…