193 citations · 221 across the 20 of their papers we have counts for
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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…
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…
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…