151 citations · 319 across the 6 of their papers we have counts for
10 papers · 1 filter
Temperature-dependent anharmonic phonons in quantum paraelectric KTaO by first principles and machine-learned force fields
Luigi Ranalli, Carla Verdi, Lorenzo Monacelli +3
Understanding collective phenomena in quantum materials from first principles is a promising route toward engineering materials properties on demand and designing new functionaliti…
Many-body Green's function approaches to the doped Fröhlich solid: Exact solutions and anomalous mass enhancement
Nikolaus Kandolf, Carla Verdi, Feliciano Giustino
In polar semiconductors and insulators, the Fröhlich interaction between electrons and long-wavelength longitudinal optical phonons induces a many-body renormalization of the carri…
Thermal transport and phase transitions of zirconia by on-the-fly machine-learned interatomic potentials
Carla Verdi, Ferenc Karsai, Peitao Liu +2
Machine-learned interatomic potentials enable realistic finite temperature calculations of complex materials properties with first-principles accuracy. It is not yet clear, however…
- phase transition of zirconium predicted by on-the-fly machine-learned force field
Peitao Liu, Carla Verdi, Ferenc Karsai +1
The accurate prediction of solid-solid structural phase transitions at finite temperature is a challenging task, since the dynamics is so slow that direct simulations of the phase…
Electron-polaron dichotomy of charge carriers in perovskite oxides
Marius-Adrian Husanu, Lorenzo Vistoli, Carla Verdi +10
Many transition metal oxides (TMOs) are Mott insulators due to strong Coulomb repulsion between electrons, and exhibit metal-insulator transitions (MITs) whose mechanisms are not a…
Ab initio theory of polarons: formalism and applications
Weng Hong Sio, Carla Verdi, Samuel Ponce +1
We develop a theoretical and computational framework to study polarons in semiconductors and insulators from first principles. Our approach provides the formation energy, excitatio…