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Intrinsic switching leads to oxygen diffusion and breakdown in hafnia ferroelectrics
Xabier Diaz de Cerio, Iñigo Robredo-Magro, Jorge Íñiguez-González
Conventional ferroelectrics exhibit well-defined polarization states linked through electric switching. In fluorite-structured ferroelectrics like hafnia, though, switching and oxy…
Effective dynamic constants for nonequilibrium third-principles simulations
Mauro Pulzone, Iñigo Robredo-Magro, Jorge Íñiguez-González
Computational studies of the thermodynamic properties of materials at the mesoscopic and macroscopic scales -- involving lengths and times of at least m and s, respectively -…
Minimalist machine-learned interatomic potentials can predict complex structural behaviors accurately
Iñigo Robredo-Magro, Binayak Mukherjee, Hugo Aramberri +1
The past decade has witnessed a spectacular development of machine-learned interatomic potentials (MLIPs), to the extent that they are already the approach of choice for most atomi…