4 papers
Effective dynamic constants for nonequilibrium third-principles simulations
Mauro Pulzone, Iñigo Robredo-Magro, Jorge Ãñiguez-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…
A family tree for hafnia
Nicolaie Cernov, Jorge Ãñiguez-González, Hugo Aramberri
Several candidate reference phases have been proposed to discuss phase transitions and ferroelectricity in hafnia in recent years. Although these proposals comply with crystallogra…
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…
Chiral soft mode transition driven by strain in ferroelectric bubble domains
Urmimala Dey, Natalya S. Fedorova, Jorge Ãñiguez-González +1
Chirality in solids is attracting growing attention as a potential ferroic order, yet virtually no paradigmatic example of a soft-mode achiral-to-chiral phase transition has been f…