406 citations · 855 across the 14 of their papers we have counts for
14 papers
Unraveling the Crystallization Kinetics of the GeSbTe Phase Change Compound with a Machine-Learned Interatomic Potential
Omar Abou El Kheir, Luigi Bonati, Michele Parrinello +1
The phase change compound GeSbTe (GST225) is exploited in advanced non-volatile electronic memories and in neuromorphic devices which both rely on a fast and reversible…
NJOY+NCrystal: an open-source tool for creating thermal neutron scattering libraries
Kemal Ramic, Jose Ignacio Marquez Damian, Thomas Kittelmann +5
In this work we present NJOY+NCrystal, a tool to generate thermal neutron scattering libraries with support for coherent and incoherent elastic components for crystalline solid mat…
THz Surface Modes and Electron-Phonon Coupling in BiSe(111)
Adrian Ruckhofer, Davide Campi, Martin Bremholm +5
We present a combined experimental and theoretical study of the surface vibrational modes of the topological insulator (TI) BiSe with particular emphasis on the low-energy…
Inverse simulated annealing: Improvements and application to amorphous InSb
Jan H. Los, Silvia Gabardi, Marco Bernasconi +1
An improved inverse simulated annealing method is presented to determine the structure of complex disordered systems from first principles in agreement with available experimental…
Nuclear quantum effects in ab initio dynamics: theory and experiments for lithium imide
Michele Ceriotti, Giacomo Miceli, Antonino Pietropaolo +5
Owing to their small mass, hydrogen atoms exhibit strong quantum behavior even at room temperature. Including these effects in first principles calculations is challenging, because…
Static disorder and structural correlations in the low temperature phase of lithium imide
Giacomo Miceli, Michele Ceriotti, Marco Bernasconi +1
Based on ab-initio molecular dynamics simulations, we investigate the low temperature crystal structure of Li2NH which in spite of its great interest as H-storage material is still…