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cond-mat.mtrl-sci2009★ 226 cited
Anisotropy of Earth's D" layer and stacking faults in the MgSiO3 post-perovskite phase
A. R. Oganov, R. Martonak, A. Laio +2
The post-perovskite phase of (Mg,Fe)SiO3 is believed to be the main mineral phase of the Earth's lowermost mantle (the D" layer). Its properties explain numerous geophysical observ…
cond-mat.mtrl-sci2004★ 1 cited
Simulation of structural phase transitions by metadynamics
R. Martonak, A. Laio, M. Bernasconi +3
We describe here in detail the recently introduced methodology for simulation of structural transitions in crystals. The applications of the new scheme are illustrated on various k…
cond-mat.mtrl-sci2002★ 893 cited
Predicting crystal structures: the Parrinello-Rahman method revisited
R. Martonak, A. Laio, M. Parrinello
By suitably adapting a recent approach [A. Laio and M. Parrinello, PNAS, 99, 12562 (2002)] we develop a powerful molecular dynamics method for the study of pressure-induced structu…