4 papers
-Quantum Effects or Theoretical Artifacts? A Computational Reanalysis of Hydrogen's High-Pressure Phase Stability and Properties
Stefano Racioppi, Eva Zurek
Experimental and theoretical studies of the high-pressure phases of hydrogen are highly sensitive to methodological choices. We compare the cold phase diagram of hydrogen calculate…
Novel Transformations of PbTiO3 with Pressure and Temperature
Husam Farraj, Stefano Racioppi, Gaston Garbarino +8
We investigated the behavior of lead titanate (PbTiO3) up to 100 GPa, both at room temperature and upon laser heating, using synchrotron X ray diffraction combined with density fun…
Metastability and high-Tc superconductivity in A15-type ternary hydride YSbH6 at moderate pressure
Maélie Caussé, Kieran Bozier, Peter I. C. Cooke +2
The discovery of high-temperature superconductors remains a central challenge in materials science. Hydrogen-rich compounds are among the most promising candidates, as they can exh…
Using Topology to Predict Electrides in the Solid State
Stefano Racioppi, Eva Zurek
Electrides are characterized by electron density highly localized in interstitial sites, which do not coincide with the interatomic contacts. The rigorous quantum mechanical defini…