5 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…
Roadmap for warm dense matter physics
Jan Vorberger, Frank Graziani, David Riley +71
This roadmap presents the state-of-the-art, current challenges and near future developments anticipated in the thriving field of warm dense matter physics. Originating from strongl…
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…
XtalOpt Version 14: Variable-Composition Crystal Structure Search for Functional Materials Through Pareto Optimization
Samad Hajinazar, Eva Zurek
Version 14 of XtalOpt, an evolutionary multi-objective global optimization algorithm for crystal structure prediction, is now available for download from its official website https…
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…