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Quantum Hydrogen-Bond Symmetrization and High-Temperature Superconductivity in Hydrogen Sulfide
Ion Errea, Matteo Calandra, Chris J. Pickard +7
Hydrogen compounds are peculiar as the quantum nature of the proton can crucially affect their structural and physical properties. A remarkable example are the high-pressure phases…
study of phosphorus anodes for lithium and sodium-ion batteries
Martin Mayo, Kent J. Griffith, Chris J. Pickard +1
Phosphorus has received recent attention in the context of high-capacity and high-rate anodes for lithium and sodium-ion batteries. Here, we present a first principles structure pr…
High-pressure Phase Stability and Superconductivity of Pnictogen Hydrides and Chemical Trends for Compressed Hydrides
Yuhao Fu, Xiangpo Du, Lijun Zhang +7
Binary hydrides formed by the pnictogens of phosphorus, arsenic and antimony are studied at high pressures using first principles methods. Stable structures are predicted and their…
Dissociation products and structures of solid H2S at strong compression
Yinwei Li, Lin Wang, Hanyu Liu +11
Hydrogen sulfides have recently received a great deal of interest due to the record high superconducting temperatures of up to 203 K observed on strong compression of dihydrogen su…
Computational searches for iron oxides at high pressures
Gihan L. Weerasinghe, R. J. Needs, Chris J. Pickard
We have used density-functional-theory methods and the ab initio random structure searching (AIRSS) approach to predict stable structures and stoichiometries of mixtures of iron an…
2D ice from first principles: structures and phase transitions
Ji Chen, Georg Schusteritsch, Chris J. Pickard +2
Despite relevance to disparate areas such as cloud microphysics and tribology, major gaps in the understanding of the structures and phase transitions of low-dimensional water ice…