33 citations · 33 across the 1 of their papers we have counts for
4 papers · 1 filter
OPTIMADE, an API for exchanging materials data
Casper W. Andersen, Rickard Armiento, Evgeny Blokhin +53
The Open Databases Integration for Materials Design (OPTIMADE) consortium has designed a universal application programming interface (API) to make materials databases accessible an…
Computational Investigation of Copper Phosphides as Conversion Anodes for Lithium-Ion Batteries
Angela F. Harper, Matthew L. Evans, Andrew J. Morris
Using first principles structure searching with density-functional theory (DFT) we identify a novel phase of CuP and two low-lying metastable structures, an $I\bar…
Cation Disorder and Lithium Insertion Mechanism of Wadsley--Roth Crystallographic Shear Phases
Can P. Koçer, Kent J. Griffith, Clare P. Grey +1
Wadsley--Roth crystallographic shear phases form a family of compounds that have attracted attention due to their excellent performance as lithium-ion battery electrodes. The compl…
First-Principles Study of Localised and Delocalised Electronic States in Crystallographic Shear Phases of Niobium Oxide
Can P. Koçer, Kent J. Griffith, Clare P. Grey +1
Crystallographic shear phases of niobium oxide form an interesting family of compounds that have received attention both for their unusual electronic and magnetic properties, as we…