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Role of point defects in spinel Mg chalcogenide conductors
Pieremanuele Canepa, Gopalakrishnan Sai Gautam, Danny Broberg +2
Close-packed chalcogenide spinels, such as MgScSe, MgInS and MgScS, show potential as solid electrolytes in Mg batteries, but are affected by non-negligible…
The electronic-structure origin of cation disorder in transition-metal oxides
Alexander Urban, Aziz Abdellahi, Stephen Dacek +2
Cation disorder is an important design criterion for technologically relevant transition-metal (TM) oxides, such as radiation-tolerant ceramics and Li-ion battery electrodes. In th…
Influence of inversion on Mg mobility and electrochemistry in spinels
Gopalakrishnan Sai Gautam, Pieremanuele Canepa, Alexander Urban +2
Magnesium oxide and sulfide spinels have recently attracted interest as cathode and electrolyte materials for energy-dense Mg batteries, but their observed electrochemical performa…
Efficient and Accurate Machine-Learning Interpolation of Atomic Energies in Compositions with Many Species
Nongnuch Artrith, Alexander Urban, Gerbrand Ceder
Machine-learning potentials (MLPs) for atomistic simulations are a promising alternative to conventional classical potentials. Current approaches rely on descriptors of the local a…