High-throughput data generation methods and machine learning (ML) algorithms have
given rise to a new era of computational materials science by learning the relations between …

Supercapacitors are considered a potential source of energy conversion systems due to
their advantages like high energy density, extensive cycle life, and quick charging and …

The cluster expansion (CE) method has seen continuous and increasing use in the study of
configuration-dependent properties of crystalline materials. The original development of the …

DFT+ U provides a convenient, cost-effective correction for the self-interaction error (SIE)
that arises when describing correlated electronic states using conventional approximate …

Suppressing unfavourable short-range ordering in disordered rock salt lithium-ion cathode
materials is seen as a key research goal on their route to commercialisation. In this study we …

Disordered rocksalt Li-excess (DRX) compounds are attractive new cathode materials for Li-
ion batteries as they contain resource-abundant metals and do not require the use of cobalt …

The growing research focus on multi-principal element materials—spanning a variety of
applications, such as electrochemical (Lun et al., 2020), structural (George et al., 2019) …

Modern battery materials can contain many elements with substantial site disorder, and their
configurational state has been shown to be critical for their performance. The intercalation …

In this study, a class of earth‐abundant, cation‐excess partially disordered spinel materials
which demonstrate superior rate performance as Li‐ion cathodes compared to disordered …

Lithium-rich oxide cathodes lose energy density during cycling due to atomic disordering
and nanoscale structural rearrangements, which are both challenging to characterize. Here …