Thermoelectric generators, capable of directly converting heat into electricity, hold great
promise for tackling the ever-increasing energy sustainability issue. The thermoelectric …

Atomic‐scale modeling and understanding of materials have made remarkable progress,
but they are still fundamentally limited by the large computational cost of explicit electronic …

The space of metastable materials offers promising new design opportunities for next-
generation technological materials, such as complex oxides, semiconductors …

Discovery of thermoelectric materials has long been realized by the Edisonian trial and error
approach. However, recent progress in theoretical calculations, including the ability to …

This perspective provides an experimentalist's view on materials discovery in multinary
materials systems—from nanoparticles over thin films to bulk—based on combinatorial thin …

We demonstrate the application of deep neural networks as a machine-learning tool for the
analysis of a large collection of crystallographic data contained in the crystal structure …

Chemists and material scientists have often focused on the properties of previously reported
compounds, but neglect numerous unreported but chemically plausible compounds that …

Nitride semiconductors are attractive because they can be environmentally benign,
comprised of abundant elements and possess favourable electronic properties. However …

Recent first-principles approaches to semiconductors are reviewed, with an emphasis on
theoretical insight into emerging materials and in silico exploration of as-yet-unreported …

Multivalent ternary nitride materials, which combine two metal cations with a nitrogen anion
in equal amounts and charge balanced stoichiometry, tend to have relatively simple …