Semiconductors with multiple anions currently provide a new materials platform from which
improved functionality emerges, posing new challenges and opportunities in material …

Scanning transmission electron microscopy (STEM) has emerged as a uniquely powerful
tool for structural and functional imaging of materials on the atomic level. Driven by …

The accuracy and efficiency of electronic-structure methods to understand, predict and
design the properties of materials has driven a new paradigm in research. Simulations can …

Progress in the discovery of new materials has been accelerated by the development of
reliable quantum-mechanical approaches to crystal structure prediction. The properties of a …

During the last century, inorganic oxide compounds laid foundations for materials synthesis,
characterization, and technology translation by adding new functions into devices previously …

High-entropy alloys (HEAs) have been receiving intensive attention due to their unusual
properties that largely depend on the selection among three phases: solid solution (SS) …

Abstract The Materials Genome Initiative (MGI) advanced a new paradigm for materials
discovery and design, namely that the pace of new materials deployment could be …

The lack of reliable methods for identifying descriptors—the sets of parameters capturing the
underlying mechanisms of a material's property—is one of the key factors hindering efficient …

Abstract The Open Quantum Materials Database (OQMD) is a high-throughput database
currently consisting of nearly 300,000 density functional theory (DFT) total energy …

In the search for new functional materials, quantum mechanics is an exciting starting point.
The fundamental laws that govern the behaviour of electrons have the possibility, at the …