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 …

Two hydrogen-rich materials, H 3 S and LaH 10, synthesized at megabar pressures, have
revolutionized the field of condensed matter physics providing the first glimpse to the …

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 …

Pressure is a fundamental thermodynamic variable that can be used to control the properties
of materials, because it reduces interatomic distances and profoundly modifies electronic …

We perform a large scale benchmark of machine learning methods for the prediction of the
thermodynamic stability of solids. We start by constructing a data set that comprises density …

Crystal structure predictions based on first-principles calculations have gained great
success in materials science and solid state physics. However, the remaining challenges …

Using a high-throughput approach based on density functional theory, we perform an
extensive study of possible ABX3 perovskites, where X is a non-metal and A and B span a …

Fracture toughness KIC plays an important role in materials design. Along with numerous
experimental methods to measure the fracture toughness of materials, its understanding and …

Elastic stability criteria are widely employed to prove the being of the lattice. Sin'ko and
Smirnov have reported the applicable criteria under isotropic pressure and given the …

Significant progress has been made in the field of a priori crystal structure prediction, with a
number of recent remarkable success stories. Herein, we briefly outline the methods that …