Structure prediction drives materials discovery
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 …
reliable quantum-mechanical approaches to crystal structure prediction. The properties of a …
[HTML][HTML] A perspective on conventional high-temperature superconductors at high pressure: Methods and materials
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 …
revolutionized the field of condensed matter physics providing the first glimpse to the …
[HTML][HTML] Discovery of TaFeSb-based half-Heuslers with high thermoelectric performance
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 …
approach. However, recent progress in theoretical calculations, including the ability to …
Materials discovery at high pressures
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 …
of materials, because it reduces interatomic distances and profoundly modifies electronic …
Predicting the thermodynamic stability of solids combining density functional theory and machine learning
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 …
thermodynamic stability of solids. We start by constructing a data set that comprises density …
MAGUS: machine learning and graph theory assisted universal structure searcher
Crystal structure predictions based on first-principles calculations have gained great
success in materials science and solid state physics. However, the remaining challenges …
success in materials science and solid state physics. However, the remaining challenges …
Stability and electronic properties of new inorganic perovskites from high-throughput ab initio calculations
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 …
extensive study of possible ABX3 perovskites, where X is a non-metal and A and B span a …
Simple and accurate model of fracture toughness of solids
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 …
experimental methods to measure the fracture toughness of materials, its understanding and …
Elastic stability criteria of seven crystal systems and their application under pressure: Taking carbon as an example
J Gao, QJ Liu, B Tang - Journal of Applied Physics, 2023 - pubs.aip.org
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 …
Smirnov have reported the applicable criteria under isotropic pressure and given the …
The XtalOpt evolutionary algorithm for crystal structure prediction
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 …
number of recent remarkable success stories. Herein, we briefly outline the methods that …