Nature of electronic topological transition and superconductivity in bismuth under high pressure from ab initio random structure searching
Sign Up to like & getrecommendations! Published in 2021 at "Computational Materials Science"
DOI: 10.1016/j.commatsci.2021.110806
Abstract: Abstract We have predicted the hexagonal close-packed (hcp) structure of bismuth (Bi) using ab initio random structure searching (AIRSS) at extreme conditions. The calculation, which included spin–orbit coupling, shows that the hcp structure is thermodynamically… read more here.
Keywords: initio random; high pressure; structure searching; random structure ... See more keywords
Mapping the Structure of Oxygen-Doped Wurtzite Aluminum Nitride Coatings from Ab Initio Random Structure Search and Experiments.
Sign Up to like & getrecommendations! Published in 2021 at "ACS applied materials & interfaces"
DOI: 10.1021/acsami.0c19270
Abstract: Machine learning is changing how we design and interpret experiments in materials science. In this work, we show how unsupervised learning, combined with ab initio random structure searching, improves our understanding of structural metastability in… read more here.
Keywords: oxygen; initio random; random structure; mapping structure ... See more keywords