An approach based on random sampling and density functional theory to identify highly stable structures of ABX3 compounds
Sign Up to like & getrecommendations! Published in 2021 at "Computational Materials Science"
DOI: 10.1016/j.commatsci.2021.110304
Abstract: Abstract First-principle screening of the vast material space is one of the recently growing approaches to discover novel materials. However, without some sort of prior knowledge of materials’ structures, this can be computationally very expensive,… read more here.
Keywords: density functional; structures abx3; stable structures; abx3 compounds ... See more keywords