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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,…
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Keywords:
density functional;
structures abx3;
stable structures;
abx3 compounds ... See more keywords