Ontology highlight
ABSTRACT:
SUBMITTER: Sun L
PROVIDER: S-EPMC7864966 | biostudies-literature | 2021 Feb
REPOSITORIES: biostudies-literature
Nature communications 20210205 1
A major issue that prevents a full understanding of heterogeneous materials is the lack of systematic first-principles methods to consistently predict energetics and electronic properties of reconstructed interfaces. In this work we address this problem with an efficient and accurate computational scheme. We extend the minima-hopping method implementing constraints crafted for two-dimensional atomic relaxation and enabling variations of the atomic density close to the interface. A combination of ...[more]