High-throughput ab initio design of atomic interfaces using InterMatch.

ABSTRACT: Forming a hetero-interface is a materials-design strategy that can access an astronomically large phase space. However, the immense phase space necessitates a high-throughput approach for an optimal interface design. Here we introduce a high-throughput computational framework, InterMatch, for efficiently predicting charge transfer, strain, and superlattice structure of an interface by leveraging the databases of individual bulk materials. Specifically, the algorithm reads in the lattice vectors, density of states, and the stiffness tensors for each material in their isolated form from the Materials Project. From these bulk properties, InterMatch estimates the interfacial properties. We benchmark InterMatch predictions for the charge transfer against experimental measurements and supercell

SUBMITTER: Gerber E 

PROVIDER: S-EPMC10692083 | biostudies-literature | 2023 Dec

REPOSITORIES: biostudies-literature