Direct insight into the structure-property relation of interfaces from constrained crystal structure prediction

Sun L, Marques MAL, Botti S (2021)

Publication Type: Journal article

Publication year: 2021

Journal

Nature Communications Nature Publishing Group: Nature Communications

Book Volume: 12

Article Number: 811

Journal Issue: 1

DOI: 10.1038/s41467-020-20855-0

Abstract

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 density-functional and accurate density-functional tight-binding calculations supply energy and forces to structure prediction. We demonstrate the power of this method by applying it to extract structure-property relations for a large and varied family of symmetric and asymmetric tilt boundaries in polycrystalline silicon. We find a rich polymorphism in the interface reconstructions, with recurring bonding patterns that we classify in increasing energetic order. Finally, a clear relation between bonding patterns and electrically active grain boundary states is unveiled and discussed.

Involved external institutions

Friedrich-Schiller-Universität Jena DE Germany (DE) Martin-Luther-Universität Halle-Wittenberg (MLU) DE Germany (DE)

How to cite

APA:

Sun, L., Marques, M.A.L., & Botti, S. (2021). Direct insight into the structure-property relation of interfaces from constrained crystal structure prediction. Nature Communications, 12(1). https://doi.org/10.1038/s41467-020-20855-0

MLA:

Sun, Lin, Miguel A. L. Marques, and Silvana Botti. "Direct insight into the structure-property relation of interfaces from constrained crystal structure prediction." Nature Communications 12.1 (2021).

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