The role of delocalized chemical bonding in square-net-based topological semimetals

Principles that predict reactions or properties of materials define the discipline of chemistry. In this work we derive chemical rules, based on atomic distances and chemical bond character, which predict topological materials in compounds that feature the structural motif of a square-net. Using the...

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Bibliographic Details
Published in:arXiv.org 2020-02
Main Authors: Klemenz, Sebastian, Hay, Aurland K, Teicher, Samuel M L, Topp, Andreas, Cano, Jennifer, Schoop, Leslie M
Format: Article
Language:English
Subjects:
Chemical bonds
Chemical reactions
Density functional theory
Material properties
Metalloids
Organic chemistry
Solid solutions
Topology
Online Access:Get full text
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Summary:Principles that predict reactions or properties of materials define the discipline of chemistry. In this work we derive chemical rules, based on atomic distances and chemical bond character, which predict topological materials in compounds that feature the structural motif of a square-net. Using these rules we identify over 300 potential new topological materials. We show that simple chemical heuristics can be a powerful tool to characterize topological matter. In contrast to previous database-driven materials categorization our approach allows us to identify candidates that are alloys, solid-solutions, or compounds with statistical vacancies. While previous material searches relied on density functional theory, our approach is not limited by this method and could also be used to discover magnetic and statistically-disordered topological semimetals.
ISSN:2331-8422
DOI:10.48550/arxiv.2002.04611