The Role of Delocalized Chemical Bonding in Square-Net-Based Topological Semimetals

Sebastian Klemenz, Aurland K. Hay, Samuel M.L. Teicher, Andreas Topp, Jennifer Cano, Leslie M. Schoop

Research output: Contribution to journalArticlepeer-review

53 Scopus citations


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.

Original languageEnglish (US)
Pages (from-to)6350-6359
Number of pages10
JournalJournal of the American Chemical Society
Issue number13
StatePublished - Apr 1 2020

All Science Journal Classification (ASJC) codes

  • General Chemistry
  • Biochemistry
  • Catalysis
  • Colloid and Surface Chemistry


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