Affiliation:
1. University of California, Los Angeles Department of Chemistry and Biochemistry 607 Charles E Young Drive East Los Angeles CA 90034 USA
Abstract
AbstractBonding interactions and spin‐orbit coupling in the topological insulator SrAg4Sb2 are investigated using DFT with orbital projection analysis. Ag−Ag delta bonding is a key ingredient in the topological insulating state because the
delta antibonding band forms a band inversion with the 5 s sigma bonding band. Spin‐orbit coupling is required to lift d orbital degeneracies and lower the antibonding band enough to create the band inversion. These bonding effects are enabled by a longer‐than‐covalent Ag−Ag distance in the crystal lattice, which might be a structural characteristic of other transition metal based topological insulators. A simplified model of the topological bands is constructed to capture the essence of the topological insulating state in a way that may be engineered in other materials.
Subject
General Chemistry,Catalysis,Organic Chemistry
Cited by
2 articles.
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