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From chemRxiv
UC Los Angeles

δ-bonding and spin-orbit coupling make SrAg4Sb2 a topological insulator

Bonding 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 4dxy + 4dx2−y2 delta antibonding band forms a band inversion with the 5s 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.
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Published on November 20, 2023
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