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- Title
δ‐Bonding and Spin‐Orbit Coupling Make SrAg<sub>4</sub>Sb<sub>2</sub> a Topological Insulator.
- Authors
Morgan, H. W. T.; Laderer, W. T.; Alexandrova, A. N.
- Abstract
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 ${4d_{xy} + 4d_{x^2 - y^2 } }$ 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.
- Subjects
TOPOLOGICAL insulators; SPIN-orbit interactions; CRYSTAL lattices; TRANSITION metals; AB-initio calculations
- Publication
Chemistry - A European Journal, 2024, Vol 30, Issue 17, p1
- ISSN
0947-6539
- Publication type
Article
- DOI
10.1002/chem.202303679