δ-Bonding and Spin-Orbit Coupling Make SrAg4Sb2 a Topological Insulator.
Chemistry
; 30(17): e202303679, 2024 Mar 20.
Article
in En
| MEDLINE
| ID: mdl-38102976
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 4 d x y + 4 d x 2 - y 2 ${4d_{xy} + 4d_{x^2 - y^2 } }$ delta antibonding band forms a band inversion with the 5â
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.
Full text:
1
Collection:
01-internacional
Database:
MEDLINE
Language:
En
Journal:
Chemistry
Journal subject:
QUIMICA
Year:
2024
Document type:
Article
Affiliation country:
United States
Country of publication:
Germany