Abstract
Using relativistic spin-polarized density functional theory calculations we investigate magnetism, electronic structure and topology of the ternary thallium gadolinium dichalcogenides TlGdZ2 (Z= Se and Te) as well as superlattices on their basis. We find TlGdZ2 to have an antiferromagnetic exchange coupling both within and between the Gd layers, which leads to frustration and a complex magnetic structure. The electronic structure calculations reveal both TlGdSe2 and TlGdTe2 to be topologically trivial semiconductors. However, as we show further, a three-dimensional (3D) magnetic topological insulator (TI) state can potentially be achieved by constructing superlattices of the TlGdZ2/(TlBiZ2)n type, in which structural units of TlGdZ2 are alternated with those of the isomorphic TlBiZ2 compounds, known to be non-magnetic 3D TIs. Our results suggest a new approach for achieving 3D magnetic TI phases in such superlattices which is applicable to a large family of thallium rare-earth dichalcogenides and is expected to yield a fertile and tunable playground for exotic topological physics.
Funder
Spanish Ministerio de Ciencia e Innovación
University of the Basque Country
The Ministry of Education and Science of the Russian Federation
Saint Petersburg State University
ISPMS SB RAS
Subject
General Materials Science,General Chemical Engineering
Cited by
1 articles.
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