The electronic structure and topological properties of the AIIMg2Bi2 (AII = Mg,Ca,Sr,Ba) compounds are theoretically studied with the use of exact exchange. It is found that the Mg3Bi2 compound in… Click to show full abstract
The electronic structure and topological properties of the AIIMg2Bi2 (AII = Mg,Ca,Sr,Ba) compounds are theoretically studied with the use of exact exchange. It is found that the Mg3Bi2 compound in the equilibrium state is a semimetal, whereas three other compounds are semiconductors with a direct fundamental band gap. It is predicted that the uniaxial deformation of three-component compounds results in transitions to topologically nontrivial phases: topological insulator and topological and Dirac semimetals. Owing to such a rich variety of topologically nontrivial phases, these compounds may be of interest for further theoretical and experimental studies.
               
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