Effect of deformation on the electronic structure and topological properties of the AIIMg2Bi2 (AII = Mg,Ca,Sr,Ba) compounds


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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Correspondence to E. K. Petrov.

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Original Russian Text © E.K. Petrov, I.V. Silkin, Yu.M. Koroteev, E.V. Chulkov, 2017, published in Pis’ma v Zhurnal Eksperimental’noi i Teoreticheskoi Fiziki, 2017, Vol. 105, No. 8, pp. 491–496.

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Petrov, E.K., Silkin, I.V., Koroteev, Y.M. et al. Effect of deformation on the electronic structure and topological properties of the AIIMg2Bi2 (AII = Mg,Ca,Sr,Ba) compounds. Jetp Lett. 105, 502–507 (2017). https://doi.org/10.1134/S0021364017080124

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