Effect of Deformation on the Electronic Structure and Topological Properties of the A(II)Mg(2)Bi(2) (A(II) = Mg,Ca,Sr,Ba) Compounds

摘要

The electronic structure and topological properties of the A(II)Mg(2)Bi(2) (A(II) = 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.