Теоретическое исследование электронной структуры и влияния внешнего давления на электронные свойства соединений AIIMg2Bi2 (AII = Mg, Ca, Sr, Ba)

Abstract

The results of theoretical investigation of electronic band structure and topological properties of AIIMg2Bi2 (AII = Mg, Ca, Sr, Ba) using exact exchange are presented. It was found that Mg3Bi2 in its equilibrium state is a semimetal, and the other three compounds are direct band gap semiconductors. Also uniaxial strain of ternary compounds is predicted to lead to transitions to topologically non-trivial phases, such as topological insulator, topological and Dirac semimetal. Due to such wide range of topologically non-trivial phases these compounds may be interesting for further theoretical and experimental studies.