Topological insulating phase in nonsymmorphic bulk AX2 (A = Ca, Sr, or Ba; and X = As, Sb, or Bi) compounds

Owing to their unique topologically protected gapless boundary states, topological insulators (TIs) are attracting substantial interest in spintronics and quantum computing. Here, we discuss the structural, electronic, and topological properties of bulk alkaline earth di-pnictides AX2 (where A= Ca, Sr, or Ba and X= As, Sb, or Bi) using first-principles calculations under the hybrid functional approach. Our structural analysis based on phonon dispersion and molecular dynamics calculations establishes the thermodynamic stability of these materials and indicates their potential for synthesis. All investigated compounds are shown to host nontrivial phases upon including spin–orbit coupling. CaAs2, SrSb2, and BaSb2 are found to be strong TIs with sizable bandgaps of up to 213 meV. Nontrivial topology in the case of SrSb2 was further confirmed through surface state computations which showed the presence of gapless surface states. In addition, we demonstrate that using the hybrid functional approach can enhance the accuracy of the calculations to predict experimental findings. Finally, our study suggests that the alkaline earth di-pnictide family would provide a promising materials platform for developing applications of TIs.