CaPdBi: A Nontrivial Topological Candidate

Abstract In the framework of density functional theory, a comprehensive investigation mechanical, dynamical, and electronic properties compounds CaPdX (X= Sb Bi) is performed. The investigated systems are both mechanically dynamically stable. These claimed to be metallic by structure properties, with intriguing crossing points in close proximity Fermi level. With spin orbit coupling (SOC) included, gap appears at particular points. predicted band shows that d -states Ca Pd p Bi dominate sites. Inversion time-reversal symmetry, together inclusion SOC, demonstrate CaPdBi Dirac metal. calculated Z 2 invariants for CaPdSb 0 1, which infer trivial non-trivial strong topological nature, respectively. As whole, compound has future scope its fascinating features, one amongst presence low-energy excitons (Dirac points).