First Principles Computation of New Topological B2X2Zn (X = Ir, Rh, Co) Compounds

Abstract

Recent attempts at searching for new materials have revealed a large class of materials that show topological behaviors with unusual physical properties and potential applications leading to enthralling discoveries both theoretically and experimentally. We computationally predict new three-dimensional topological compounds of space group 139(I/4mmm). After conducting a full volume optimization process by allowing the rearrangement of atomic positions and lattice parameters, the first-principles calculation with a generalized gradient approximation is utilized to identify multiple Dirac-type crossings around X and P symmetric points near Fermi energy. Importantly, the band inversion at point P is recognized. Further, we investigate the compound for topological crystalline insulating behavior by conducting surface state calculation and by investigating gapping behavior by increasing lattice parameters. Additionally, we perform formation energy, elastic properties, and phonon modes calculations to verify the structural, mechanical, and dynamical stability of the compounds. Therefore, we suggest compounds for further investigation and experimental realization.