Signature of topological crystalline insulating behavior in new B2X2Zn (X=Ir, Rh, Co) compound from first-principles Computation

TL;DR

This study predicts new three-dimensional topological crystalline insulators in B2X2Zn compounds using first-principles calculations, revealing Dirac crossings, band inversion, and metallic surface states, and verifies their stability for potential experimental realization.

Contribution

The paper introduces a computational prediction of novel topological crystalline insulators in B2X2Zn compounds, highlighting their electronic structure and stability, which was not previously known.

Findings

Identification of Dirac-type crossings near Fermi energy

Observation of band inversion at point P

Presence of metallic surface states on (001) surfaces

Abstract

Recent attempts at topological materials have revealed a large class of materials that show gapless surface states protected by time-reversal symmetry and crystal symmetries. Among them, topological insulating states protected by crystal symmetries, rather than time-reversal symmetry are classified as topological crystalline insulators. We computationally predict the signature of new three-dimensional topological crystalline insulating compounds of space group 139(I/4mmm). After conducting a full volume optimization process by allowing to rearrange 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 and identify metallic surface states on high-symmetry crystal surfaces with the projection to the plane (001). Additionally, we performed formation energy, elastic properties, and phonon modes calculations to verify the structural, mechanical, and dynamical stability of the compounds. Therefore, we suggest the compounds for further investigation and experimental realization.