False-positive and false-negative assignments of topological insulators in density functional theory and hybrids

Abstract

Density-functional Theory (DFT) approaches have recently been used to judge the topological order of various materials despite its well-known band gap underestimation. Use of the more accurate quasi-particle GW approach reveals here few cases where DFT identifications are false-positive, possibly misguiding experimental searches of materials that are topological insulators (TI) in DFT but not expected to be TI in reality. We also present the case of false-positive due to the incorrect choice of crystal structures and adress the relevancy of such choice of crystal structure with respect to the ground state one and thermodynamical instability with respect to binary competing phases. We conclude that it is then necessary to consider both the correct ground state crystal structure and the correct Hamiltonian in order to predict new TI.