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