Minimal model for double Weyl points, multiband quantum geometry, and singular flat band inspired by LK-99

Abstract

Two common difficulties in the design of topological quantum materials are that the desired features lie too far from the Fermi level and are spread over a too large energy range. Doping-induced states at the Fermi level provide a solution, where non-trivial topological properties are enforced by the doping-reduced symmetry. To show this, we consider a regular placement of dopants in a lattice of space group (SG) 176 (P6$\text{}_3$/m), which reduces the symmetry to SG 143 (P3). Our two- and four-band models feature symmetry-enforced double Weyl points at $\Gamma$ and A with Chern bands for $k_z\neq 0,\pi$, Van Hove singularities, nontrivial multiband quantum geometry due to mixed orbital character, and a singular flat band. The excellent agreement with density-functional theory (DFT) calculations on copper-doped lead apatite ('LK-99') provides evidence that minimal topological bands at the Fermi level can be realized in doped materials.Comment: Shortened for peer-review, phase convention adjusted, recent literature adde