Symmetry-enforced double Weyl points, multiband quantum geometry, and singular flat bands of doping-induced states at the Fermi level

Moritz M. Hirschmann, Johannes Mitscherling

PHYSICAL REVIEW MATERIALS(2024)

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摘要
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 nontrivial 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(3)/m), which reduces the symmetry to SG 143 (P3). Our two-and four-band models feature double Weyl points, Chern bands, Van Hove singularities, nontrivial multiband quantum geometry due to mixed orbital character, and singular flat bands. We relate these features to density-functional theory (DFT) calculations for dopant and vacancy bands of lead apatite Pb-10(PO4)(6)O and Pb-10(PO4)(6)(OH)(2), the van der Waals ferromagnet Cr2Ge2Te6, the semiconductor SiC, and the 2D dichalcogenide MoS2.
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