Flat-band and diverse quasi-fermions in Pb10(PO4)6O4

Abstract

Employing a combination of first-principles calculations and low-energy effective models, we present a comprehensive investigation on the electronic structure of Pb _10 (PO _4 ) _6 O _4 , which exhibits remarkable quasi-one-dimensional topological flat-band around the Fermi level. These flat bands predominantly originate from the $p_x/p_y$ orbitals of the oxygen molecules chain at the fully-occupied 4 e Wyckoff positions and thus can be well-captured by a minimal four-band tight-binding model. Furthermore, the abundant crystal symmetry inherent in Pb _10 (PO _4 ) _6 O _4 provides an ideal platform for the emergence of various quasi-fermions characterized by different dispersion, degeneracy, and dimensionality. These include a 0D four-fold degenerate Dirac fermion exhibiting quadratic dispersion, a 1D quadratic/linear nodal-line fermion along symmetric k -paths, a 1D hourglass nodal-line (HNL) fermion associated with the Dirac fermion, and a 2D symmetry-enforced nodal surface located on the k _z = π plane. Moreover, when considering the weak ferromagnetic order, Pb _10 (PO _4 ) _6 O _4 transforms into a rare semi-half-metal, which is characterized by the presence of Dirac fermion and HNL fermion at the Fermi level for a single spin channel exhibiting 100 $\%$ spin polarization. Our findings reveal the rarely coexistence of flat bands, diverse topological semimetal states and ferromagnetism in Pb _10 (PO _4 ) _6 O _4 , which may provide valuable insights for further exploring the intriguing interplay between superconductivity and exotic electronic states.

Keywords

• flat band
• topological semimetal
• ferromagnetism
• first-principles calculations