English

Flat-band and multi-dimensional fermions in Pb10(PO4)6O4

Materials Science 2023-09-06 v1

Abstract

Employing a combination of first-principles calculations and low-energy effective models, we present a comprehensive investigation on the electronic structure of Pb10_{10}(PO4_{4})6_{6}O4_{4}, which exhibits remarkable quasi-one-dimensional flat-band around the Fermi level that contains novel multi-dimensional fermions. These flat bands predominantly originate from px/pyp_x/p_y orbital of the oxygen molecules chain at 4e4e Wyckoff positions, and thus can be well-captured by a four-band tight-binding model. Furthermore, the abundant crystal symmetry inherent to Pb10_{10}(PO4_{4})6_{6}O4_{4} provides an ideal platform for the emergence of various multi-dimensional fermions, including a 0D four-fold degenerated Dirac fermion with quadratic dispersion, a 1D quadratic/linear nodal-line (QNL/LNL) fermion along symmetric kk-paths, 1D hourglass nodal-line (HNL) fermion linked to the Dirac fermion, and a 2D symmetry-enforced nodal surface (NS) found on the kzk_z=π\pi plane. Moreover, when considering the weak ferromagnetic order, Pb10_{10}(PO4_{4})6_{6}O4_{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 coexistence of flat bands, diverse topological semimetal states and ferromagnetism within in Pb10_{10}(PO4_{4})6_{6}O4_{4}, which may provide valuable insights for further exploring intriguing interplay between superconductivity and exotic electronic states.

Keywords

Cite

@article{arxiv.2309.01755,
  title  = {Flat-band and multi-dimensional fermions in Pb10(PO4)6O4},
  author = {Botao Fu and Qin He and Xiao-Ping Li},
  journal= {arXiv preprint arXiv:2309.01755},
  year   = {2023}
}

Comments

8 pages, 4 figures