Effective tight-binding Hamiltonian for the low-energy electronic structure of the Cu-doped lead apatite and the parent compound

Mayank Gupta, S. Satpathy, B. R. K. Nanda

We examine the origin of the formation of narrow bands in LK-99 (Pb${}_9$Cu(PO${}_4$)${}_6$O) and the parent compound without the Cu doping using density functional theory calculations…