Tight-binding model with sublattice-asymmetric spin-orbit coupling for square-net nodal line Dirac semimetals

We study a four-orbital tight-binding model for ZrSiS from the square sublattice generated by the Si atoms. After studying three other alternatives, we endow this model with a new effective spin-orbit coupling (SOC) consistent with ab initio dispersions around the Fermi energy EF in four systematic steps: (1) We calculate the electronic dispersion of bulk ZrSiS using an implementation of density-functional theory based on numeric atomic orbitals [Soler et al., J. Phys.: Condens. Matter 14, 2745 (2002)] in which on-site and off-site SOC can be distinguished. As a result, we determine that local SOC-induced band gaps around EF are predominantly created by the on-site contribution. (2) Gradually reducing the atomic basis set size, we then create an electronic band structure with 16 orbitals per unit cell which retains the qualitative features of the dispersion around EF, including SOC-induced band gaps. (3) Zr is the heaviest element on this compound, and it makes a non-negligible contribution to the electronic dispersion around EF; we show that it provides the strongest contribution to the SOC-induced band gap. (4) Using the L\"owdin partitioning approach, we project the effect of SOC onto the four-orbital Hamiltonian. In this way, we facilitate an effective SOC interaction that was explicitly informed by ab initio input.