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

Abstract

We study a 4-orbital tight-binding (TB) model for ZrSiS from the square sublattice generated by the Si atoms. After studying three other alternatives, we endow such model with a new effective spin-orbit coupling (SOC) consistent with {\em ab initio} dispersions around the Fermi energy ($E_F$) in four systematic steps: (1) We calculate the electronic dispersion of bulk ZrSiS using an implementation of density-functional theory (DFT) based on numeric atomic orbitals [{\em J. Phys.: Condens. Matter} {\bf 14}, 2745 (2002)] in which on-site and off-site SOC can be told apart. As a result, we determine that local SOC-induced band gaps around $E_F$ 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 (u.c.) which retains the qualitative features of the dispersion around $E_F$, including SOC-induced band gaps. (3) Zr is the heaviest element on this compound and it has a non-negligible contribution to the electronic dispersion around $E_F$; we show that it provides the strongest contribution to the SOC-induced band gap. (4) Using Löwdin partitioning approach, we project the effect of SOC onto the 4-orbital Hamiltonian. This way, we facilitate an effective SOC interaction that was explicitly informed by {\em ab initio} input.