We performed first-principles calculations based on density functional theory (41) within the Perdew-Burke-Ernzerhof exchange-correlation (42) implemented in the Vienna ab initio simulation package (43). The plane-wave cutoff energy was 500 eV with a 12 × 12 × 6 k-mesh in the BZ for bulk band and slab calculations. All the calculations were in the absence of SOC. We used maximally localized Wannier functions (44) to obtain the tight-binding model of the bulk ZrSiS and used it for the FS calculations. The lattice constants a = b = 3.544 Å and c = 8.055 Å and the atomic sites are in agreement with the experimental values.

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