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Theoretically, NaAuS is predicted as topological insulator, while no detailelectronic structure study has been done for this compound. Here, we report thestructural and electronic properties of NaAuS by using LDA, PBEsol, PBE andrevPBE exchange correlation functionals. The calculated values of equilibriumlattice constant for LDA, PBEsol, PBE and revPBE exchange correlationfunctionals are found to be $\sim$6.128 {\AA}, $\sim$6.219 {\AA}, $\sim$6.353{\AA} and $\sim$6.442 {\AA}, respectively. The bulk modulus predicted by LDA,PBEsol, PBE and revPBE exchange correlation functionals is $\sim$66.6,$\sim$56.4, $\sim$46.5 and $\sim$39.3 GPa, respectively. Hence, the order ofcalculated values of bulk modulus is consistent with the order of calculatedvalues of equilibrium lattice parameters for these exchange correlationfunctionals. The spread of total density of states below the Fermi leveldecreases as the exchange correlation functional changes from LDA to PBEsol toPBE to revPBE, which is also found to be consistent with the order of bulkmodulus for these exchange correlation functionals. In presence of spin-orbitcoupling, a direct band gap is observed in NaAuS compound, which is found to be$\sim$0.26, $\sim$0.25, $\sim$0.24 and $\sim$0.23 eV for LDA, PBEsol, PBE andrevPBE exchange correlation functionals, respectively. Here, NaAuS is found tobe topological insulator as it shows band inversion at $\Gamma$ point. Thecalculated values of band inversion strength for LDA (PBEsol) and PBE (revPBE)exchange correlation functionals are $\sim$1.58 eV ($\sim$1.57 eV) and$\sim$1.50 eV ($\sim$1.47 eV), respectively.

Studying the effect of different exchange correlation functionals on the structural and electronic properties of a half-Heusler NaAuS compound