Abstract
We calculate the band structure of BaS using the local densityapproximation and the GW approximation (GWA), i.e. incombination of the Green function G and the screenedCoulomb interaction W. The Ba 4d states are treated asvalence states. We find that BaS is a direct band-gap semiconductor.The result shows that the GWA band gap (Eg−GW = 3.921 eV)agrees excellently with the experimental result (Eg−EXPT = 3.88 eV or 3.9 eV).
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