摘要
We calculate the band structure of BaS using the local density approximation and the GW approximation （ G WA ）, i.e. in combination of the Green function G and the screened Coulomb interaction W, The Ba 4d states are treated as valence 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 3.9eV）.
We calculate the band structure of BaS using the local density approximation and the GW approximation （ G WA ）, i.e. in combination of the Green function G and the screened Coulomb interaction W, The Ba 4d states are treated as valence 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 3.9eV）.
基金
Supported by the National Natural Science Foundation of China under Grant Nos 10274946 and 60336010.
