The pseudopotential theory beyond second order with our well established single parametric model potential is employed to compute total crystal energy, static bulk modulus, energy band gap at the point X on the Jones-...The pseudopotential theory beyond second order with our well established single parametric model potential is employed to compute total crystal energy, static bulk modulus, energy band gap at the point X on the Jones-zone face and pressure-volume relation （equation of state under pressure） of Si, Ge and α-Sn using Nagy＇s static local field correction function. The results are compared with those obtained using few other local field correction functions. The present results of total energy are in good agreement with the experimental data. Bulk modulus calculated by Nagy＇s screening function is perfectly matching with the experimental results for Ge and α-Sn. Some deviation is found in the value of energy band gap.展开更多
文摘The pseudopotential theory beyond second order with our well established single parametric model potential is employed to compute total crystal energy, static bulk modulus, energy band gap at the point X on the Jones-zone face and pressure-volume relation （equation of state under pressure） of Si, Ge and α-Sn using Nagy＇s static local field correction function. The results are compared with those obtained using few other local field correction functions. The present results of total energy are in good agreement with the experimental data. Bulk modulus calculated by Nagy＇s screening function is perfectly matching with the experimental results for Ge and α-Sn. Some deviation is found in the value of energy band gap.
