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
A novel approach of characterizing single parametric model potential is proposed by equating total pair wise force to zero. Our well-established single parametric model potential is characterized using the proposed id...A novel approach of characterizing single parametric model potential is proposed by equating total pair wise force to zero. Our well-established single parametric model potential is characterized using the proposed idea and compared the obtained parameter with parameters computed by previously used approaches. Thus characterized pseudopotential is then tested to compute total energy of alkali metals. The results establish the reliability of proposed idea of making total pair wise force to zero in determining the parameter of the pseudopotential.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.
文摘A novel approach of characterizing single parametric model potential is proposed by equating total pair wise force to zero. Our well-established single parametric model potential is characterized using the proposed idea and compared the obtained parameter with parameters computed by previously used approaches. Thus characterized pseudopotential is then tested to compute total energy of alkali metals. The results establish the reliability of proposed idea of making total pair wise force to zero in determining the parameter of the pseudopotential.
