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Some Properties of Si,Ge,and α-Sn Using Pseudopotential Theory

Some Properties of Si,Ge,and α-Sn Using Pseudopotential Theory
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摘要 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.
出处 《Communications in Theoretical Physics》 SCIE CAS CSCD 2010年第9期573-577,共5页 理论物理通讯(英文版)
关键词 PSEUDOPOTENTIAL total energy SEMICONDUCTOR bulk modulus 势理论 属性 体积弹性模量 校正功能 实验数据
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