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在硬原子赝势近似下,由赝势平面波方法计算的能隙压力系数与实验符合较好.压力下,赝原子轨道的s态局域半径扩大,p态局域半径减小.考虑了局域半径的变化,用赝原子轨道线性组合方法也得到了与实验相当的能隙压力系数.以变化后的赝势和原子轨道为基础,用集团方法计算了Si中杂质能级的压力系数,得到了与Vogl不同的结论.施主态压力系数的大小与能级的对称性有关,而与深浅无关.S、Se、Te的Al态压力系数的计算值与实验符合较好.受主态相对于价带顶的压力系数与能隙的压力系数相近(～-1.5).
Under the approximation of hard atom pseudopotential, the energy gap pressure coefficient calculated by the pseudopotential plane wave method is in good agreement with the experimental results. Under pressure, the s-state local radius of pseudo- atomic orbitals increases and the p-state local radius decreases. The variation of the radius of field and the pseudorandom orbital linear combination method also obtained the energy gap pressure coefficient corresponding to the experiment.According to the changed pseudopotential and atomic orbit, the pressure coefficient of the impurity level in Si was calculated by the group method, The conclusion of Vogl is different from that of Vogl.The pressure coefficient of donor state is related to the energy level symmetry but has nothing to do with the depth.The calculated values of Al stress coefficient of S, The pressure coefficient at the top of the valence band is similar to that of the energy gap (~ -1.5).