原子芯
- 网络Atomic core;atomic kernel
原子芯-
硅表面原子芯态能级的化学位移
Core Level Chemical Shift for Silicon Surface Atoms
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这个方法表明，晶体中的空球参数完全由实原子的有效芯区半径和格常数决定。而有效芯区半径可以方便地由原子问题的Kohn-Sham方程自洽解得到。
It is shown that these parameters are defined completely by the lattice constants and the effective core region radii which can be evaluated by the self-consistent atomic calculation in Kohn-Sham theory .