The optical properties and electrical structure of V in ZnS supercell have been computed by means of plane wave pseudo-potential method(PWP) with generalized gradient approximation(GGA).
运用密度泛函平面波赝势方法（PWP）和广义梯度近似（GGA），对替代式掺杂钒（V）的闪锌矿（ZnS）的超晶胞电子结构进行了计算。
It was performed by adopting the first-principles calculation of plane wave ultra-soft pseudo-potential technology of based upon the Density Function Theory (DFT).
所有计算都是基于密度泛函理论(DFT)框架下的第一原理平面波超软赝势方法。
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