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。
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).
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。
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).
结果表明，采用LDA的平面波赝势方法和DFPT方法计算铅的电子结构和声子能量切实可行，计算结果可靠。
The results reveal that it is viable to calculate the electron structure and phonon energy of lead using LDA and DFPT methods, and the calculated results are credible.
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