使用基于密度泛函理论的第一原理平面波赝势法，研究了W原子链的结构稳定性和电子结构性质。
The structural stabilities and electronic structures of W atomic chains are studied by employing first-principles plane wave pseudopotential method based on the density functional theory.
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).
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