The structural stabilities and electronic structures of W atomic chains are studied by employing first-principles plane wave pseudopotentialmethod based on the density functional theory.
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。
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The results show that in ab initio method the choice ofpseudopotential has great influence, and different basis function leads to different lattice constant in si material.