三钾插层菲的从头算电子结构和几何结构
Ab initio electronic and geometrical structures of tripotassium-intercalated phenanthrene
摘要：
采用第一性原理密度泛函理论研究了三钾掺杂菲（\ce{K3C14H10}）的几何结构和电子结构.钾掺杂的主要作用是在窄的菲导带中注入电荷，使系统具有金属性。实验X射线单胞的费米面由两个分别具有显著一维和二维特征的薄片组成。
英文摘要：
The geometrical and electronic structure of tripotassium doped phenanthrene, \ce{K3C14H10}, have been studied by first-principles density functional theory. The main effect of potassium doping is to inject charge in the narrow phenanthrene conduction band, rendering the system metallic. The Fermi surface for the experimental X-rays unit cell is composed of two sheets with marked one and two dimensional character respectively.
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