CAJ | 학술논문

使用基于密度泛函理论的第一原理赝势法,研究了Ga-原子链的结构稳定性和电子结构性质.结果表明,Ga原子可以形成线性链,平面之字型以及梯子型等一系列的一维链式结构.其中之字型结构最为稳定,其他结构均为亚稳的.通过第一原理计算的电子结构和Jahn-Teller效应,讨论了这些结构的相对稳定性以及各链式结构的电子能带和电荷密度等性质.
사용기우밀도범함이론적제일원리안세법,연구료Ga-원자련적결구은정성화전자결구성질.결과표명,Ga원자가이형성선성련,평면지자형이급제자형등일계렬적일유련식결구.기중지자형결구최위은정,기타결구균위아은적.통과제일원리계산적전자결구화Jahn-Teller효응,토론료저사결구적상대은정성이급각련식결구적전자능대화전하밀도등성질.
The structural stabilities and electronic structures of Ga atomic chains are studied by the first-principles plane wave pseudopotential method based on the density functional theory. The present calculations show that gallium can form planar chains in linear-, zigzag- and ladder-form one-dimensional structures. The most stable one among the studied structures is the zigzag chain with a unit cell rather close to equilateral triangles with four nearest neighbors, and all the other structures are metastable. The relative structural stability, the energy bands and the charge densities are discussed based on the ab initio calculations and the Jahn-Teller effect.