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Structural Stabilities and Electronic Structures of Ga Atomic Chains
Shun-qing Wu,Guo-zhen Chen,Zi-zhong Zhu*
Author NameAffiliationE-mail
Shun-qing Wu Department of Physics, Xiamen University, Xiamen 361005, China  
Guo-zhen Chen Department of Physics, Xiamen University, Xiamen 361005, China  
Zi-zhong Zhu* Department of Physics, Xiamen University, Xiamen 361005, China zzhu@xmu.sdu.cn 
Abstract:
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.
Key words:  Ga atomic chains, Structural stability, Electronic structures, ab initio
FundProject:
镓原子链的结构稳定性和电子结构
吴顺情,陈国桢,朱梓忠*
摘要:
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.
关键词:  镓原子链, 结构稳定性, 电子结构, 从头计算
DOI:10.1360/cjcp2006.19(3).219.4
分类号: