Structural Stabilities and Electronic Structures of Ga Atomic Chains
Structural Stabilities and Electronic Structures of Ga Atomic Chains
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DOI：
10.1360/cjcp2006.19(3).219.4
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发表时间：
2006-06
影响因子：
1
通讯作者：
Shunqing Wu;Guorui Chen;Zi-zhong Zhu
中科院分区：
文献类型：
--
作者：
Shunqing Wu;Guorui Chen;Zi-zhong Zhu
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.
