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Nb二维原子薄片中的Jahn-Teller效应
引用本文:陈鲁倬,王晓春,文玉华,朱梓忠. Nb二维原子薄片中的Jahn-Teller效应[J]. 物理学报, 2007, 56(5): 2920-2925
作者姓名:陈鲁倬  王晓春  文玉华  朱梓忠
作者单位:(1)厦门大学物理系,厦门大学理论物理与天体物理研究所,厦门 361005; (2)厦门大学物理系,厦门大学理论物理与天体物理研究所,厦门 361005;清华大学物理系,北京 100084
摘    要:
使用基于密度泛函理论的第一性原理平面波赝势法,研究了Nb二维单层原子薄片的结构稳定性和电子结构性质.对其所有的二维晶格结构的计算表明,由于Jahn-Teller效应,对称性较高的正方和六角晶格都是不稳定的二维结构.而稳定的二维结构是由对称性较高的六角晶格畸变后形成的对称性较差的斜方和中心长方结构.Nb单层原子薄片不能形成长方晶格结构.通过计算电子结构和Jahn-Teller效应,进一步讨论了这些结构的相对稳定性以及各二维晶格结构的电子能带和态密度等性质.关键词:Nb原子薄片Jahn-Teller效应电子结构从头计算

关 键 词:Nb原子薄片  Jahn-Teller效应  电子结构  从头计算
文章编号:1000-3290/2007/56(05)/2920-06
收稿时间:2006-07-28
修稿时间:2006-07-28

Jahn-Teller effect in the Nb planar atomic sheet
Chen Lu-Zhuo,Wang Xiao-Chun,Wen Yu-Hua,Zhu Zi-Zhong. Jahn-Teller effect in the Nb planar atomic sheet[J]. Acta Physica Sinica, 2007, 56(5): 2920-2925
Authors:Chen Lu-Zhuo  Wang Xiao-Chun  Wen Yu-Hua  Zhu Zi-Zhong
Affiliation:1. Department of Physics, and Institute of Theoretical Physics and Astrophysics, Xiamen University, Xiamen 361005, China;2.Department of Physics, Tsinghua University, Beijing 100084, China
Abstract:
The structural stability and electronic structures of Nb planar atomic sheets are studied by employing first-principles plane wave pseudopotential method based on the density functional theory. The calculations for all the 2-dimensional lattice structures show that, as a result of Jahn-Teller effect, the high-symmetry square and hexagonal two-dimensional structures are metastable. The most stable structures are the low-symmetry oblique and centered rectangular structures, which are the distorted structures of the hexagonal 2-D structure due to Jahn-Teller effect. The 2-D rectangular structure of Nb atomic sheet can not be formed. The relative structural stabilities, the electronic energy bands and the density of states are discussed based on the ab initio calculations and the Jahn-Teller effect.
Keywords:Nb atomic sheet   Jahn-Teller effect   electronic structures   ab initio calculations
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