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Negative Differential Resistance of Au-MgB2-Au Nanoscale Junctions
Fu-ti Liu,Yan Cheng*,Xiang-rong Chen
Author NameAffiliationE-mail
Fu-ti Liu College of Physics and Electronic Engineering, Yibin University, Yibin 644000, ChinaComputational Physics Key Laboratory of Sichuan Province of Yibin University, Yibin 644000, ChinaCollege of Physical Science and Technology, Sichuan University, Chengdu  
Yan Cheng* College of Physical Science and Technology, Sichuan University, Chengdu 610064, China ycheng@scu.edu.cn 
Xiang-rong Chen College of Physical Science and Technology, Sichuan University, Chengdu 610064, China  
Abstract:
The electron transport of linear atomic chain of MgB2 sandwiched between Au(100) elec-trodes was investigated by using the density functional theory with the non-equilibrium Green's function method. We have calculated the corresponding cohesion energy and con-ductance of junctions in different distance. It is found that, at the equilibrium position, the Au?B bond-length is 1.90 ?, the B-Mg bond-length is 2.22 ?, and the equilibrium conduc-tance is 0.51G0 (G0=2e2/h). The transport channel is almost formed by the π antibonding orbitals, which was made up of the px and py orbital electrons of B and Mg atoms. In the voltage range of -1.5 to 1.5 V, the junctions show the metallic behaviors. When the voltage is larger than 1.5 V, the current decreases gradually and then negative differential resistance appears almost symmetrically on both positive and negative bias.
Key words:  Electronic transport, MgB2 atomic chain, Negative differential resistance
FundProject:
Au-MgB2-Au纳米结点的负微分电阻效应
柳福提,程艳*,陈向荣
摘要:
运用密度泛函理论结合非平衡格林函数的方法对MgB2直线原子链与两半无限Au(100)电极构成纳米结点的电子输运特性进行了第一性原理计算.在模拟Au-MgB2-Au纳米结点的拉伸过程中,计算了结点在不同距离下的结合能与电导.结果发现结点的Au?B键长为1.90 ?,B-Mg键长为2.22 ?时,结合能最大,结构最稳定,此时结点平衡电导为0.51G0 (G0=2e2/h).通过计算投影态密度发现电子通
关键词:  电子输运,MgB2原子链,负微分电阻
DOI:10.1063/1674-0068/27/04/407-411
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