O(N) real-space method for ab initio quantum transport calculations:: Application to carbon nanotube-metal contacts -: art. no. 245423

被引：101

作者：

Nardelli, MB ^{[1
]}

Fattebert, JL

Bernholc, J

机构：

[1] N Carolina State Univ, Dept Phys, Raleigh, NC 27695 USA

[2] Lawrence Livermore Natl Lab, Ctr Appl Sci Comp, Livermore, CA 94551 USA

来源：

PHYSICAL REVIEW B | 2001年 / 64卷 / 24期

关键词：

D O I：

10.1103/PhysRevB.64.245423

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

\We present an ab initio O(N) method that combines an accurate optimized-orbital solution of the electronic structure problem with an efficient Green's function technique for evaluating the quantum conductance, As an important illustrative example, we investigate carbon nanotube-metal contacts and explain the anomalously large contact resistance observed in nanotube devices as due to the spatial separation of their conductance eigenchannels. The results for various contact geometries and strategies for improving device performance are discussed.

引用

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