Elastic quantum transport calculations for molecular nanodevices using plane waves

被引：16

作者：

Garcia-Lekue, A. ^{[1
]}

Wang, Lin-Wang ^{[1
]}

机构：

[1] Univ Calif Berkeley, Lawrence Berkeley Lab, Computat Res Div, Berkeley, CA 94720 USA

来源：

PHYSICAL REVIEW B | 2006年 / 74卷 / 24期

关键词：

COMPLEX BAND-STRUCTURES; 1ST-PRINCIPLES CALCULATION; ELECTRONIC-STRUCTURE; CONDUCTANCE;

D O I：

10.1103/PhysRevB.74.245404

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The elastic quantum transport through a molecule connected by two quantum wires is calculated using the exact scattering states of the system. The formalism introduced in Phys. Rev. B 72, 045417 (2005) has been implemented here using exact evanescent states, instead of approximated evanescent states. We present a direct approach to calculate the complex band structure under the plane-wave pseudopotential Hamiltonian. The overall scheme allows us to obtain numerically accurate and stable solutions for the elastic transport using a plane-wave basis. The total computational time is similar to that of a standard ground-state calculation. As a model system, we have considered a benzene molecule connected by two Cu wires and we have investigated the effects of the molecule rotation on the transmission coefficients.

引用

页数：10

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