Ab initio transport properties of nanostructures from maximally localized Wannier functions -: art. no. 035108

被引:204
作者
Calzolari, A [1 ]
Marzari, N
Souza, I
Nardelli, MB
机构
[1] Univ Modena & Reggio Emilia, INFM S3, Natl Res Ctr Nanostruct & Biosyst Surfaces, I-41100 Modena, Italy
[2] Univ Modena & Reggio Emilia, Dipartimento Fis, I-41100 Modena, Italy
[3] MIT, Dept Mat Sci & Engn, Cambridge, MA 02139 USA
[4] Rutgers State Univ, Dept Phys & Astron, Piscataway, NJ 08854 USA
[5] N Carolina State Univ, Dept Phys, Raleigh, NC 27695 USA
[6] Oak Ridge Natl Lab, CCS CSM, Oak Ridge, TN 37831 USA
关键词
D O I
10.1103/PhysRevB.69.035108
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
We present a comprehensive first-principles study of the ballistic transport properties of low-dimensional nanostructures such as linear chains of atoms (Al, C) and carbon nanotubes in the presence of defects. An approach is introduced where quantum conductance is computed from the combination of accurate plane-wave electronic structure calculations, the evaluation of the corresponding maximally localized Wannier functions, and the calculation of transport properties by a real-space Green's function method based on the Landauer formalism. This approach is computationally very efficient, can be straightforwardly implemented as a post-processing step in a standard electronic-structure calculation, and allows us to directly link the electronic transport properties of a device to the nature of the chemical bonds, providing insight onto the mechanisms that govern electron flow at the nanoscale.
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页数:10
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