Ab initio pseudopotential method for the calculation of conductance in quantum wires

Hyoung Joon Choi, Jisoon Ihm

Research output: Contribution to journalArticle

185 Citations (Scopus)

Abstract

We develop a method to incorporate the Kleinman-Bylander–type ab initio pseudopotential in the calculation of conductance in quantum wires using the Landauer formalism. This method is computationally efficient and mathematically stable; it does not involve singularity in inverting the transfer matrix. We also describe the ab initio nonlocal pseudopotential method to calculate the complex band structure that is required in the wave-function matching between the resistive material and the realistic metal probe. We present, as an example, the calculated conductance of the (Formula presented) carbon nanotube with a pentagon-heptagon-pair defect in the low-temperature limit.

Original languageEnglish
Pages (from-to)2267-2275
Number of pages9
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume59
Issue number3
DOIs
Publication statusPublished - 1999 Jan 1

Fingerprint

Semiconductor quantum wires
Carbon Nanotubes
Wave functions
quantum wires
Band structure
pseudopotentials
Carbon nanotubes
Metals
Defects
carbon nanotubes
wave functions
formalism
Temperature
probes
defects
metals

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

Cite this

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Ab initio pseudopotential method for the calculation of conductance in quantum wires. / Choi, Hyoung Joon; Ihm, Jisoon.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 59, No. 3, 01.01.1999, p. 2267-2275.

Research output: Contribution to journalArticle

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