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

Hyoung Joon Choi, Jisoon Ihm

Research output: Contribution to journalArticle

195 Citations (Scopus)


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
Issue number3
Publication statusPublished - 1999 Jan 1


All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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