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.
|Number of pages||9|
|Journal||Physical Review B - Condensed Matter and Materials Physics|
|Publication status||Published - 1999|
All Science Journal Classification (ASJC) codes
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics