This title appears in the Scientific Report :
2016
Please use the identifier:
http://hdl.handle.net/2128/13388 in citations.
Please use the identifier: http://dx.doi.org/10.1103/PhysRevB.93.045421 in citations.
Real-space method for first-principles electron transport calculations: Self-energy terms of electrodes for large systems
Real-space method for first-principles electron transport calculations: Self-energy terms of electrodes for large systems
We present a fast and stable numerical technique to obtain the self-energy terms of electrodes for first-principles electron transport calculations. Although first-principles calculations based on the real-space finite-difference method are advantageous for execution on massively parallel computers,...
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Personal Name(s): | Ono, Tomoya (Corresponding author) |
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Tsukamoto, Shigeru | |
Contributing Institute: |
Quanten-Theorie der Materialien; IAS-1 JARA - HPC; JARA-HPC JARA-FIT; JARA-FIT Quanten-Theorie der Materialien; PGI-1 |
Published in: | Physical Review B Physical review / B, 93 93 (2016 2016) 4 4, S. 045421 045421 |
Imprint: |
Woodbury, NY
Inst.
2016
|
DOI: |
10.1103/PhysRevB.93.045421 |
Document Type: |
Journal Article |
Research Program: |
Controlling Configuration-Based Phenomena Controlling Spin-Based Phenomena |
Link: |
OpenAccess OpenAccess |
Publikationsportal JuSER |
Please use the identifier: http://dx.doi.org/10.1103/PhysRevB.93.045421 in citations.
We present a fast and stable numerical technique to obtain the self-energy terms of electrodes for first-principles electron transport calculations. Although first-principles calculations based on the real-space finite-difference method are advantageous for execution on massively parallel computers, large-scale transport calculations are hampered by the computational cost and numerical instability of the computation of the self-energy terms. Using the orthogonal complement vectors of the space spanned by the generalized Bloch waves that actually contribute to transport phenomena, the computational accuracy of transport properties is significantly improved with a moderate computational cost. To demonstrate the efficiency of the present technique, the electron transport properties of a Stone-Wales (SW) defect in graphene and silicene are examined. The resonance scattering of the SW defect is observed in the conductance spectrum of silicene since the σ∗ state of silicene lies near the Fermi energy. In addition, we found that one conduction channel is sensitive to a defect near the Fermi energy, while the other channel is hardly affected. This characteristic behavior of the conduction channels is interpreted in terms of the bonding network between the bilattices of the honeycomb structure in the formation of the SW defect. The present technique enables us to distinguish the different behaviors of the two conduction channels in graphene and silicene owing to its excellent accuracy. |