TY  - JOUR
AU  - Iwase, Shigeru
AU  - Futamura, Yasunori
AU  - Imakura, Akira
AU  - Sakurai, Tetsuya
AU  - Tsukamoto, Shigeru
AU  - Ono, Tomoya
TI  - Contour integral method for obtaining the self-energy matrices of electrodes in electron transport calculations
JO  - Physical review / B
VL  - 97
IS  - 19
SN  - 2469-9950
CY  - Woodbury, NY
PB  - Inst.
M1  - FZJ-2018-07536
SP  - 195449
PY  - 2018
AB  - We propose an efficient computational method for evaluating the self-energy matrices of electrodes to study ballistic electron transport properties in nanoscale systems. To reduce the high computational cost incurred in large systems, a contour integral eigensolver based on the Sakurai-Sugiura method combined with the shifted biconjugate gradient method is developed to solve an exponential-type eigenvalue problem for complex wave vectors. A remarkable feature of the proposed algorithm is that the numerical procedure is very similar to that of conventional band structure calculations. We implement the developed method in the framework of the real-space higher-order finite-difference scheme with nonlocal pseudopotentials. Numerical tests for a wide variety of materials validate the robustness, accuracy, and efficiency of the proposed method. As an illustration of the method, we present the electron transport property of the freestanding silicene with the line defect originating from the reversed buckled phases.
LB  - PUB:(DE-HGF)16
UR  - <Go to ISI:>//WOS:000433287800012
DO  - DOI:10.1103/PhysRevB.97.195449
UR  - https://juser.fz-juelich.de/record/858691
ER  -