TY  - JOUR
AU  - Egami, Yoshiyuki
AU  - Tsukamoto, Shigeru
AU  - Ono, Tomoya
TI  - Efficient calculation of self-energy matrices for electron-transport simulations
JO  - Physical review / B
VL  - 100
IS  - 7
SN  - 2469-9950
CY  - Woodbury, NY
PB  - Inst.
M1  - FZJ-2019-06228
SP  - 075413
PY  - 2019
AB  - The computational cost of calculating the self-energy matrices used in first-principles transport-property calculations is proportional to the cube of the lateral length of electrodes. Therefore, the clarification of transport properties is difficult because the system size increases when the transition region structure becomes complicated owing to lattice defects such as adatoms, substitutional doping, vacancies, and lattice distortions. In this study we propose an improved procedure to calculate the self-energy matrices in the electrodes to reduce computational costs of electron-transport calculations without degrading the accuracy. This procedure accurately reproduces the self-energy matrices of the supercell-structured electrodes from the generalized Bloch states of the primitive unit cell. Furthermore, we carry out electron-transport calculations on fluorine-adsorbed graphene sheets connected to semi-infinite graphene electrodes and find the dependence of the electron transmission on the symmetry of the arrangement of adatoms perpendicular to the transport direction.
LB  - PUB:(DE-HGF)16
UR  - <Go to ISI:>//WOS:000479031500002
DO  - DOI:10.1103/PhysRevB.100.075413
UR  - https://juser.fz-juelich.de/record/867607
ER  -