Journal Article

FZJ-2019-06228

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Efficient calculation of self-energy matrices for electron-transport simulations

Egami, Y. (Corresponding author) ; Tsukamoto, S.FZJ* ; Ono, T.

2019
Inst. Woodbury, NY

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Please use a persistent id in citations: http://hdl.handle.net/2128/23571  doi:10.1103/PhysRevB.100.075413

Abstract: 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.

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Contributing Institute(s):

1. Quanten-Theorie der Materialien (IAS-1)
2. Quanten-Theorie der Materialien (PGI-1)
3. JARA-FIT (JARA-FIT)
4. JARA - HPC (JARA-HPC)

Research Program(s):

1. 142 - Controlling Spin-Based Phenomena (POF3-142) (POF3-142)
2. 143 - Controlling Configuration-Based Phenomena (POF3-143) (POF3-143)

Appears in the scientific report 2019

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Database coverage:
; ; ; Clarivate Analytics Master Journal List ; Current Contents - Physical, Chemical and Earth Sciences ; Ebsco Academic Search ; IF < 5 ; JCR ; SCOPUS ; Science Citation Index ; Science Citation Index Expanded ; Web of Science Core Collection

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