Journal Article

PreJuSER-17655

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Real-space calculations for electron transport properties of nanostructures

Ono, T. ; Tsukamoto, S.FZJ* ; Egami, Y. ; Fujimoto, Y.

2011
IOP Publ. Bristol

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Please use a persistent id in citations: doi:10.1088/0953-8984/23/39/394203

Abstract: Recent developments in the fabrication and investigation of conductors of atomic dimensions have stimulated a large number of experimental and theoretical studies on these nanoscale devices. In this paper, we introduce examples presenting the efficiencies and advantages of a first-principles transport calculation scheme based on the real-space finite-difference (RSFD) formalism and the overbridging boundary-matching (OBM) method. The RSFD method does not suffer from the artificial periodicity problems that arise in methods using plane-wave basis sets or the linear dependence problems that occur in methods using atomic basis sets. Moreover, the algorithm of the RSFD method is suitable for massively parallel computers and, thus, the combination of the RSFD and OBM methods enables us to execute first-principles transport calculations using large models. To demonstrate the advantages of this method, several applications of the transport calculations in various systems ranging from jellium nanowires to the tip and surface system of scanning tunneling microscopy are presented.

Keyword(s): J

Note: The author would like to thank Professor Kikuji Hirose of Osaka University for reading the entire text in its original form and for fruitful discussion. This research was partially supported by the Strategic Japanese-German Cooperative Program from Japan Science and Technology Agency and Deutsche Forschungsgemeinschaft, by a Grant-in-Aid for Young Scientists (B) (Grant No. 20710078), and also by a Grant-in-Aid for the Global COE 'Center of Excellence for Atomically Controlled Fabrication Technology' through Osaka University and 'Nanoscience and Quantum Physics Project' through the Tokyo Institute of Technology from the Ministry of Education, Culture, Sports, Science and Technology, Japan. The numerical calculation was carried out using the computer facilities of the Institute for Solid State Physics at the University of Tokyo, Center for Computational Sciences at University of Tsukuba, the Research Center for Computational Science at the National Institute of Natural Science, and the Information Synergy Center at Tohoku University.

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Contributing Institute(s):

1. Quanten-Theorie der Materialien (PGI-1)
2. Quanten-Theorie der Materialien (IAS-1)

Research Program(s):

1. Grundlagen für zukünftige Informationstechnologien (P42)

Appears in the scientific report 2011

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