Efficient Ab-Initio Electron Transport Calculations for Heterostructures by the Nonequilibrium Green’s Function Method
Joint Authors
Kobayashi, Nobuhiko
Hirose, Kenji
Takaki, Hirokazu
Source
Issue
Vol. 2014, Issue 2014 (31 Dec. 2014), pp.1-5, 5 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2014-10-27
Country of Publication
Egypt
No. of Pages
5
Main Subjects
Abstract EN
We present an efficient computation technique for ab-initio electron transport calculations based on density functional theory and the nonequilibrium Green’s function formalism for application to heterostructures with two-dimensional (2D) interfaces.
The computational load for constructing the Green’s functions, which depends not only on the energy but also on the 2D Bloch wave vector along the interfaces and is thus catastrophically heavy, is circumvented by parallel computational techniques with the message passing interface, which divides the calculations of the Green’s functions with respect to energy and wave vectors.
To demonstrate the computational efficiency of the present code, we perform ab-initio electron transport calculations of Al(100)-Si(100)-Al(100) heterostructures, one of the most typical metal-semiconductor-metal systems, and show their transmission spectra, density of states (DOSs), and dependence on the thickness of the Si layers.
American Psychological Association (APA)
Takaki, Hirokazu& Kobayashi, Nobuhiko& Hirose, Kenji. 2014. Efficient Ab-Initio Electron Transport Calculations for Heterostructures by the Nonequilibrium Green’s Function Method. Journal of Nanomaterials،Vol. 2014, no. 2014, pp.1-5.
https://search.emarefa.net/detail/BIM-1041244
Modern Language Association (MLA)
Takaki, Hirokazu…[et al.]. Efficient Ab-Initio Electron Transport Calculations for Heterostructures by the Nonequilibrium Green’s Function Method. Journal of Nanomaterials No. 2014 (2014), pp.1-5.
https://search.emarefa.net/detail/BIM-1041244
American Medical Association (AMA)
Takaki, Hirokazu& Kobayashi, Nobuhiko& Hirose, Kenji. Efficient Ab-Initio Electron Transport Calculations for Heterostructures by the Nonequilibrium Green’s Function Method. Journal of Nanomaterials. 2014. Vol. 2014, no. 2014, pp.1-5.
https://search.emarefa.net/detail/BIM-1041244
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-1041244