Abstract
It has recently become possible to calculate at an ab initio level electronic transport in atomic and molecular systems connected to semi-infinite electrodes under an applied bias. In this chapter, we show how electronic structure calculations based on the density functional theory (DFT), followed by the use of nonequilibrium Green’s functions (NEGF), allow one to simulate the electronic transport in various systems. This method is apply to the problem of electronic transport in dangling-bond wires built on the Si(100) surface.
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Authors would like to thank the European Union Integrated Project AtMol for financial support.
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Kepenekian, M., Robles, R., Lorente, N. (2013). First-Principles Simulations of Electronic Transport in Dangling-Bond Wires. In: Lorente, N., Joachim, C. (eds) Architecture and Design of Molecule Logic Gates and Atom Circuits. Advances in Atom and Single Molecule Machines. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-33137-4_11
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DOI: https://doi.org/10.1007/978-3-642-33137-4_11
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