Density-functional method for nonequilibrium electron transport

By Mads Brandbyge, J. Mozos, P. Ordejón, Jeremy Taylor, K. Stokbro. 2001

4,496 citations recorded by the source corpus.

We describe an ab initio method for calculating the electronic structure, electronic transport, and forces acting on the atoms, for atomic scale systems connected to semi-infinite electrodes and with an applied voltage bias. Our method is based on the density-functional theory (DFT) as implemented in the well tested SIESTA approach (which uses nonlocal norm-conserving pseudopotentials to describe the effect of the core electrons, and linear combination of finite-range numerical atomic orbitals to describe the valence states). We fully deal with the atomistic structure of the whole system, treating both the contact and the electrodes on the same footing. The effect of the finite bias (including self-consistency and the solution of the electrostatic problem) is taken into account using nonequilibrium Green's functions. We relate the nonequilibrium Green's function expressions to the more transparent scheme involving the scattering states. As an illustration, the method is applied to three systems where we are able to compare our results to earlier ab initio DFT calculations or experiments, and we point out differences between this method and existing schemes. The systems considered are: (i) single atom carbon wires connected to aluminum electrodes with extended or finite cross section, (ii) single atom gold wires, and finally (iii) large carbon nanotube systems with point defects.

Subfields: Atomic and Molecular Physics, and Optics, Electrical and Electronic Engineering, Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/00c9a077397fa98f5b75941acb2c9cec38d80f1c

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In Atomic and Molecular Physics, and Optics

In Electrical and Electronic Engineering

In Materials Chemistry

Citations in the corpus

Electronic transport in polycrystalline graphene. (2010, methodology): “The electronic transport properties of the grain boundaries in graphene were calculated using the non-equilibrium Green’s function formalism implemented in the TRANSIESTA cod”
DFT study of adsorption behavior of NO, CO, NO2, and NH3 molecules on graphene-like BC3: A search for highly sensitive molecular sensor (2018, methodology): “pment of ultrahigh sensitive gas sensors. 2. Computation details The results presented in this study are obtained using first-principle DFT calculations implemented in Atomistix ToolKit (ATK) package [54, 55, 56]. The Generalized Gradient Approximation of Perdew-Burke-Ernzerhof (GGA-PBE) exchange-co”
Improvements on non-equilibrium and transport Green function techniques: The next-generation transiesta (2016, methodology): “originally implemented direct inversion using LAPACK [20, 51].”
Theoretical study of the nonlinear conductance of di-thiol benzene coupled to Au(111) surfaces via thiol and thiolate bonds (2003, methodology): “The T RAN RAN SIESTA method has been described in detail elsewhere [ 15 ] and here we will only give a brief overview of the method, and present the technical details specific to the present calculation.”
Maximally-localized Wannier Functions: Theory and Applications (2011, background): “…it should be noted that several approaches to calculating electronic transport properties have been developed using localized basis sets rather than MLWFs, ranging from Gaussians (Hod et al., 2006) to numerical atomic orbitals (Brandbyge et al., 2002; Markussen et al., 2006; Rocha et al., 2008).”