Zekan Qian
Peking University
16 Papers
138 Citations
Zekan Qian is an academic researcher from Peking University. The author has contributed to research in topics: Density functional theory & Conductance. The author has an hindex of 10, co-authored 16 publications.
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Papers
A corrected NEGF + DFT approach for calculating electronic transport through molecular devices: Filling bound states and patching the non-equilibrium integration
TL;DR: In this paper, a scheme of filling the bound states in the bias window and a method of patching the non-equilibrium integration are proposed, both of which are referred to as the nonequilibrium correction.
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Stability and electronic structure of single-walled InN nanotubes
TL;DR: In this paper, the stability and electronic structures of single-walled indium nitride (InN) nanotubes were predicted based on density functional theory calculations. But the authors did not consider the stability of graphitic InN sheet.
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Analysis on the contribution of molecular orbitals to the conductance of molecular electronic devices
TL;DR: The contribution of molecular orbitals to the conductance of a model system consisting of a 4,4-bipyridine molecule connected to two semi-infinite gold monatomic chains is explored, illustrating the capability of the theoretical approach.
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An accurate and efficient self-consistent approach for calculating electron transport through molecular electronic devices: including the corrections of electrodes
TL;DR: In this article, a self-consistent ab initio approach for calculating electron transport through molecular electronic devices is developed based on density functional theory (DFT) calculations and the Green's function technique employing a finite basis of local orbitals.
52
First-principles calculation on the zero-bias conductance of a gold/1,4-diaminobenzene/gold molecular junction
TL;DR: In this paper, the conductance of a Au/1,4-diaminobenzene/Au molecular junction is investigated using a fully selfconsistent ab initio technique which combines the non-equilibrium Green's function formalism with density functional theory.
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