PtH2Pt nanojunction: Difference between revisions
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==NEGF+DFT modeling of electronic transport== | ==NEGF+DFT modeling of electronic transport== | ||
*[https://wiki.fysik.dtu.dk/gpaw/exercises/transport/transport.html#dft-description GPAW scripts]; please change | *[https://wiki.fysik.dtu.dk/gpaw/exercises/transport/transport.html#dft-description GPAW scripts]; within | ||
pt_h2_lcao_manual.py | |||
script please change | |||
symmetry={'point_group': False, 'time_reversal': False} | symmetry={'point_group': False, 'time_reversal': False} | ||
Revision as of 22:52, 30 November 2014
Experiments
- R. H. M. Smit, Y. Noat, C. Untiedt, N. D. Lang, M. C. van Hemert and J. M. van Ruitenbeek, Measurement of the conductance of a hydrogen molecule, Nature 419, 906 (2002). [PDF]
- M. Kiguchi, R. Stadler, I. S. Kristensen, D. Djukic, and J. M. van Ruitenbeek, Evidence for a single hydrogen molecule connected by an atomic chain, Phys. Rev. Lett. 98, 146802 (2007). [PDF]
NEGF+Tight-Binding modeling of electronic transport
NEGF+DFT modeling of electronic transport
- GPAW scripts; within
pt_h2_lcao_manual.py
script please change
symmetry={'point_group': False, 'time_reversal': False}
to
usesymm=None
to avoid syntax errors.
