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the numerics, the device scattering region consists of three unit cells (12 carbon rings) for a total of 84 atoms for the (7,0) nanotube, and 2.5 unit cells (five carbon rings) of a total of 100 atoms for the (10,10) nanotube. On the other hand, the nanotube electrodes where the bias is applied and current collected extend to (formula presented). Our DFT uses (formula presented) atomic orbital basis [see, for example
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In the numerics, the device scattering region consists of three unit cells (12 carbon rings) for a total of 84 atoms for the (7,0) nanotube, and 2.5 unit cells (five carbon rings) of a total of 100 atoms for the (10,10) nanotube. On the other hand, the nanotube electrodes where the bias is applied and current collected extend to (formula presented). Our DFT uses (formula presented) atomic orbital basis [see, for example
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Due to a finite bias voltage (formula presented) we construct charge density using NEGF with (formula presented) providing the boundary condition of the Poisson equation which we solve in real space. For technical details, see Ref. 12
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Phys. Rev. Blocal density approximation, and standard psuedopotentials [G.B. Bachelet, D.R. Hamann, and M. Schlüter, 26, 4199 (1982)]. Due to a finite bias voltage (formula presented) we construct charge density using NEGF with (formula presented) providing the boundary condition of the Poisson equation which we solve in real space. For technical details, see Ref. 12.
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Our band structures are consistent with Ref. 7. See also
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There is one band in Figs. 11(h) and 11(i), which has tiny conduction even for doped tubes. This should be attributed to its small group velocity
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There is one band in Figs. 11(h) and 11(i), which has tiny conduction even for doped tubes. This should be attributed to its small group velocity.
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35
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Fisher-Lee relation gives the transmission coefficient T in terms of the Green’s function (formula presented)
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Fisher-Lee relation gives the transmission coefficient T in terms of the Green’s function (formula presented).
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37
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85038288379
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For (formula presented) nanotube device, we have numerically checked that scattering regions containing five carbon rings (40 atoms) and nine carbon rings (72 atoms) give essentially the same transport results
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For (formula presented) nanotube device, we have numerically checked that scattering regions containing five carbon rings (40 atoms) and nine carbon rings (72 atoms) give essentially the same transport results.
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