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Conduction paths in Cu/amorphous-Ta2
/Pt atomic switch: First-principles studies
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27.In evaluating the coordination numbers of Ta and O atoms in the a-Ta2O5, the Ta-O pair is regarded as bonded when the distance between them is smaller than the sum of the covalent radii (Ta = 1.70 Å and O = 0.73 Å) plus a tolerance factor of 0.10 Å.
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See supplementary material at http://dx.doi.org/10.1063/1.4861724
for the structural parameters and electronic properties of amorphous Ta2
) with various densities (8.11 and 7.68 g/cm3
,) and quenching rates (4K/3fs, 2K/3fs, and 0.1K/3fs), the structure and density of state (DOS) of the single Cu chain in δ-Ta2
, the DOS and partial charge density for the structures with various Cu filaments (i.e., single Cu chain, trigonal or tetragonal packed Cu nanowires, the thinnest Cu nanowire) in a-Ta2
. [Supplementary Material]
35. J. C. Gonzalez, V. Rodrigues, J. Bettini, L. G. C. Rego, A. R. Rocha, P. Z. Coura, S. O. Dantas, F. Sato, D. S. Galvao, and D. Ugarte, Phys. Rev. Lett. 93, 126103 (2004).
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We have examined the structure of Cu filaments in Cu/amorphous-Ta2O5 (a-Ta2O5)/Pt atomic switch from first principles. We have found that the Cu single atomic chains are unstable during the molecular dynamics (MD) simulation and thus cannot work as conduction paths. On the other hand, Cu nanowires with various diameters are stable and can form conductive paths. In this case, the Cu-Cu bonding mainly contributes to the conductive, delocalized defect state. These make a sharp contrast with the case of single Cu chains in crystalline Ta 2O5, which can be conductive paths through the alternant Cu-Ta bonding structure. A series of MD simulations suggest that even Cu nanowires with a diameter of 0.24 nm can work as conduction paths. The calculations of the transport properties of Cu/a-Ta2O5/Pt heterostructures with Cu nanowires between two electrodes further confirm the conductive nature of the Cu nanowires in the a-Ta2O5.
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