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Based on non-equilibrium Green's function theory and density functional theory, we investigate the vibrational property and electron-phonon (el-ph) interaction induced inelastic scattering in electron transport through metallic monoatomic wires. 相似文献
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First Principles Calculation of Universal Conductance Fluctuation in Monatomic Metal Chains
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Combining the non-equilibrium Green's function method and density functional theory, we provide a first-principle scheme to calculate the universal conductance fluctuation (UCF) in quasi one-dimensional monatomic chains subject to a magnetic field. Our results show that for these monatomic chains, the amplitude of the UCF is much smaller than the previous theoretical prediction for mesoscopic conductors by Lee et al. [Phys. Rev. Lett. 55 (1985) 1622; Phys. Rev. B 36 (1987) 1039] The reason is that the ergodic hypothesis fails in these nanowires due to the confinement of geometry. We ascribe the phenomenon to the flux-dependent density of states fluctuation. 相似文献
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First-principles calculation of transport property in nano-devices under an external magnetic field
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The mesoscopic quantum interference phenomenon (QIP) can be observed and behaves as the oscillation of conductance in nano-devices when the external magnetic field changes. Excluding the factor of impurities or defects, specific QIP is determined by the sample geometry. We have improved a first-principles method based on the matrix Green's function and the density functional theory to simulate the transport behaviour of such systems under a magnetic field. We have studied two kinds of QIP: universal conductance fluctuation (UCF) and Aharonov Bohm effect (A-B effect). We find that the amplitude of UCF is much smaller than the previous theoretical prediction. We have discussed the origin of difference and concluded that due to the failure of ergodic hypothesis, the ensemble statistics is not applicable, and the conductance fluctuation is determined by the flux-dependent density of states (DOSs). We have also studied the relation between the UCF and the structure of sample. For a specific structure, an atomic circle, the A-B effect is observed and the origin of the oscillation is also discussed. 相似文献
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