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Current-induced phonon renormalization in molecular junctions.

Bai, M L*; Cucinotta, C S*; Jiang, Z L*; Wang, Y F*; Rungger, I; Sanvito, S*; Hou, S M* (2016) Current-induced phonon renormalization in molecular junctions. Phys. Rev. B, 94 (3). 035411

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We explain how the electrical current flow in a molecular junction can modify the vibrational spectrum of the molecule by renormalizing its normal modes of oscillations. This is demonstrated with first-principles self-consistent transport theory, where the current-induced forces are evaluated from the expectation value of the ionic momentum operator.We explore here the case of H2 sandwiched between two Au electrodes and show that the current produces stiffening of the transverse translational and rotational modes and softening of the stretching modes along the current direction. Such behavior is understood in terms of charge redistribution, potential drop, and elasticity changes as a function of the current.

Item Type: Article
Keywords: Non-equilibrium phenomena, current induced dynamics, density functional theory, electron transport
Subjects: Advanced Materials
Advanced Materials > Materials Modelling
Identification number/DOI: 10.1103/PhysRevB.94.035411
Last Modified: 02 Feb 2018 13:13
URI: http://eprintspublications.npl.co.uk/id/eprint/7168

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