M M Fadlallah et al 2009 J. Phys.: Condens. Matter 21 315001 doi:10.1088/0953-8984/21/31/315001
M M Fadlallah1,2, C Schuster1, U Schwingenschlögl1, T Wunderlich1 and S Sanvito3
Show affiliationsWe present results of electronic structure and transport calculations for metallic interfaces, based on density functional theory and the non-equilibrium Green's function method. Starting from the electronic structure of smooth Al, Cu, Ag, and Au interfaces, we study the effects of different kinds of interface roughness on the transmission coefficient and the I–V characteristic. In particular, we compare prototypical interface distortions, including vacancies and metallic impurities.
73.20.At Surface states, band structure, electron density of states
61.72.J- Point defects and defect clusters
73.20.Hb Impurity and defect levels; energy states of adsorbed species
71.15.Mb Density functional theory, local density approximation, gradient and other corrections
Condensed matter: electrical, magnetic and optical
Issue 31 (5 August 2009)
Received 4 February 2009, in final form 5 May 2009
Published 19 June 2009
M M Fadlallah et al 2009 J. Phys.: Condens. Matter 21 315001
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