Browsing by Author "Huang, Pao-Chieh"

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First principles study of the electron density distribution in a pair of bare metallic electrodes
(2011-07-01)
Ma, Chun-Lan
;
Chen, Yu-Chang
;
Nghiem, Diu
;
Tseng, Allen
;
Huang, Pao-Chieh
Self-consistent calculations of electron density distribution from first principles for a series of semi-infinite metals show that the electron density almost drops to zero at 8.5 a.u. away from a metal surface. The electron densities in a series of bimetallic-electrode systems with a distance between the two electrodes of 21.7 a.u. are further investigated. Spin-polarized calculations of electron density for nonmagnetic and magnetic bimetallic-electrode systems are compared. Our work is helpful for first principles investigation of spin-dependent metal-molecule-metal tunneling junctions.