First principles study of the electron density distribution in a pair of bare metallic electrodes

Chun Lan Ma*, Yu-Chang Chen, Diu Nghiem, Allen Tseng, Pao Chieh Huang

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

1 Scopus citations

Abstract

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.

Original languageEnglish
Pages (from-to)325-328
Number of pages4
JournalApplied Physics A: Materials Science and Processing
Volume104
Issue number1
DOIs
StatePublished - 1 Jul 2011

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