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

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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.

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Authors and Affiliations

  1. School of Mathematics and Physics, Suzhou University of Science and Technology, Suzhou, 215011, China

    Chun-Lan Ma

  2. Department of Electrophysics, National Chiao Tung University, 1001 Ta Hsueh Road, Hsinchu, 30010, Taiwan

    Yu-Chang Chen, Diu Nghiem, Allen Tseng & Pao-Chieh Huang

Authors
  1. Chun-Lan Ma
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  2. Yu-Chang Chen
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  3. Diu Nghiem
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  4. Allen Tseng
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  5. Pao-Chieh Huang
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Correspondence to Chun-Lan Ma.

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Ma, CL., Chen, YC., Nghiem, D. et al. First principles study of the electron density distribution in a pair of bare metallic electrodes. Appl. Phys. A 104, 325–328 (2011). https://doi.org/10.1007/s00339-010-6141-y

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  • DOI: https://doi.org/10.1007/s00339-010-6141-y

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