Real-space pseudopotential method for charge and spin transport properties of nanoscale junctions

ORAL

Abstract

We present an {\sl ab initio} method for the electronic transport of nano-scale junctions under finite bias. Our method is based on density functional theory using real space pseudopotentials. The scattering wave function is obtained by solving a set of linear equations with a sparse coefficient matrix. Our method does not require a matrix inversion. We apply the method to Na or Mg atomic point contacts coupled to two planar electrodes, and good agreement with previous work is obtained. We also extend this study and examine spin-dependent transport in select magnetic atomic point contacts, where trends in magnetoresistence are examined as a function of junction bias, magnetic moment, and electronic coupling.

*Supported by the National Science Foundation under DMR-0551195 and DMR04-39768, and by the U.S. Department of Energy under DE-FG02-06ER46286 and DE-FG02-06ER15760. Portions of this work were performed at the Molecular Foundry, which is supported by DOE.

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Authors

  • Lingzhu Kong

    • University of Minnesota

  • James R. Chelikowsky

    • University of Texas
    • University of Texas at Austin
    • ICES, University of Texas at Austin

  • Jeffrey B. Neaton

    • The Molecular Foundry, Lawrence Berkeley National Laboratory

  • Steven Louie

    • Molecular Foundry, Lawrence Berkeley National Laboratory and Department of Physics, University of California at Berkeley
    • Dept of Physics UC Berkeley, The Molecular Foundry LBNL, Mat Sci Div LBNL
    • Department of Physics, University of California at Berkeley and Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720
    • UC Berkeley, Lawrence Berkeley National Laboratory
    • University of California at Berkeley and Lawrence Berkeley National Laboratory
    • University of California at Berkeley
    • University of California, Berkeley \& Lawrence Berkeley National Laboratory
    • University of California at Berkeley and Lawrence Berkeley National Lab
    • Department of Physics, University of California, Berkeley, and Materials Sciences Division, Lawrence Berkeley National Laboratory