Physical manifestation of the Kohn-Sham energy gap in tunneling currents

ORAL

Abstract

Density-functional theory in the Kohn-Sham (KS) approximation yields accurate ground-state properties of molecules and solids. The KS energy gap, however, is much smaller than the gap obtained from experiments that entail electronic excitations. Here we point out that the zero-bias differential resistance of metal-insulator-metal structures is a ground state property and demonstrate that the KS gap, which is a feature of the ground-state KS Hamiltonian, acts as the effective tunnel barrier. The theory is validated by three sets of available data for the resistance of SiO$_2$ films as a function of film thickness.

Authors

  • Xiaoguang Zhang

    Center for Nanophase Materials Sciences, and Computer Science and Mathematics Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831, Oak Ridge National Laboratory

  • Zhong-Yi Lu

    Institute of Theoretical Physics, Chinese Academy of Science

  • Sokrates Pantelides

    Vanderbilt University, Department of Physics and Astronomy, Vanderbilt University, Nashville, TN, Department of Physics and Astronomy, Vanderbilt University