Dielectric dependent hybrid functionals for surfaces and interfaces

ORAL

Abstract

We present a dielectric dependent hybrid density functional which accurately describes the electronic properties of heterogeneous interfaces, as well as those of three- and two-dimensional bulk solids. The functional is constructed by generalizing the dielectric hybrid functional for solids proposed in Ref. [1] to include a spatially varying, local dielectric function. The latter is determined self-consistently using a finite field approach. We present results for the band gap and dielectric constants of bulk materials (2D and 3D), and band offsets for interfaces (Si/Si3N4, Si/H2O) and surfaces (H-Si), as obtained with the Qbox code [2].

[1] Jonathan H. Skone, Marco Govoni, and Giulia Galli, Phys. Rev. B 89, 195112 (2014)
[2] Francois Gygi, IBM J. Res. Dev. 52 p.137 (2008); http://qboxcode.org

*This work was supported by MICCoM, as part of Comp. Mats. Sci. Program funded by the U.S. DOE, Office of Sci., BES, MSE Division. This research used resources of the ALCF, which is a DOE Office of Sci. User Facility under Contract DE-AC02-06CH11357.

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Presenters

  • Huihuo Zheng

    • Leadership Computing Facility, Argonne National Laboratory

Authors

  • Huihuo Zheng

    • Leadership Computing Facility, Argonne National Laboratory

  • Marco Govoni

    • Materials Science Division, Argonne National Laboratory
    • Institute for Molecular Engineering and Materials Science Division, Argonne National Laboratory
    • Materials Science Division and Institute for Molecular Engineering, Argonne National laboratory

  • Giulia Galli

    • Institute for Molecular Engineering, University of Chicago
    • Institute for Molecular Engineering and Materials Science Division, University of Chicago and Argonne National Laboratory
    • University of Chicago, Argonne National Lab
    • Institute for Molecular Engineering and Department of Chemistry, University of Chicago
    • University of Chicago and Argonne National Laboratory
    • The Institute for Molecular Engineering, University of Chicago
    • University of Chicago
    • Institute for Molecular Engineering, Univ. of Chicago; Department of Chemistry, Univ. of Chicago; Materials Science Division, Argonne National Laboratory