QSGW+G method and its application to FeSb<sub>2</sub>

ORAL

Abstract

We present the quasi-particle self-consistent GW plus Gutzwiller rotationally invariant slave-boson (QSGW+G) method as a simplified version of QSGW + dynamical mean-field theory (DMFT). The application of QSGW+G to the thermoelectric material FeSb2 yields an electronic structure consistent with QSGW+DMFT, albeit with some difference in fine details. It further reveils that the indirect band gap size is much more sensitive to Hund's coupling J rather than Hubbard interaction U. Most importantly, QSGW+G generates the results in a tiny fraction of time needed by QSGW+DMFT, rendering it an efficient screening method before higher-level QSGW+DMFT calculations in search of real correlated functional materials.

*This research was supported by the U.S. Department of energy, Office of Science, Basic Energy Sciences, as a part of the Computational Materials Science Program.

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Presenters

  • Yongxin Yao

    • Ames Laboratory-U.S. DOE and Department of Physics and Astronomy, Iowa State University
    • Ames Lab

Authors

  • Yongxin Yao

    • Ames Laboratory-U.S. DOE and Department of Physics and Astronomy, Iowa State University
    • Ames Lab

  • Sangkook Choi

    • Condensed Matter Physics and Materials Science Department, Brookhaven National Laboratory
    • Brookhaven National Laboratory

  • Nicola Lanata

    • Florida State University
    • Department of Physics and National High Magnetic Field Laboratory, Florida State University

  • Walber Brito

    • CMPMS, Brookhaven national lab
    • Condensed Matter Physics and Materials Science Department, Brookhaven National Laboratory

  • Gabriel Kotliar

    • CMPMS, Brookhaven national lab
    • Department of Physics and Astronomy, Rutgers University
    • Department of Physics and Astronomy, Rutgers University, Piscataway, New Jersey 08856, USA
    • Condensed Matter Physics and Materials Science Department, Brookhaven National Laboratory
    • Rutgers University
    • Condensed Matter Physics and Materials Science Department, Brookhaven National Lab
    • Physics and Astronomy Department, Rutgers University
    • Physics and Astronomy, rutgers university