QSGW+G method and its application to FeSb2

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.

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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