Metal-insulator crossover in FeSb2 within LQSGW+DMFT

ORAL

Abstract

Although the thermoelectric properties of FeSb$_2$ are attracting attention due to its colossal thermopower and record-high thermoelectric power factor, the diamagnetic insulator-paramagnetic metal crossover does not fit within one-particle picture and are the subject of active research. Several theoretical models have been proposed to go beyond one-particle picture. However unified theory incorporating local and non-local electronic correlation and hybridization between the correlated and itinerant bands on the same footing is still missing. In this talk, we will discuss the effect of the electronic correlation and the hybridization to the crossover in FeSb$_2$. By using fully \textit{first-principles} approaches of LQSGW+DMFT without any adjustable parameters, we will show temperature evolution of spectral function, optical conductivity and local spin- and charge-fluctuation and make a comparison with experiments.

*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

  • Sangkook Choi

    • CMPMS, Brookhaven national lab

Authors

  • Sangkook Choi

    • CMPMS, Brookhaven national lab

  • Walber Brito

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

  • Patrick Semon

    • CSI, Brookhaven national lab

  • 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