Many body effects on the formal charge state of 3d - Transition Metal Doped BaTiO$_3$

ORAL

Abstract

Using density functional theory in combination with dynamical mean field theory in Mn doped BaTiO$_3$, we find a different charge state and 3d - orbital occupations than obtained from either DFT or DFT+U. We find that the explicit treatment of many-body effects induced by the Hund's rule coupling in Mn shows a donor charge state of Mn$^{2+} $, instead of usual acceptor charge state of Mn$^{4+} $ as is found in both DFT and DFT+U. The differences in electron density reveal that charge transfer due to strong Hubbard interactions is not sufficient to describe the electron correlations in transition metal doped ferroelectrics.

–

Authors

  • Subhasish Mandal

    • Department of Applied Physics, Yale University, New Haven, Connecticut \& Geophysical Laboratory, Carnegie Institution of Washington, Washington D. C

  • R.E. Cohen

    • Geophysical Laboratory, Carnegie Institution of Washington, Washington D.C. USA \& Dept of Earth Sciences, University College London, London, U.K

  • Kristjan Haule

    • Rutgers University
    • Rutgers University, Piscataway, USA
    • Rutgers, The State University of New Jersey
    • Rutgers University, Piscataway, NJ, USA
    • Department of Physics, Rutgers University, Piscataway, New Jersey, USA
    • Rutgers Univ