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