First Principle Studies of Electromechanical Properties in Mn-Doped BaTiO$_3$

ORAL

Abstract

We are performing density functional calculations to elucidate the electromechanical properties for Mn-doped BaTiO$_3$ with an oxygen vacancy, applying electric field perpendicular to polarization directions. We find that local dipole switching and lattice changes take place at 3MV/m. Spontaneous polarization along x is 0.251 C/m$^2$ and $c/a$ ratio changes from 1.021 to 1.000. This indicates that coercive field of Mn-doped BaTiO$_3$ increases as were experimentally reported since our results for pure BaTiO$_3$ exhibit onset of the switching and changes at 0.8 MV/m. We report our computational dielectric constant and strain as a function of electric field for Mn-doped BaTiO$_3$.

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Authors

  • Hiroyuki Takenaka

    Carnegie Institution for Science, Washington, DC, USA

  • R. E. Cohen

    Carnegie Institution of Washington, Washington, DC, US, Department f\"ur Geo-und Umweltwissenchaften, Ludwig-Maximilians-Universitaet, Munich, Germany, EMI, Geophysical Lab, Carnegie Inst; Dept. f\"ur Geo- und Umweltwissenschaften, Ludwig-Maximilians-Universitaet, Carnegie Institution for Science, Washington, DC USA, Department f\"ur Geo- und Umweltwissenschaften, Ludwig-Maximilians-Universitaet, Munich, Germany, Carnegie Inst for Science and LMU, Geophysical Laboratory, Carnegie Institution of Washington and Department f\"ur Geo- und Umweltwissenschaften, Ludwig-Maximilians-Universitaet, Extreme Materials Initiative, Carnegie institution for Science; Department fur Geo und Umweltwissenschaften, Ludwig-Maximilians-Universitaet, Germany