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Discretized Diagonalization for Efficient Berry Curvature Integration: Application to Electric Polarization

ORAL

Abstract

An important property in characterizing the response of a material to an electric field is the induced change in electric polarization. For periodic systems, the modern theory of polarization relates this change to a change in the Berry phase, raising the question of the correct choice of branch. In this talk, I present a new method for predicting the electric-field-induced change in polarization using only the wavefunctions of only the initial and final states, based on finely subdividing the relevant phase change into gauge-invariant pieces. The underlying assumptions are automatically checked within the method and are valid for most known ferroelectrics, allowing the computation of switching polarization without the need to identify an explicit path or to perform calculations for intermediate states. The extension of this approach to the computation of other quantities expressed in terms of Berry curvature, notably topological invariants, will be discussed.

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Presenters

  • John Bonini

    Rutgers University, New Brunswick

Authors

  • John Bonini

    Rutgers University, New Brunswick

  • David Vanderbilt

    Department of Physics and Astronomy, Piscataway, NJ 08854, Rutgers University, Department of Physics and Astronomy, Rutgers University, New Brunswick, NJ, USA, Department of Physics & Astronomy, Rutgers University, Physics and Astronomy, Rutgers University, Department of Physics and Astronomy, Rutgers University, Department of Physics and Astronomy, Rutgers University, Piscataway, New Jersey 08854, USA, Department of Physics and Astronomy, Rutgers University, Piscataway, NJ, United States, Rutgers University, Physics, Rutgers University, Department of Physics and Astronomy, Rutgers University, New Brunswick, Rutgers University, New Brunswick

  • Karin M Rabe

    Department of Physics and Astronomy, Rutgers University, New Brunswick, NJ, USA, Rutgers University, New Brunswick, Department of Physics and Astronomy, Rutgers University, Piscataway, New Jersey 08854, USA, Dept. of Physics and Astronomy, Rutgers University, New Brunswick, Department of Physics and Astronomy, Rutgers University, Piscataway, NJ, United States, Department of Physics and Astronomy, Rutgers University, New Brunswick