First Principles Calculation of the Shift Current Photovoltaic Effect in Ferroelectrics

We calculate the bulk photovoltaic response of the ferroelectrics BaTiO(3) and PbTiO(3) from first principles by applying the "shift current" theory to the electronic structure from density functional theory. The first principles results for BaTiO(3) reproduce experimental photocurrent direction and magnitude as a function of light frequency, as well as the dependence of current on light polarization, demonstrating that shift current is the dominant mechanism of the bulk photovoltaic effect in BaTiO(3). Additionally, we analyze the relationship between response and material properties in detail. Photocurrent does not depend simply or strongly on the magnitude of material polarization, as has been previously…

• OO
  Office of Naval Research