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We calculate the bulk photovoltaic response of the ferroelectrics BaTiO$_3$and PbTiO$_3$ from first principles by applying "shift current" theory to theelectronic structure from density functional theory. The first principlesresults for BaTiO$_3$ reproduce eperimental photocurrent direction andmagnitude as a function of light frequency, as well as the dependence ofcurrent on light polarization, demonstrating that shift current is the dominantmechanism of the bulk photovoltaic effect in BaTiO$_3$. Additionally, weanalyze the relationship between response and material properties in detail.The photocurrent does not depend simply or strongly on the magnitude ofmaterial polarization, as has been previously assumed; instead, electronicstates with delocalized, covalent bonding that is highly asymmetric along thecurrent direction are required for strong shift current enhancements. Thecomplexity of the response dependence on both external and material parameterssuggests applications not only in solar energy conversion, but tophotocatalysis and sensor and switch type devices as well.

First principles calculations of the Shift Current Bulk Photovoltaic Effect in Ferroelectrics