A new functional-independent DFT workflow computes the clamped Pockels tensor of tetragonal BaTiO3 and finds that the largest coefficient r51 rises steeply as the local titanium off-centering decreases.
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Ab initio functional-independent calculations of the clamped Pockels tensor of tetragonal barium titanate
A new functional-independent DFT workflow computes the clamped Pockels tensor of tetragonal BaTiO3 and finds that the largest coefficient r51 rises steeply as the local titanium off-centering decreases.