DFPT-based DFT+U+V with a carefully chosen Hubbard manifold reproduces birefringence in BaTiO3, LiNbO3, KNbO3 and PbTiO3, and predicts strong anisotropy enhancement in Bi-Mn doped BaTiO3.
Birefringence of lead titanate (PbTiO3)
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Optical Anisotropy and Phase Matching in Non-Centrosymmetric Perovskite Oxides from DFT+U and DFT+U+V Functionals
DFPT-based DFT+U+V with a carefully chosen Hubbard manifold reproduces birefringence in BaTiO3, LiNbO3, KNbO3 and PbTiO3, and predicts strong anisotropy enhancement in Bi-Mn doped BaTiO3.