Ab initio functional-independent calculations of the clamped Pockels tensor of tetragonal barium titanate
Published in Physical Review B, 2025
By combining finite electric fields and finite displacements, the clamped Pockels (electro-optic) tensor of tetragonal BaTiO3 is computed from first principles independently of the chosen exchange-correlation functional, and benchmarked against experiment.
Recommended citation: V. de Mestral, L. Bastonero, M. Kotiuga, M. Mladenovic, N. Marzari, and M. Luisier, Ab initio functional-independent calculations of the clamped Pockels tensor of tetragonal barium titanate, Phys. Rev. B 111, 184306 (2025).
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