Construction of First Principle Based Adiabatic and Diabatic Hamiltonian for TiO${}_6^{8-}$ unit of BaTiO${}_3$ Crystal: Photoemission Spectra and Ferroelectricity

Mantu Kumar Sah, Soumya Mukherjee, Satyam Ravi +1

The ferroelectric property of BaTiO${}_3$ crystal arises from the strong Pseudo Jahn-Teller (PJT) interactions between the non-degenerate ground electronic state, ${}^1{A}_{1g}$ and the…