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

• URL: http://arxiv.org/abs/2505.02143v1
• Date: Sun, 04 May 2025 15:10:54 GMT
• Title: Construction of First Principle Based Adiabatic and Diabatic Hamiltonian for TiO$_6^{8-}$ unit of BaTiO$_3$ Crystal: Photoemission Spectra and Ferroelectricity
• Authors: Mantu Kumar Sah, Soumya Mukherjee, Satyam Ravi, Satrajit Adhikari,
• Abstract summary: ferroelectric property of BaTiO$_3$ crystal arises from the strong Pseudo Jahn-Teller (PJT) interactions.<n>For the first time, we compute textitab initio adiabatic potential energy surfaces (PESs) and non-adiabatic coupling terms (NACTs)
• Score: 2.3749120526936465
• License: http://arxiv.org/licenses/nonexclusive-distrib/1.0/
• Abstract: The ferroelectric property of BaTiO$_3$ crystal arises from the strong Pseudo Jahn-Teller (PJT) interactions between the non-degenerate ground electronic state, $^1A_{1g}$ and the degenerate $^1T_{1u}$ symmetry states through the nuclear distortions of $t_{1u}$ modes in TiO$_6^{8-}$ unit. In a $d^0$ electronic configuration of $Ti^{4+}$ ion, the PJT interaction leads to a stabilization effect, which has been explored using Beyond Born-Oppenheimer (BBO) theory. The $^1T_{1u}$ excited states form a three-state degeneracy, exhibiting feeble Jahn-Teller (JT) distortions over the $t_{2g}$ planes. For the first time, we compute \textit{ab initio} adiabatic potential energy surfaces (PESs) and non-adiabatic coupling terms (NACTs), and thereafter, diabatic PESs and couplings for the perovskite unit, TiO$_6^{8-}$. Using a Time-Dependent Discrete Variable Representation (TDDVR) approach, the theoretical photoemission spectra exhibit good agreement with the experimental ones. Moreover, the experimental observation on order parameter associated with ferroelectric properties of BaTiO$_3$ crystal show close resemblance with present and other theoretical predictions.

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