• Accepted Paper

Electron polaron at neutral 180∘ domain wall in PbTiO3: Stability, trapping energies, and transverse polarization

Mohammad Amirabbasi, Jochen Rohrer, and Karsten Albe

Phys. Rev. Materials - Accepted 25 September, 2026

DOI: https://doi.org/10.1103/fpsj-5g81

Abstract

We use density-functional theory with a Hubbard correction to investigate Ti-centered electron polarons at neutral PbO-centered 180∘ domain walls in tetragonal . The Hubbard parameter for Ti 3d states is determined using the finite-size-corrected polaronic energy-level alignment procedure, yielding stable electron-polaron formation in bulk PbTiO3 with a trapping energy of $-0.06eV.Inthedomain−wallsupercell,theexcesselectronlocalizesonaTisiteandformsaTi^{3+}$ center with an occupied in-gap dxy state. Comparison of bulk-like and near-wall Ti sites shows that their trapping energies differ by only about 0.01 eV, indicating that this neutral domain wall does not provide a significant thermodynamic driving force for electron-polaron segregation. While the Ising-like reversal of the out-of-plane polarization is preserved, the localized electron induces a finite transverse polarization component normal to the wall, enhancing a local N'eel-like distortion that is strongest when the polaron is located at the wall. These results show that neutral 180∘ domain walls in PbTiO3 do not substantially alter the stability of Ti-centered electron polarons, but they can couple to the polaron-induced lattice distortion through a localized transverse polarization response.

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