TY - JOUR
T1 - Switchable Electric Dipole from Polaron Localization in Dielectric Crystals
AU - Morita, Kazuki
AU - Kumagai, Yu
AU - Oba, Fumiyasu
AU - Walsh, Aron
N1 - Funding Information:
Funding was received from the Yoshida Scholarship Foundation and Japan Student Services Organization. This work was also supported by the core-to-core collaboration funded by EPSRC (EP/R034540-1) and JSPS (JPJSCCA20180006). Via our membership of the UK’s HEC Materials Chemistry Consortium, funded by EPSRC (EP/L000202 and EP/P020194), this work used the ARCHER2 Supercomputing Service.
Publisher Copyright:
© 2022 American Physical Society.
PY - 2022/7/1
Y1 - 2022/7/1
N2 - Ferroelectricity in crystals is associated with the displacement of ions or rotations of polar units. Here we consider the dipole created by donor doping (D+) and the corresponding bound polaron (e-). A dipole of 6.15 Debye is predicted, from Berry phase analysis, in the Ruddlesden-Popper phase of Sr3Ti2O7. A characteristic double-well potential is formed, which persists for high doping densities. The effective Hubbard U interaction can vary the defect state from metallic, a two-dimensional polaron, through to a zero-dimensional polaron. The ferroelectriclike behavior reported here is localized and distinct from conventional spontaneous lattice polarization.
AB - Ferroelectricity in crystals is associated with the displacement of ions or rotations of polar units. Here we consider the dipole created by donor doping (D+) and the corresponding bound polaron (e-). A dipole of 6.15 Debye is predicted, from Berry phase analysis, in the Ruddlesden-Popper phase of Sr3Ti2O7. A characteristic double-well potential is formed, which persists for high doping densities. The effective Hubbard U interaction can vary the defect state from metallic, a two-dimensional polaron, through to a zero-dimensional polaron. The ferroelectriclike behavior reported here is localized and distinct from conventional spontaneous lattice polarization.
UR - http://www.scopus.com/inward/record.url?scp=85134428923&partnerID=8YFLogxK
U2 - 10.1103/PhysRevLett.129.017601
DO - 10.1103/PhysRevLett.129.017601
M3 - Article
C2 - 35841557
AN - SCOPUS:85134428923
SN - 0031-9007
VL - 129
JO - Physical Review Letters
JF - Physical Review Letters
IS - 1
M1 - 017601
ER -