Dresden 2026 – scientific programme
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FM: Fachverband Funktionsmaterialien
FM 4: Focus Session: (Anti)ferroic states – Non-conventional states I
FM 4.3: Talk
Monday, March 9, 2026, 15:45–16:00, BEY/0138
Influence of Different Transition-Metal defect Dipoles on Polarization Rotation in BaTiO3 — •Aldo Raeliarijaona1, Ronald E. Cohen2, and Anna Grünebohm1 — 1Ruhr-Universität, Bochum,Germany — 2Carnegie Institution for Science, Washington D.C., U.S.A
Ferroelectric materials are an important class of materials for various technological applications such as non-volatile random-access memory mainly due to spontaneous electric polarization. Key ferroelectric property is the switching mechanism induced by an electric field. However, defect dipoles in ferroelectrics can act like a bias field or restoring forces to rotation of the polarization after an electric field has been applied and then removed. Using first-principles molecular dynamics, we compare polarization rotation induced by defect dipoles, in which divalent transition metal dopants on the perovskite B-site couple with neighboring oxygen vacancies, in the archetypical ferroelectric BaTiO3. We compare the effects of Cu2+, Mn2+, and Fe2+ dopants. We find that copper is much more efficient at enhancing electromechanical coupling or restoring polarization direction, over manganese or iron. We relate this effect of chemistry to the shape and bonding of the transition metal cations.
Keywords: BaTiO3; Defect dipole