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Nature of Structural Changes Near the Magnetic Ordering Temperature in Small-Ion Rare Earth Perovskites RMnO3

Detailed structural measurements were conducted on a new perovskite, ScMnO3, and on orthorhombic LuMnO3. Complementary density functional theory (DFT) calculations were carried out, and predict that ScMnO3 possesses E-phase magnetic order at low temperature with displacements of the Mn sites (relative to the high temperature state) of ~0.07 Å, compared to ~ 0.04 Å predicted for LuMnO3. However, detailed local, intermediate and long-range structural measurements by x-ray pair distribution function analysis, single crystal x-ray diffraction and x-ray absorption spectroscopy, find no local or long- range distortions on crossing into the low temperature E-phase of the magnetically ordered state. The measurements place upper limits on any structural changes to be at most one order of magnitude lower than density functional theory predictions and suggest that this theoretical approach does not properly account for the spin-lattice coupling in these oxides and may possibly predict the incorrect magnetic order at low temperatures. The results suggest that the electronic contribution to the electrical polarization dominates and should be properly treated in theoretical models.