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Title: Absence of Significant Structural Changes Near the Magnetic Ordering Temperature in Small-ion Rare Earth Perovskite RMnO3

The detailed structural measurements on multiple length scales were conducted on a new perovskite phase of ScMnO3, and on orthorhombic LuMnO3 as a benchmark. 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. Our measurements place upper limits on any structural changes to be at most one order of magnitude lower than DFT 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 more accurately treated in theoretical models.
Authors:
 [1] ;  [1] ;  [1] ;  [2] ;  [3] ;  [1]
  1. New Jersey Inst. of Technology, Newark, NJ (United States)
  2. Brookhaven National Lab. (BNL), Upton, NY (United States)
  3. Argonne National Lab. (ANL), Argonne, IL (United States)
Publication Date:
OSTI Identifier:
1228898
Report Number(s):
BNL--110973-2015-JA
Journal ID: ISSN 0953-8984
DOE Contract Number:
SC00112704
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Physics. Condensed Matter; Journal Volume: 26; Journal Issue: 49
Publisher:
IOP Publishing
Research Org:
Brookhaven National Laboratory (BNL), Upton, NY (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND TECHNOLOGY