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Title: Verification of Anderson superexchange in MnO via magnetic pair distribution function analysis and ab initio theory

Here, we present a temperature-dependent atomic and magnetic pair distribution function (PDF) analysis of neutron total scattering measurements of antiferromagnetic MnO, an archetypal strongly correlated transition-metal oxide. The known antiferromagnetic ground-state structure fits the low-temperature data closely with refined parameters that agree with conventional techniques, confirming the reliability of the newly developed magnetic PDF method. The measurements performed in the paramagnetic phase reveal significant short-range magnetic correlations on a ~1 nm length scale that differ substantially from the low-temperature long-range spin arrangement. Ab initio calculations using a self-interaction-corrected local spin density approximation of density functional theory predict magnetic interactions dominated by Anderson superexchange and reproduce the measured short-range magnetic correlations to a high degree of accuracy. Further calculations simulating an additional contribution from a direct exchange interaction show much worse agreement with the data. Furthermore, the Anderson superexchange model for MnO is thus verified by experimentation and confirmed by ab initio theory.
;  [1] ;  [2] ;  [3] ;  [4] ;  [5]
  1. European Synchrotron Radiation Facility (ESRF), Grenoble (France)
  2. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
  3. Columbia Univ., New York, NY (United States)
  4. Univ. of Warwick, Coventry (United Kingdom)
  5. Brookhaven National Lab. (BNL), Upton, NY (United States); Columbia Univ., New York, NY (United States)
Publication Date:
OSTI Identifier:
Report Number(s):
Journal ID: ISSN 0031-9007; PRLTAO; R&D Project: PM032; KC0202010
Grant/Contract Number:
SC00112704; AC52-06NA25396
Accepted Manuscript
Journal Name:
Physical Review Letters
Additional Journal Information:
Journal Volume: 116; Journal Issue: 19; Journal ID: ISSN 0031-9007
American Physical Society (APS)
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