Verification of Anderson superexchange in MnO via magnetic pair distribution function analysis and ab initio theory
Abstract
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.
- Authors:
-
- European Synchrotron Radiation Facility (ESRF), Grenoble (France)
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Columbia Univ., New York, NY (United States)
- Univ. of Warwick, Coventry (United Kingdom)
- Brookhaven National Lab. (BNL), Upton, NY (United States); Columbia Univ., New York, NY (United States)
- Publication Date:
- Research Org.:
- Brookhaven National Laboratory (BNL), Upton, NY (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1253319
- Alternate Identifier(s):
- OSTI ID: 1252597
- Report Number(s):
- BNL-112116-2016-JA
Journal ID: ISSN 0031-9007; PRLTAO; R&D Project: PM032; KC0202010
- Grant/Contract Number:
- SC00112704; AC52-06NA25396
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review Letters
- Additional Journal Information:
- Journal Volume: 116; Journal Issue: 19; Journal ID: ISSN 0031-9007
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
Citation Formats
Benjamin A. Frandsen, Brunelli, Michela, Page, Katharine, Uemura, Yasutomo J., Staunton, Julie B., and Billinge, Simon J. L. Verification of Anderson superexchange in MnO via magnetic pair distribution function analysis and ab initio theory. United States: N. p., 2016.
Web. doi:10.1103/PhysRevLett.116.197204.
Benjamin A. Frandsen, Brunelli, Michela, Page, Katharine, Uemura, Yasutomo J., Staunton, Julie B., & Billinge, Simon J. L. Verification of Anderson superexchange in MnO via magnetic pair distribution function analysis and ab initio theory. United States. https://doi.org/10.1103/PhysRevLett.116.197204
Benjamin A. Frandsen, Brunelli, Michela, Page, Katharine, Uemura, Yasutomo J., Staunton, Julie B., and Billinge, Simon J. L. Wed .
"Verification of Anderson superexchange in MnO via magnetic pair distribution function analysis and ab initio theory". United States. https://doi.org/10.1103/PhysRevLett.116.197204. https://www.osti.gov/servlets/purl/1253319.
@article{osti_1253319,
title = {Verification of Anderson superexchange in MnO via magnetic pair distribution function analysis and ab initio theory},
author = {Benjamin A. Frandsen and Brunelli, Michela and Page, Katharine and Uemura, Yasutomo J. and Staunton, Julie B. and Billinge, Simon J. L.},
abstractNote = {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.},
doi = {10.1103/PhysRevLett.116.197204},
journal = {Physical Review Letters},
number = 19,
volume = 116,
place = {United States},
year = {Wed May 11 00:00:00 EDT 2016},
month = {Wed May 11 00:00:00 EDT 2016}
}
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Works referenced in this record:
Lanthanide contraction and magnetism in the heavy rare earth elements
journal, April 2007
- Hughes, I. D.; Däne, M.; Ernst, A.
- Nature, Vol. 446, Issue 7136
Modelling of lattice and magnetic thermal disorder in manganese oxide
journal, October 1998
- Mellergård, A.; McGreevy, R. L.; Wannberg, A.
- Journal of Physics: Condensed Matter, Vol. 10, Issue 42
Onset of magnetic order in strongly-correlated systems from ab initio electronic structure calculations: application to transition metal oxides
journal, June 2008
- Hughes, I. D.; Däne, M.; Ernst, A.
- New Journal of Physics, Vol. 10, Issue 6
Self-interaction correction to density-functional approximations for many-electron systems
journal, May 1981
- Perdew, J. P.; Zunger, Alex
- Physical Review B, Vol. 23, Issue 10, p. 5048-5079
Antiferromagnetism in the Face-Centered Cubic Lattice. II. Magnetic Properties of MnO
journal, August 1965
- Lines, M. E.; Jones, E. D.
- Physical Review, Vol. 139, Issue 4A
Inelastic neutron scattering study of spin waves in MnO
journal, July 1972
- Kohgi, M.; Ishikawa, Y.; Endoh, Y.
- Solid State Communications, Vol. 11, Issue 2
Local approach to electronic excitations in MnO, FeO, CoO, and NiO
journal, November 1996
- Takahashi, Manabu; Igarashi, Jun-ichi
- Physical Review B, Vol. 54, Issue 19
A first-principles theory of ferromagnetic phase transitions in metals
journal, June 1985
- Gyorffy, B. L.; Pindor, A. J.; Staunton, J.
- Journal of Physics F: Metal Physics, Vol. 15, Issue 6
Uniaxial Stress Experiments and Magnetoelastic Interactions in Manganese Oxide
journal, June 1973
- Bloch, D.; Maury, R.
- Physical Review B, Vol. 7, Issue 11
New Approach to the Theory of Superexchange Interactions
journal, July 1959
- Anderson, P. W.
- Physical Review, Vol. 115, Issue 1
Heisenberg exchange in the magnetic monoxides
journal, August 2007
- Harrison, Walter A.
- Physical Review B, Vol. 76, Issue 5
Tight-binding theory of manganese and iron oxides
journal, June 2008
- Harrison, Walter A.
- Physical Review B, Vol. 77, Issue 24
Structural, electronic, and magnetic properties of MnO
journal, June 2001
- Pask, J. E.; Singh, D. J.; Mazin, I. I.
- Physical Review B, Vol. 64, Issue 2
Exchange coupling in transition metal monoxides: Electronic structure calculations
journal, July 2009
- Fischer, Guntram; Däne, Markus; Ernst, Arthur
- Physical Review B, Vol. 80, Issue 1
Accurate Band Gaps of Semiconductors and Insulators with a Semilocal Exchange-Correlation Potential
journal, June 2009
- Tran, Fabien; Blaha, Peter
- Physical Review Letters, Vol. 102, Issue 22
Electronic Entanglement in Late Transition Metal Oxides
journal, October 2012
- Thunström, Patrik; Di Marco, Igor; Eriksson, Olle
- Physical Review Letters, Vol. 109, Issue 18
First-principles calculations of dynamical screened interactions for the transition metal oxides O ( =Mn, Fe, Co, Ni)
journal, April 2013
- Sakuma, R.; Aryasetiawan, F.
- Physical Review B, Vol. 87, Issue 16
Convergence of quasiparticle self-consistent calculations of transition-metal monoxides
journal, March 2015
- Das, Suvadip; Coulter, John E.; Manousakis, Efstratios
- Physical Review B, Vol. 91, Issue 11
Magnetic Structure of MnO at 10 K from Total Neutron Scattering Data
journal, February 2006
- Goodwin, Andrew L.; Tucker, Matthew G.; Dove, Martin T.
- Physical Review Letters, Vol. 96, Issue 4
Magnetic structure determination from the magnetic pair distribution function (mPDF): ground state of MnO
journal, April 2015
- Frandsen, Benjamin A.; Billinge, Simon J. L.
- Acta Crystallographica Section A Foundations and Advances, Vol. 71, Issue 3, p. 325-334
Magnetic pair distribution function analysis of local magnetic correlations
journal, December 2013
- Frandsen, Benjamin A.; Yang, Xiaohao; Billinge, Simon J. L.
- Acta Crystallographica Section A Foundations and Advances, Vol. 70, Issue 1, p. 3-11
Self-interaction correction in multiple scattering theory
journal, May 2005
- Lüders, M.; Ernst, A.; Däne, M.
- Physical Review B, Vol. 71, Issue 20
PDFgetN : a user-friendly program to extract the total scattering structure factor and the pair distribution function from neutron powder diffraction data
journal, August 2000
- Peterson, P. F.; Gutmann, M.; Proffen, Th.
- Journal of Applied Crystallography, Vol. 33, Issue 4
Complex modeling: a strategy and software program for combining multiple information sources to solve ill posed structure and nanostructure inverse problems
journal, September 2015
- Juhás, Pavol; Farrow, Christopher L.; Yang, Xiaohao
- Acta Crystallographica Section A Foundations and Advances, Vol. 71, Issue 6, p. 562-568
Positive muon spin precession in magnetic oxides MnO and V2O3; local fields and phase transition
journal, January 1984
- Uemura, Y. J.; Yamazaki, T.; Kitaoka, Y.
- Hyperfine Interactions, Vol. 17, Issue 1-4
Neutron Diffraction by Paramagnetic and Antiferromagnetic Substances
journal, July 1951
- Shull, C. G.; Strauser, W. A.; Wollan, E. O.
- Physical Review, Vol. 83, Issue 2
Spin correlations in
journal, July 1964
- Blech, I. A.; Averbach, B. L.
- Physics Physique Fizika, Vol. 1, Issue 1
Complex Magnetism of Lanthanide Intermetallics and the Role of their Valence Electrons: Ab Initio Theory and Experiment
journal, November 2015
- Petit, L.; Paudyal, D.; Mudryk, Y.
- Physical Review Letters, Vol. 115, Issue 20
Onsager cavity fields in itinerant-electron paramagnets
journal, July 1992
- Staunton, J. B.; Gyorffy, B. L.
- Physical Review Letters, Vol. 69, Issue 2
Nyquist-Shannon sampling theorem applied to refinements of the atomic pair distribution function
journal, October 2011
- Farrow, Christopher L.; Shaw, Margaret; Kim, Hyunjeong
- Physical Review B, Vol. 84, Issue 13
Spin waves in MnO; from 4°K to temperatures close to TN
journal, January 1974
- Pepy, G.
- Journal of Physics and Chemistry of Solids, Vol. 35, Issue 3
Works referencing / citing this record:
A “non-dynamical” way of describing room-temperature paramagnetic manganese oxide
journal, January 2019
- Yoon, Sangmoon; Kang, Seoung-Hun; Lee, Sangmin
- Physical Chemistry Chemical Physics, Vol. 21, Issue 29
A suite-level review of the neutron powder diffraction instruments at Oak Ridge National Laboratory
journal, September 2018
- Calder, S.; An, K.; Boehler, R.
- Review of Scientific Instruments, Vol. 89, Issue 9
Nanoscale degeneracy lifting in a geometrically frustrated antiferromagnet
text, January 2020
- Frandsen, Benjamin A.; Bozin, Emil S.; Aza, Eleni
- arXiv