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

Brunelli, Michela; Page, Katharine; Uemura, Yasutomo J.; Staunton, Julie B.; Billinge, Simon J. L.

doi:10.1103/PhysRevLett.116.197204

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

Journal Article · Wed May 11 00:00:00 EDT 2016 · Physical Review Letters

DOI:https://doi.org/10.1103/PhysRevLett.116.197204· OSTI ID:1253319

Brunelli, Michela ^[1]; Page, Katharine ^[2]; Uemura, Yasutomo J. ^[3]; Staunton, Julie B. ^[4]; Billinge, Simon J. L. ^[5]

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)

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.

View Accepted Manuscript (DOE)

View Accepted Manuscript (Publisher)

Cite

Export

Save

Research Organization:: Brookhaven National Laboratory (BNL), Upton, NY (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC00112704; AC52-06NA25396

OSTI ID:: 1253319

Alternate ID(s):: OSTI ID: 1252597

Report Number(s):: BNL-112116-2016-JA; PRLTAO; R&D Project: PM032; KC0202010

Journal Information:: Physical Review Letters, Vol. 116, Issue 19; ISSN 0031-9007

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 25 works

Citation information provided by
Web of Science

References (31)

Lanthanide contraction and magnetism in the heavy rare earth elements Hughes, I. D.; Däne, M.; Ernst, A. Nature, Vol. 446, Issue 7136 https://doi.org/10.1038/nature05668	journal	April 2007
Modelling of lattice and magnetic thermal disorder in manganese oxide Mellergård, A.; McGreevy, R. L.; Wannberg, A. Journal of Physics: Condensed Matter, Vol. 10, Issue 42 https://doi.org/10.1088/0953-8984/10/42/006	journal	October 1998
Onset of magnetic order in strongly-correlated systems from ab initio electronic structure calculations: application to transition metal oxides Hughes, I. D.; Däne, M.; Ernst, A. New Journal of Physics, Vol. 10, Issue 6 https://doi.org/10.1088/1367-2630/10/6/063010	journal	June 2008
Self-interaction correction to density-functional approximations for many-electron systems Perdew, J. P.; Zunger, Alex Physical Review B, Vol. 23, Issue 10, p. 5048-5079 https://doi.org/10.1103/physrevb.23.5048	journal	May 1981
Antiferromagnetism in the Face-Centered Cubic Lattice. II. Magnetic Properties of MnO Lines, M. E.; Jones, E. D. Physical Review, Vol. 139, Issue 4A https://doi.org/10.1103/physrev.139.a1313	journal	August 1965
Inelastic neutron scattering study of spin waves in MnO Kohgi, M.; Ishikawa, Y.; Endoh, Y. Solid State Communications, Vol. 11, Issue 2 https://doi.org/10.1016/0038-1098(72)90255-4	journal	July 1972
Local approach to electronic excitations in MnO, FeO, CoO, and NiO Takahashi, Manabu; Igarashi, Jun-ichi Physical Review B, Vol. 54, Issue 19 https://doi.org/10.1103/physrevb.54.13566	journal	November 1996
A first-principles theory of ferromagnetic phase transitions in metals Gyorffy, B. L.; Pindor, A. J.; Staunton, J. Journal of Physics F: Metal Physics, Vol. 15, Issue 6 https://doi.org/10.1088/0305-4608/15/6/018	journal	June 1985
Uniaxial Stress Experiments and Magnetoelastic Interactions in Manganese Oxide Bloch, D.; Maury, R. Physical Review B, Vol. 7, Issue 11 https://doi.org/10.1103/physrevb.7.4883	journal	June 1973
New Approach to the Theory of Superexchange Interactions Anderson, P. W. Physical Review, Vol. 115, Issue 1 https://doi.org/10.1103/PhysRev.115.2	journal	July 1959
Heisenberg exchange in the magnetic monoxides Harrison, Walter A. Physical Review B, Vol. 76, Issue 5 https://doi.org/10.1103/PhysRevB.76.054417	journal	August 2007
Tight-binding theory of manganese and iron oxides Harrison, Walter A. Physical Review B, Vol. 77, Issue 24 https://doi.org/10.1103/PhysRevB.77.245103	journal	June 2008
Structural, electronic, and magnetic properties of MnO Pask, J. E.; Singh, D. J.; Mazin, I. I. Physical Review B, Vol. 64, Issue 2 https://doi.org/10.1103/PhysRevB.64.024403	journal	June 2001
Exchange coupling in transition metal monoxides: Electronic structure calculations Fischer, Guntram; Däne, Markus; Ernst, Arthur Physical Review B, Vol. 80, Issue 1 https://doi.org/10.1103/PhysRevB.80.014408	journal	July 2009
Accurate Band Gaps of Semiconductors and Insulators with a Semilocal Exchange-Correlation Potential Tran, Fabien; Blaha, Peter Physical Review Letters, Vol. 102, Issue 22 https://doi.org/10.1103/PhysRevLett.102.226401	journal	June 2009
Electronic Entanglement in Late Transition Metal Oxides Thunström, Patrik; Di Marco, Igor; Eriksson, Olle Physical Review Letters, Vol. 109, Issue 18 https://doi.org/10.1103/PhysRevLett.109.186401	journal	October 2012
First-principles calculations of dynamical screened interactions for the transition metal oxides $M$ O ( $M$ =Mn, Fe, Co, Ni) Sakuma, R.; Aryasetiawan, F. Physical Review B, Vol. 87, Issue 16 https://doi.org/10.1103/PhysRevB.87.165118	journal	April 2013
Convergence of quasiparticle self-consistent $G W$ calculations of transition-metal monoxides Das, Suvadip; Coulter, John E.; Manousakis, Efstratios Physical Review B, Vol. 91, Issue 11 https://doi.org/10.1103/PhysRevB.91.115105	journal	March 2015
Magnetic Structure of MnO at 10 K from Total Neutron Scattering Data Goodwin, Andrew L.; Tucker, Matthew G.; Dove, Martin T. Physical Review Letters, Vol. 96, Issue 4 https://doi.org/10.1103/PhysRevLett.96.047209	journal	February 2006
Magnetic structure determination from the magnetic pair distribution function (mPDF): ground state of MnO Frandsen, Benjamin A.; Billinge, Simon J. L. Acta Crystallographica Section A Foundations and Advances, Vol. 71, Issue 3, p. 325-334 https://doi.org/10.1107/S205327331500306X	journal	April 2015
Magnetic pair distribution function analysis of local magnetic correlations Frandsen, Benjamin A.; Yang, Xiaohao; Billinge, Simon J. L. Acta Crystallographica Section A Foundations and Advances, Vol. 70, Issue 1, p. 3-11 https://doi.org/10.1107/S2053273313033081	journal	December 2013
Self-interaction correction in multiple scattering theory Lüders, M.; Ernst, A.; Däne, M. Physical Review B, Vol. 71, Issue 20 https://doi.org/10.1103/PhysRevB.71.205109	journal	May 2005
PDFgetN : a user-friendly program to extract the total scattering structure factor and the pair distribution function from neutron powder diffraction data Peterson, P. F.; Gutmann, M.; Proffen, Th. Journal of Applied Crystallography, Vol. 33, Issue 4 https://doi.org/10.1107/S0021889800007123	journal	August 2000
Complex modeling: a strategy and software program for combining multiple information sources to solve ill posed structure and nanostructure inverse problems Juhás, Pavol; Farrow, Christopher L.; Yang, Xiaohao Acta Crystallographica Section A Foundations and Advances, Vol. 71, Issue 6, p. 562-568 https://doi.org/10.1107/S2053273315014473	journal	September 2015
Positive muon spin precession in magnetic oxides MnO and V2O3; local fields and phase transition Uemura, Y. J.; Yamazaki, T.; Kitaoka, Y. Hyperfine Interactions, Vol. 17, Issue 1-4 https://doi.org/10.1007/BF02065922	journal	January 1984
Neutron Diffraction by Paramagnetic and Antiferromagnetic Substances Shull, C. G.; Strauser, W. A.; Wollan, E. O. Physical Review, Vol. 83, Issue 2 https://doi.org/10.1103/PhysRev.83.333	journal	July 1951
Spin correlations in $MnO$ Blech, I. A.; Averbach, B. L. Physics Physique Fizika, Vol. 1, Issue 1 https://doi.org/10.1103/PhysicsPhysiqueFizika.1.31	journal	July 1964
Complex Magnetism of Lanthanide Intermetallics and the Role of their Valence Electrons: Ab Initio Theory and Experiment Petit, L.; Paudyal, D.; Mudryk, Y. Physical Review Letters, Vol. 115, Issue 20 https://doi.org/10.1103/PhysRevLett.115.207201	journal	November 2015
Onsager cavity fields in itinerant-electron paramagnets Staunton, J. B.; Gyorffy, B. L. Physical Review Letters, Vol. 69, Issue 2 https://doi.org/10.1103/PhysRevLett.69.371	journal	July 1992
Nyquist-Shannon sampling theorem applied to refinements of the atomic pair distribution function Farrow, Christopher L.; Shaw, Margaret; Kim, Hyunjeong Physical Review B, Vol. 84, Issue 13 https://doi.org/10.1103/PhysRevB.84.134105	journal	October 2011
Spin waves in MnO; from 4°K to temperatures close to TN Pepy, G. Journal of Physics and Chemistry of Solids, Vol. 35, Issue 3 https://doi.org/10.1016/S0022-3697(74)80037-5	journal	January 1974

Cited By (3)

A “non-dynamical” way of describing room-temperature paramagnetic manganese oxide Yoon, Sangmoon; Kang, Seoung-Hun; Lee, Sangmin Physical Chemistry Chemical Physics, Vol. 21, Issue 29 https://doi.org/10.1039/c9cp00280d	journal	January 2019
A suite-level review of the neutron powder diffraction instruments at Oak Ridge National Laboratory Calder, S.; An, K.; Boehler, R. Review of Scientific Instruments, Vol. 89, Issue 9 https://doi.org/10.1063/1.5033906	journal	September 2018
Nanoscale degeneracy lifting in a geometrically frustrated antiferromagnet Frandsen, Benjamin A.; Bozin, Emil S.; Aza, Eleni arXiv https://doi.org/10.48550/arxiv.2001.09917	text	January 2020

Similar Records

Ab initio quantum Monte Carlo calculations of spin superexchange in cuprates: the benchmarking case of Ca2CuO3

Journal Article · Wed Jan 01 00:00:00 EST 2014 · Physical Review. X · OSTI ID:1253319

Foyevtsova, Kateryna; Krogel, Jaron T; Kim, Jeongnim; +3 more

Complex Magnetism of Lanthanide Intermetallics and the Role of their Valence Electrons: Ab Initio Theory and Experiment

Journal Article · Mon Nov 09 00:00:00 EST 2015 · Physical Review Letters · OSTI ID:1253319

Petit, L.; Paudyal, D.; Mudryk, Y.; +6 more

Ab Initio Full Cell

G W + DMFT

for Correlated Materials

Journal Article · Tue Apr 06 00:00:00 EDT 2021 · Physical Review. X · OSTI ID:1253319

Zhu, Tianyu; Chan, Garnet Kin-Lic

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY

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

Citation Formats

References (31)

Cited By (3)

Similar Records

Related Subjects