Search Menu
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information
Search Scholarly Publications

Title: Ferromagnetic superexchange in insulating Cr2MoO6 by controlling orbital hybridization

Abstract

We report the magnetic and electronic structures of the newly synthesized inverse-trirutile compound Cr2MoO6. Despite the same crystal symmetry and similar bond-lengths and bond-angles to Cr2TeO6, Cr2MoO6 possesses a magnetic structure of the Cr2MoO6 type, different from that seen in Cr2TeO6. Ab-initio electronic structure calculations show that the sign and strength of the Cr-O-Cr exchange coupling is strongly influenced by the hybridization between Mo 4d and O 2p orbitals. This result further substantiates our recently proposed mechanism for tuning the exchange interaction between two magnetic atoms by modifying the electronic states of the non-magnetic atoms in the exchange path through orbital hybridization. This approach is fundamentally different from the conventional methods of controlling the exchange interaction by either carrier injection or through structural distortions.

Authors:
 [1];  [1];  [2];  [3];  [4];  [5];  [5];  [1];  [3];  [1];  [1]
+ Show Author Affiliations
  1. Michigan State Univ., East Lansing, MI (United States)
  2. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
  3. Univ. of Tennessee, Knoxville, TN (United States)
  4. Chinese Academy of Sciences (CAS), Beijing (China); Univ. of Tokyo, Kashiwa (Japan)
  5. Univ. of Tokyo, Kashiwa (Japan)
Publication Date:
Research Org.:
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). High Flux Isotope Reactor (HFIR)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1215577
Alternate Identifier(s):
OSTI ID: 1215459
Grant/Contract Number:  
AC05-00OR22725
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review. B, Condensed Matter and Materials Physics
Additional Journal Information:
Journal Volume: 92; Journal Issue: 9; Journal ID: ISSN 1098-0121
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY

Citation Formats

Zhu, M., Do, D., Dela Cruz, Clarina R., Dun, Zhiling, Cheng, J. -G., Goto, H., Uwatoko, Yoshiya, Zou, T., Zhou, Haidon D., Mahanti, Subhendra D., and Ke, Xianglin. Ferromagnetic superexchange in insulating Cr2MoO6 by controlling orbital hybridization. United States: N. p., 2015. Web. doi:10.1103/PhysRevB.92.094419.
Copy to clipboard
Zhu, M., Do, D., Dela Cruz, Clarina R., Dun, Zhiling, Cheng, J. -G., Goto, H., Uwatoko, Yoshiya, Zou, T., Zhou, Haidon D., Mahanti, Subhendra D., & Ke, Xianglin. Ferromagnetic superexchange in insulating Cr2MoO6 by controlling orbital hybridization. United States. https://doi.org/10.1103/PhysRevB.92.094419
Copy to clipboard
Zhu, M., Do, D., Dela Cruz, Clarina R., Dun, Zhiling, Cheng, J. -G., Goto, H., Uwatoko, Yoshiya, Zou, T., Zhou, Haidon D., Mahanti, Subhendra D., and Ke, Xianglin. Fri . "Ferromagnetic superexchange in insulating Cr2MoO6 by controlling orbital hybridization". United States. https://doi.org/10.1103/PhysRevB.92.094419. https://www.osti.gov/servlets/purl/1215577.
Copy to clipboard
@article{osti_1215577,
title = {Ferromagnetic superexchange in insulating Cr2MoO6 by controlling orbital hybridization},
author = {Zhu, M. and Do, D. and Dela Cruz, Clarina R. and Dun, Zhiling and Cheng, J. -G. and Goto, H. and Uwatoko, Yoshiya and Zou, T. and Zhou, Haidon D. and Mahanti, Subhendra D. and Ke, Xianglin},
abstractNote = {We report the magnetic and electronic structures of the newly synthesized inverse-trirutile compound Cr2MoO6. Despite the same crystal symmetry and similar bond-lengths and bond-angles to Cr2TeO6, Cr2MoO6 possesses a magnetic structure of the Cr2MoO6 type, different from that seen in Cr2TeO6. Ab-initio electronic structure calculations show that the sign and strength of the Cr-O-Cr exchange coupling is strongly influenced by the hybridization between Mo 4d and O 2p orbitals. This result further substantiates our recently proposed mechanism for tuning the exchange interaction between two magnetic atoms by modifying the electronic states of the non-magnetic atoms in the exchange path through orbital hybridization. This approach is fundamentally different from the conventional methods of controlling the exchange interaction by either carrier injection or through structural distortions.},
doi = {10.1103/PhysRevB.92.094419},
journal = {Physical Review. B, Condensed Matter and Materials Physics},
number = 9,
volume = 92,
place = {United States},
year = {Fri Sep 11 00:00:00 EDT 2015},
month = {Fri Sep 11 00:00:00 EDT 2015}
}
Copy to clipboard
Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
https://doi.org/10.1103/PhysRevB.92.094419
Copyright Statement
Other availability
Search WorldCat Search WorldCat to find libraries that may hold this journal
Citation Metrics:
Cited by: 13 works
Citation information provided by
Web of Science
Save / Share:
Export Metadata
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.

Works referenced in this record:

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996

Geometrical frustration
journal, February 2006

  • Moessner, Roderich; Ramirez, Arthur P.
  • Physics Today, Vol. 59, Issue 2
  • DOI: 10.1063/1.2186278

Magnetic exchange interactions within binuclear entities of chromium III
journal, October 1979

Exchange Mechanisms in Europium Chalcogenides
journal, May 1970

  • Kasuya, T.
  • IBM Journal of Research and Development, Vol. 14, Issue 3
  • DOI: 10.1147/rd.143.0214

Determination of the magnetization distribution in Cr 2 O 3 using spherical neutron polarimetry
journal, February 2002

  • Brown, P. J.; Forsyth, J. B.; Lelièvre-Berna, E.
  • Journal of Physics: Condensed Matter, Vol. 14, Issue 8
  • DOI: 10.1088/0953-8984/14/8/323

Impact of lattice distortion and electron doping on α-MoO3 electronic structure
journal, November 2014

  • Huang, Peng-Ru; He, Yao; Cao, Chao
  • Scientific Reports, Vol. 4, Issue 1
  • DOI: 10.1038/srep07131

Spin fluctuations and covalence in neutron Bragg scattering from YBa 2 Cu 3 O 6 and La 2 CuO 4
journal, April 1991

  • Kaplan, T. A.; Mahanti, S. D.
  • Journal of Applied Physics, Vol. 69, Issue 8
  • DOI: 10.1063/1.348039

Synthese de quelques oxydes mixtes de type A6+B23+O6 en milieu hydrothermal sous tres haute pression
journal, January 1978

Superexchange interaction and symmetry properties of electron orbitals
journal, July 1959

L'interaction Entre les Atomes Magnétogènes dans un Cristal Paramagnétique
journal, January 1934

Antiferromagnetism. Theory of Superexchange Interaction
journal, July 1950

Theory of the Role of Covalence in the Perovskite-Type Manganites [ La ,   M ( II ) ] Mn O 3
journal, October 1955

Magnetic structures of the ordered trirutiles Cr2WO6, Cr2TeO6 and Fe2TeO6
journal, August 1968

Tuning the Magnetic Exchange via a Control of Orbital Hybridization in Cr 2 ( Te 1 − x W x ) O 6
journal, August 2014

Antiferromagnetic superexchange via 3 d states of titanium in EuTiO 3 as seen from hybrid Hartree-Fock density functional calculations
journal, June 2011

Ab initio study of magnetic coupling in CaCu 3 B 4 O 12 ( B = Ti , Ge, Zr, and Sn)
journal, June 2013

Recent advances in magnetic structure determination by neutron powder diffraction
journal, October 1993

Magnetic Phase Transitions in Inverse Trirutile-Type Compounds
journal, May 1994

  • Yamaguchi, Masaaki; Ishikawa, Masayasu
  • Journal of the Physical Society of Japan, Vol. 63, Issue 5
  • DOI: 10.1143/JPSJ.63.1666

Spin fluctuations and covalence in the half-filled narrow-band Hubbard model
journal, February 1992

Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
journal, January 1998

  • Dudarev, S. L.; Botton, G. A.; Savrasov, S. Y.
  • Physical Review B, Vol. 57, Issue 3, p. 1505-1509
  • DOI: 10.1103/PhysRevB.57.1505

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996

Ab initiomolecular dynamics for liquid metals
journal, January 1993

From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999

Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Electronic Structure
book, January 2004

Band theory and Mott insulators: Hubbard U instead of Stoner I
journal, July 1991

  • Anisimov, Vladimir I.; Zaanen, Jan; Andersen, Ole K.
  • Physical Review B, Vol. 44, Issue 3, p. 943-954
  • DOI: 10.1103/PhysRevB.44.943

Density-functional theory and NiO photoemission spectra
journal, December 1993

Magnetic and Electric Phase Control in Epitaxial EuTiO 3 from First Principles
journal, December 2006

Voltage- and time-dependent valence state transition in cobalt oxide catalysts during the oxygen evolution reaction
journal, April 2020

Reducing Dzyaloshinskii-Moriya interaction and field-free spin-orbit torque switching in synthetic antiferromagnets
journal, May 2021

High-resolution X-ray luminescence extension imaging
journal, February 2021

Electronic Structure
book, September 2020

    Sort by:
    [ × clear filter / sort ]

    Works referencing / citing this record:

    Spin dynamics of antiferromagnetically coupled ferromagnetic bilayers—the case of Cr 2 WO 6 and Cr 2 MoO 6
    journal, April 2019

    Spin dynamics of antiferromagnetically coupled bilayers—the case of Cr 2 TeO 6
    journal, August 2018

    • Majumdar, Kingshuk; Mahanti, Subhendra D.
    • Journal of Physics: Condensed Matter, Vol. 30, Issue 36
    • DOI: 10.1088/1361-648x/aad834
      Sort by:
      [ × clear filter / sort ]

      Similar Records in DOE PAGES and OSTI.GOV collections: