A first-principles study of the magnetic behavior of the compound Cu2(OH)3Br

ORAL

Abstract

The copper compound Cu2(OH)3Br has relatively few experimental studies, and, to the best of our knowledge, this material has not been approached from first principles before. Previous experimental work on the isostructural compound Cu2(OH)3Cl has demonstrated an interesting frustrated magnetic phase below the Neel temperature. Furthermore, upon substitution of the halogen ion, the Neel temperature was shown to grow with increasing halogen ion size for Cu2(OH)3Cl, Cu2(OH)3Br, and Cu2(OH)3I, possibly providing insight into the superexchange mechanism in this material. In this talk, we present the results of our first principles calculations on the compound Cu2(OH)3Br. We discuss the magnetic phase; in particular, we find the exchange constants and elucidate the interplay between magnetism and orbital configuration.

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Presenters

  • Dominique Gautreau

    • Department of Chemical Engineering and Materials Science, University of Minnesota

Authors

  • Dominique Gautreau

    • Department of Chemical Engineering and Materials Science, University of Minnesota

  • Amartyajyoti Saha

    • Department of Chemical Engineering and Materials Science, University of Minnesota
    • School of Physics and Astronomy, University of Minnesota

  • Heda Zhang

    • Department of Physics and Astronomy, Michigan State University
    • Michigan State Univ

  • Zhiying Zhao

    • State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
    • Fujian Institute of Research on the Structure of Matter, Chinese Academy of Science

  • S Mahanti

    • Department of Physics and Astronomy, Michigan State University
    • Michigan State Univ

  • Xianglin Ke

    • Department of Physics and Astronomy, Michigan State University
    • Michigan State Univ

  • Turan Birol

    • Department of Chemical Engineering and Material science, University of Minnesota
    • Chemical Engineering and Materials Science, University of Minnesota - Twin Cities
    • University of Minnesota
    • Department of Chemical Engineering and Materials Science, University of Minnesota
    • Department of Chemical Engineering and Materials Science, UNIVERSITY OF MINNESOTA