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    Single-crystal neutron diffraction study of the insulating phase in NdBaMn2O6

    S. Yamada1, R. Kiyanagi2, A. Nakao3, H. Sagayama4, and T. Arima5

    • 1Department of Materials System Science, Yokohama City University, Yokohama 236-0027, Japan
    • 2J-PARC Center, Japan Atomic Energy Agency, Tokai, Ibaraki 319-1195, Japan
    • 3Comprehensive Research Organization for Science and Society (CROSS), Tokai, Ibaraki 319-1106, Japan
    • 4Nagoya University Synchrotron Radiation Research Center (NUSR), Nagoya University, Nagoya 464-8603, Japan and Graduate School of Engineering, Nagoya University, Nagoya 464-8603, Japan
    • 5Department of Advanced Materials Science, The University of Tokyo, Kashiwa 277-8561, Japan

    Phys. Rev. B 113, 205142 – Published 22 May, 2026

    DOI: https://doi.org/10.1103/y4sd-sl69

    Abstract

    We report a single-crystal neutron diffraction study of the crystal and magnetic structures of NdBaMn2O6 in its insulating phases, performed on a well-characterized sample that exhibits room-temperature low-field colossal magnetoresistance (CMR). Previous studies have reported conflicting results regarding the crystal structure and the presence or absence of charge-orbital ordering, likely due to differences in sample form and measurement techniques. By using a single crystal in which CMR is directly observed, we clarify these inconsistencies and establish a unified structural picture. This study establishes that the insulating phases correspond to a charge-orbital-ordered state in NdBaMn2O6. We find that both the paramagnetic and antiferromagnetic insulating phases adopt a 22ap×2ap×2cp unit cell with space group P21am and exhibit (3x2−r2)/(3y2−r2)-type charge and orbital ordering. The antiferromagnetic phase shows an A-type magnetic structure with inequivalent Mn moments arising from this ordering. These results demonstrate that the insulating phases correspond to a charge-orbital-ordered state and suggest that the observed CMR originates from the competition between charge-orbital ordering and magnetic structures. In addition, the polar crystal symmetry implies the presence of spontaneous polarization, mainly arising from oxygen displacements.

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