Q=0 long-range magnetic order in centennialite CaCu3(OD)6Cl2·0.6 D2 O: A spin-12 perfect kagome antiferromagnet with J1-J2-Jd q=0 LONG-RANGE MAGNETIC ORDER in ... K. IIDA et al.

K. Iida, H. K. Yoshida, A. Nakao, H. O. Jeschke, Y. Iqbal, K. Nakajima, S. Ohira-Kawamura, K. Munakata, Y. Inamura, N. Murai, M. Ishikado, R. Kumai, T. Okada, M. Oda, K. Kakurai, M. Matsuda

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Abstract

Crystal and magnetic structures of the mineral centennialite CaCu3(OH)6Cl2·0.6H2O are investigated by means of synchrotron X-ray diffraction and neutron diffraction measurements complemented by density functional theory (DFT) and pseudofermion functional renormalization group (PFFRG) calculations. CaCu3(OH)6Cl2·0.6H2O crystallizes in the P3m1 space group and Cu2+ ions form a geometrically perfect kagome network with antiferromagnetic J1. No intersite disorder between Cu2+ and Ca2+ ions is detected. CaCu3(OH)6Cl2·0.6H2O enters a magnetic long-range ordered state below TN=7.2 K, and the q=0 magnetic structure with negative vector spin chirality is obtained. The ordered moment at 0.3 K is suppressed to 0.58(2)μB. Our DFT calculations indicate the presence of antiferromagnetic J2 and ferromagnetic Jd superexchange couplings of a strength which places the system at the crossroads of three magnetic orders (at the classical level) and a spin-12 PFFRG analysis shows a dominance of q=0 type magnetic correlations, consistent with and indicating proximity to the observed q=0 spin structure. The results suggest that this material is located close to a quantum critical point and is a good realization of a J1-J2-Jd kagome antiferromagnet.

Original languageEnglish
Article number220408
JournalPhysical Review B
Volume101
Issue number22
DOIs
StatePublished - Jun 1 2020

Funding

We thank Yoshihiko Ihara and Minoru Yamashita for helpful discussions. We are also thankful for technical support from the MLF sample environment team. Single crystals were checked at the CROSS user laboratories. Synchrotron x-ray diffraction at PF was carried out under Proposal No. 2017S2-001. Neutron experiments at MLF were conducted under the user program with Proposals No. 2017A0013 and No. 2017BU1401 for AMATERAS, No. 2017I0001 for 4SEASONS, and No. 2018A0009 and No. 2018B0008 for SENJU. The present work was supported by JSPS KAKENHI Grant No. JP18K03529 and the Cooperative Research Program of “Network Joint Research Center for Materials and Devices” (20181072). Y.I. acknowledges the Science and Engineering Research Board (SERB), DST, India for support through Startup Research Grant No. SRG/2019/000056 and MATRICS Project No. MTR/2019/001042. This research was supported in part by the International Centre for Theoretical Sciences (ICTS) during a visit for participating in the program “Novel phases of quantum matter” (Code: ICTS/topmatter2019/12) and in the program “The 2nd Asia Pacific Workshop on Quantum Magnetism” (Code: ICTS/apfm2018/11). This research was supported in part by the National Science Foundation under Grant No. NSF PHY-1748958.

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