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Chin. Phys. B, 2021, Vol. 30(8): 087503    DOI: 10.1088/1674-1056/ac0a5d

Effective model for rare-earth Kitaev materials and its classical Monte Carlo simulation

Mengjie Sun(孙梦杰)1,2,†, Huihang Lin(林慧航)1,†, Zheng Zhang(张政)1,2, Yanzhen Cai(蔡焱桢)3, Wei Ren(任玮)3, Jing Kang(康靖)3, Jianting Ji(籍建葶)2, Feng Jin(金峰)2, Xiaoqun Wang(王孝群)4,5, Rong Yu(俞榕)1, Qingming Zhang(张清明)3,2,‡, and Zhengxin Liu(刘正鑫)1,§
1 Department of Physics, Renmin University of China, Beijing 100872, China;
2 Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China;
3 School of Physical Science and Technology, Lanzhou University, Lanzhou 730000, China;
4 Key Laboratory of Artificial Structures and Quantum Control of MOE, Shenyang National Laboratory for Materials Science, Shenyang 110016, China;
5 School of Physics and Astronomy, Tsung-Dao Lee Institute, Shanghai Jiao Tong University, Shanghai 200240, China
Abstract  Recently, the family of rare-earth chalcohalides were proposed as candidate compounds to realize the Kitaev spin liquid (KSL) [Chin. Phys. Lett. 38 047502 (2021)]. In the present work, we firstly propose an effective spin Hamiltonian consistent with the symmetry group of the crystal structure. Then we apply classical Monte Carlo simulations to preliminarily study the model and establish a phase diagram. When approaching to the low temperature limit, several magnetic long range orders are observed, including the stripe, the zigzag, the antiferromagnetic (AFM), the ferromagnetic (FM), the incommensurate spiral (IS), the multi-Q, and the 120° ones. We further calculate the thermodynamic properties of the system, such as the temperature dependence of the magnetic susceptibility and the heat capacity. The ordering transition temperatures reflected in the two quantities agree with each other. For most interaction regions, the system is magnetically more susceptible in the ab-plane than in the c-direction. The stripe phase is special, where the susceptibility is fairly isotropic in the whole temperature region. These features provide useful information to understand the magnetic properties of related materials.
Keywords:  Monte Carlo methods      Kitaev materials      quantum spin liquids      rare-earth ions      DM interaction  
Received:  23 April 2021      Revised:  07 June 2021      Accepted manuscript online:  11 June 2021
PACS:  02.70.Uu (Applications of Monte Carlo methods)  
  71.70.Ej (Spin-orbit coupling, Zeeman and Stark splitting, Jahn-Teller effect)  
  75.10.Kt (Quantum spin liquids, valence bond phases and related phenomena)  
Fund: Project supported by the National Key Research and Development Program of China (Grant Nos. 2017YFA0302904 and 2016YFA0300504), the National Natural Science Foundation of China (Grant Nos. U1932215, 11774419, 11574392, and 11974421), the Strategic Priority Research Program of the Chinese Academy of Sciences (Grant No. XDB33010100), the Fundamental Research Funds for the Central Universities, China, and the Research Funds of Renmin University of China (Grant No. 19XNLG11). Q. M. Z. acknowledges the support from Users with Excellence Program of Hefei Science Center and High Magnetic Field Facility, CAS.
Corresponding Authors:  Qingming Zhang, Zhengxin Liu     E-mail:;

Cite this article: 

Mengjie Sun(孙梦杰), Huihang Lin(林慧航), Zheng Zhang(张政), Yanzhen Cai(蔡焱桢), Wei Ren(任玮), Jing Kang(康靖), Jianting Ji(籍建葶), Feng Jin(金峰), Xiaoqun Wang(王孝群), Rong Yu(俞榕), Qingming Zhang(张清明), and Zhengxin Liu(刘正鑫) Effective model for rare-earth Kitaev materials and its classical Monte Carlo simulation 2021 Chin. Phys. B 30 087503

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