1Key Laboratory of Computational Physical Sciences (Ministry of Education), State Key Laboratory of Surface Physics, and Department of Physics, Fudan University, Shanghai 200433, China 2Collaborative Innovation Center of Advanced Microstructures, Nanjing 210093, China 3Department of Chemistry, Imperial College London, W12 0BZ, United Kingdom
Abstract：Two-dimensional (2D) magnetic materials have been experimentally recognized recently, however, the Curie temperatures ($T_{\rm C}$) of known 2D systems are quite low. Generally, magnetic systems can be seen as constituent magnetic elements providing spins and the non-magnetic elements providing frameworks to host the magnetic elements. Short bond lengths between the magnetic and non-magnetic elements would be beneficial for strong magnetic interactions and thus high $T_{\rm C}$. Based on this, we propose to combine the magnetic element Cr and the non-magnetic element boron to design novel 2D magnetic systems. Using our self-developed software package IM$^{2}$ODE, we design a series of chromium-boride based 2D magnetic materials. Nine stable magnetic systems are identified. Among them, we find that CrB$_{4}$-I, CrB$_{4}$-II and CrB$_{5}$-I with common structural units [CrB$_{8}$] are ferromagnetic metals with estimated $T_{\rm C}$ of 270 K, 120 K and 110 K, respectively. On the other hand, five CrB$_{3}$ phases with structural units [Cr$_{2}$B$_{12}$] are antiferromagnetic metals. Additionally, we also find one antiferromagnetic semiconductor CrB$_{2}$-I. Our work may open new directions for identifying 2D magnetic systems with high $T_{\rm C}$.
收稿日期: 2020-12-01
出版日期: 2021-01-27
引用本文:
. [J]. 中国物理快报, 2021, 38(2): 27501-.
Yi-Lin Zhang, Yue-Yu Zhang, Jin-Yang Ni, Ji-Hui Yang, Hong-Jun Xiang, and Xin-Gao Gong. Rational Design of Two-Dimensional Magnetic Chromium Borides Based on First-Principles Calculation. Chin. Phys. Lett., 2021, 38(2): 27501-.
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2021, Vol. 38 
