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Rational Design of Two-Dimensional Magnetic Chromium Borides Based on First-Principles Calculation
Chinese Physics Letters ( IF 3.5 ) Pub Date : 2021-03-05 , DOI: 10.1088/0256-307x/38/2/027501
Yi-Lin Zhang 1, 2 , Yue-Yu Zhang 3 , Jin-Yang Ni 1, 2 , Ji-Hui Yang 1, 2 , Hong-Jun Xiang 1, 2 , Xin-Gao Gong 1, 2
Affiliation  

Two-dimensional (2D) magnetic materials have been experimentally recognized recently, however, the Curie temperatures (T 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 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 IM2ODE, we design a series of chromium-boride based 2D magnetic materials. Nine stable magnetic systems are identified. Among them, we find that CrB4-I, CrB4-II and CrB5-I with common structural units [CrB8] are ferromagnetic metals with estimated T C of 270 K, 120 K and 110 K, respectively. On the other hand, five CrB3 phases with structural units [Cr2B12] are antiferromagnetic metals. Additionally, we also find one antiferromagnetic semiconductor CrB2-I. Our work may open new directions for identifying 2D magnetic systems with high T C.



中文翻译:

基于第一性原理计算的二维磁性硼化铬的合理设计

二维 (2D) 磁性材料最近已在实验中得到认可,然而,已知二维系统的居里温度 ( T C ) 相当低。一般而言,磁性系统可以被视为提供自旋的组成磁性元件和提供容纳磁性元件的框架的非磁性元件。磁性和非磁性元素之间的短键长将有利于强磁相互作用,因此有利于高T C。基于此,我们建议结合磁性元素 Cr 和非磁性元素硼来设计新颖的二维磁性系统。使用我们自主开发的软件包 IM 2ODE,我们设计了一系列基于铬硼化物的二维磁性材料。确定了九个稳定的磁系统。其中,我们发现具有共同结构单元[CrB 8 ]的CrB 4 -I、CrB 4 -II 和CrB 5 -I是铁磁性金属,估计T C分别为270 K、120 K和110 K。另一方面,具有[Cr 2 B 12 ]结构单元的五个CrB 3相是反铁磁性金属。此外,我们还发现了一种反铁磁半导体 CrB 2 -I。我们的工作可能会为识别具有高T C的二维磁系统开辟新的方向。

更新日期:2021-03-05
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