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Strain modulated ferromagnetic phase transitions in monolayer FeCl2 through exchange competitions: the first-principle and Monte Carlo simulations.
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2020-07-03 , DOI: 10.1039/d0cp01422b Ya Yang 1 , Peiyin Guo 2 , Yongsong Luo 1
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2020-07-03 , DOI: 10.1039/d0cp01422b Ya Yang 1 , Peiyin Guo 2 , Yongsong Luo 1
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Tunable magnetic phase transitions and novel emergent spin phases in two-dimensional materials are fascinating subjects of research. 1T-FeCl2 has been predicted to be a magnetic monolayer. We performed the first-principle calculations based on density functional theory to clarify the electronic structure and magnetic properties of the monolayer 1T-FeCl2 modulated by the uniaxial and biaxial strains. Based on the stable structure confirmed by the phonon calculations, we showed that the geometry and magnetic structures evolved with strain. In combination with the Monte Carlo simulation, we found that the strain could induce a phase transition between the in-plane ferromagnetic order and the out-of-plane anti-ferromagnetic order. Energy bands with the Hubburd U and spin-orbital couplings confirmed the insulator ground state. We identified the strain-magnetism behavior originating from the competition between the direct-exchange interaction and the super-exchange interaction. Meanwhile, the strains regulated the Curie temperatures by selecting the d–p bonding along the x-direction or y-direction. Through strain engineering, the 1T-FeCl2 could be an intriguing platform for the two-dimensional systems and a potential spintronic material.
中文翻译：
通过交换竞争在单层FeCl2中进行应变调制的铁磁相变：第一原理和蒙特卡洛模拟。
二维材料中的可调磁相变和新颖的自旋相是引人入胜的研究主题。1T-FeCl 2被预测为磁性单层。我们基于密度泛函理论进行了第一性原理计算，以阐明单轴和双轴应变调制的单层1T-FeCl 2的电子结构和磁性。根据声子计算证实的稳定结构，我们表明几何结构和磁性结构随应变而演化。结合蒙特卡洛模拟，我们发现应变可以在面内铁磁阶和面外反铁磁阶之间引起相变。Hubburd U的能带自旋轨道耦合确定了绝缘子的基态。我们确定了源自直接交换相互作用和超级交换相互作用之间竞争的应变-磁性行为。同时，应变通过选择沿x方向或y方向的d–p键来调节居里温度。通过应变工程，1T-FeCl 2可以成为二维系统的有趣平台和潜在的自旋电子材料。
更新日期：2020-08-05
中文翻译：
通过交换竞争在单层FeCl2中进行应变调制的铁磁相变：第一原理和蒙特卡洛模拟。
二维材料中的可调磁相变和新颖的自旋相是引人入胜的研究主题。1T-FeCl 2被预测为磁性单层。我们基于密度泛函理论进行了第一性原理计算，以阐明单轴和双轴应变调制的单层1T-FeCl 2的电子结构和磁性。根据声子计算证实的稳定结构，我们表明几何结构和磁性结构随应变而演化。结合蒙特卡洛模拟，我们发现应变可以在面内铁磁阶和面外反铁磁阶之间引起相变。Hubburd U的能带自旋轨道耦合确定了绝缘子的基态。我们确定了源自直接交换相互作用和超级交换相互作用之间竞争的应变-磁性行为。同时，应变通过选择沿x方向或y方向的d–p键来调节居里温度。通过应变工程，1T-FeCl 2可以成为二维系统的有趣平台和潜在的自旋电子材料。
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