EuBr/graphene异质结的二维铁磁性和铕离子的预测
Prediction of 2D ferromagnetism and monovalent europium ions in the EuBr/graphene heterojunctions
摘要：
铕是稀土元素之一，具有+2和+3价态，已广泛用于材料的磁性改性。基于密度泛函理论的计算，我们预测了二维EuBr/石墨烯异质结具有金属性、巨大的本征铁磁性（约7.0 μB/Eu）和特殊的一价Eu离子。电子局域函数（ELF）、差电荷密度和Bader电荷分析表明，EuBr薄膜与石墨烯之间存在阳离子-π相互作用，这解释了这些异质结的稳定性。石墨烯作为衬底，使EuBr单层晶体的稳定性，其中EuBr发挥重要作用，产生铁磁性和增强异质结中的金属性。使用蒙特卡罗模拟来估计居里温度约为7 K，该温度与磁配置一起可以通过外部应变和电荷载流子掺杂进一步调制。总的来说，我们的理论工作预测了新型2D铁磁EuBr/石墨烯异质结的性质，提出了将2D本征铁磁金属卤化物晶体与石墨烯结合的可能性，并在下一代电子，自旋电子器件和高性能传感器中开辟了新的前景。
英文摘要：
Europium, one of the rare earth elements, exhibits +2 and +3 valence states and has been widely used for magnetic modification of materials. Based on density functional theory calculations, we predict the 2D EuBr/graphene heterojunctions to exhibit metallicity, huge intrinsic-ferromagnetism nearly 7.0 μB per Eu and the special monovalent Eu ions. Electron localization function (ELF), difference charge densities and Bader charge analyses demonstrate that there are cation-π interactions between the EuBr films and graphene, which explains the stability of these unusual heterojunctions. Graphene works as substrate to enable the stability of EuBr monolayer crystals where EuBr plays an important role to yield ferromagnetism and enhance metallicity in the heterojunctions. Monte Carlo simulations are used to estimate a Curie temperature of about 7 K, which, together with magnetic configurations, can be further modulated by external strains and charge-carrier doping. In general, our theoretical work predicts the properties of the novel 2D ferromagnetic EuBr/graphene heterojunctions, suggests the possibility of combining the 2D intrinsic-ferromagnetic metal halide crystals and graphene, and opens up a new perspective in next-generation electronic, spintronic devices and high-performance sensors.
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