Abstract Theoretical and experimental studies present that metal halogens in MX3 forms can show very interesting electronic and magnetic properties in their bulk and monolayer phases. Many MX3 materials have layered structures in their bulk phases, while RuBr3 and RuI3 have one-dimensional chains in plane. In this paper, we show that these metal halogens can also form two-dimensional layered structures in the bulk phase similar to other metal halogens, and cleavage energy values confirm that the monolayers of RuX3 can be possible to be synthesized. We also find that monolayers of RuX3 prefer ferromagnetic spin orientation in the plane for Ru atoms. Their ferromagnetic ground state, however, changes to antiferromagnetic zigzag state after U is included. Calculations using PBE + U with SOC predict indirect band gap of 0.70 eV and 0.32 eV for the optimized structure of RuBr3 and RuI3, respectively. Calculation based on the Monte Carlo simulations reveal interesting magnetic properties of RuBr 3 , such as large Curie temperature against RuI 3 , both in bulk and monolayer cases. Moreover, as a result of varying exchange couplings between neighboring magnetic moments, magnetic properties of RuBr 3 and RuI 3 can undergo drastic changes from bulk to monolayer. We hope our findings can be useful to attempt to fabricate the bulk and monolayer of RuBr3 and RuI3.

中文翻译：

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探索新型金属卤化物的电子和磁学特性，从块体到二维单层：RuX3 (X=Br, I)

摘要 理论和实验研究表明，MX3 形式的金属卤素在其体相和单层相中可以显示出非常有趣的电子和磁特性。许多 MX3 材料在其体相中具有层状结构，而 RuBr3 和 RuI3 在平面上具有一维链。在本文中，我们表明这些金属卤素也可以在体相中形成类似于其他金属卤素的二维层状结构，并且裂解能值证实可以合成 RuX3 的单层。我们还发现 RuX3 的单层更喜欢 Ru 原子平面中的铁磁自旋取向。然而，在包含 U 之后，它们的铁磁基态变为反铁磁锯齿形。使用 PBE + U 和 SOC 的计算预测间接带隙为 0.70 eV 和 0。RuBr3 和 RuI3 的优化结构分别为 32 eV。基于蒙特卡罗模拟的计算揭示了 RuBr 3 有趣的磁特性，例如大居里温度对 RuI 3 的影响，无论是在块状还是单层情况下。此外，由于相邻磁矩之间交换耦合的变化，RuBr 3 和RuI 3 的磁性能会发生从块状到单层的剧烈变化。我们希望我们的发现对尝试制造 RuBr3 和 RuI3 的块体和单层有用。RuBr 3 和RuI 3 的磁性可以从块体到单层发生剧烈变化。我们希望我们的发现对尝试制造 RuBr3 和 RuI3 的块体和单层有用。RuBr 3 和RuI 3 的磁性可以从块体到单层发生剧烈变化。我们希望我们的发现对尝试制造 RuBr3 和 RuI3 的块体和单层有用。