NiX<sub>2</sub> (X = Cl and Br) sheets as promising spin materials: a first-principles study

Muhammad Mushtaq; Yungang Zhou; Xia Xiang

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NiX₂ (X = Cl and Br) sheets as promising spin materials: a first-principles study

机译：NiX _{2 （X = Cl和Br）片作为有前途的自旋材料：一项第一性原理研究}

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In order to achieve paper-like spin devices, it is rather critical to develop new two-dimensional (2D) spin materials. In this study, the geometrical structure, stability, and electronic and magnetic properties of 2D nickel dihalides of NiX₂ (X = Cl and Br) type were investigated using density functional theory (DFT) calculations. We found that after optimization, geometries of NiCl₂ and NiBr₂ sheets that are obtained from their bulk counterparts are well kept. Phonon dispersion calculations demonstrated that both NiCl₂ and NiBr₂ sheets are dynamically stable. Magnetism calculations showed that ferromagnetic (FM) coupling is ground state for both structures in which per NiCl₂ and NiBr₂ unit cells can possess the moments of 1.91 and 1.88 μ_B, respectively. Density of states (DOS) and band structure calculations revealed that both structures are magnetic semiconductors with large band gaps. In addition, strain effect also showed that the moments of NiCl₂ and NiBr₂ sheets can be effectively tuned by applying the biaxial strain. A unique combination of integrated geometry, dynamical stability, intrinsic ferromagnetism, a magnetic semiconductor and tunable magnetism makes NiCl₂ and NiBr₂ sheets promising candidates for next-generation paper-like spin devices.

机译：为了实现类似纸的旋转装置，开发新的二维（2D）旋转材料至关重要。本研究利用密度泛函理论研究了NiX _{2 （X = Cl和Br）型二维二维二卤化镍镍的几何结构，稳定性以及电子和磁性。（DFT）计算。我们发现，经过优化后，从它们的对应块中获得的NiCl _{2 和NiBr _{2 薄片的几何形状为保存完好。声子色散计算表明，NiCl _{2 和NiBr _{2 薄片都是动态稳定的。磁性计算表明，对于每个NiCl _{2 和NiBr _{2 晶胞可以分别具有1.91和1.88 μ _{B 的矩。状态密度（DOS）和能带结构计算表明，两种结构都是带隙较大的磁性半导体。此外，应变效应还表明，NiCl _{2 和NiBr _{2 片的弯矩可以通过以下方法有效地调谐施加双轴应变。 NiCl _{2 和NiBr _{2 < / small>有望成为下一代纸样旋转设备的候选人。}}}}}}}}}}}} 展开▼

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《RSC Advances》 |2017年第36期|共7页

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Muhammad Mushtaq; Yungang Zhou; Xia Xiang;
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中图分类化学;

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NiX2 (X = Cl and Br) sheets as promising spin materials: a first-principles study

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NiX₂ (X = Cl and Br) sheets as promising spin materials: a first-principles study