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Structural, magnetic and electronic properties of two dimensional NdN: an ab initio study

机译：二维NdN的结构，磁和电子性质：从头算研究

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摘要

The peculiar magnetic properties of rare earth nitrides (RENs) make them suitable for a wide range of applications. Here, we report on a density functional theory (DFT) study of an interesting member of the family, two-dimensional (2D) NdN film, using the generalized gradient approximation (GGA), including the Hubbard ( U ) parameter. We consider different film thicknesses, taking into account the effects of N vacancies ( V _(N) ) and dopants (C and O). Formation energy values show that, even though N vacancy is the predominant defect, C and O dopants are also probable impurities in these films. Individual Nd and N magnetic moments oscillate in the presence of V _(N) and dopants owing to the induced lattice distortions. The density of states calculations show that the 2D NdN film has a semi-metallic nature, while the f orbitals are separated into fully filled and empty bands. A magnetic anisotropy energy of ～50 μeV is obtained, and the easy axis aligns along the film orientation as the film thickness increases, revealing that such films are ideal candidates for spintronic applications.
机译：稀土氮化物（REN）的独特磁性能使其适用于广泛的应用。在这里，我们使用二维梯度（2D）NdN薄膜，使用包括Hubbard（U）参数在内的广义梯度逼近（GGA），对家庭中一个有趣的成员进行了密度泛函理论（DFT）研究。考虑到N空位（V _（N））和掺杂物（C和O）的影响，我们考虑了不同的膜厚度。形成能值表明，即使N空位是主要缺陷，C和O掺杂剂也可能是这些薄膜中的杂质。由于诱发的晶格畸变，在存在V_（N）和掺杂剂的情况下，各个Nd和N磁矩会振荡。状态密度计算表明，二维NdN薄膜具有半金属性质，而f轨道被分成完全填充的带和空带。获得了约50μeV的磁各向异性能，且随轴厚度的增加，易轴沿膜方向排列，这表明此类膜是自旋电子学应用的理想选择。

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