Abstract The electronic structure and spin properties of Titanium (Ti) or Iron (Fe) doped hexagonal boron nitride (h-BN) nanosheet have been studied by using ab initio study based on density functional theory (DFT). GGA + U calculations show that one Ti or Fe atom can introduce local magnetic states into the system. Impurity levels will be generated in band gap, and this will lead to spin polarization. The calculated magnetic moments are 1.0 μB and 2.9 μB for Ti and Fe, respectively. Furthermore, the magnetic moments are all contributed by the d orbitals of doped atoms in h-BN monolayer. The studies of magnetic coupling reveal that two Ti atoms are mainly coupled antiferromagnetically at different distances between Ti atoms in h-BN monolayer. The Ti-doped system is coupled ferromagnetically only when Ti–Ti distance is 6.625 A. While the magnetic coupling exhibits regular oscillation characteristics in the system with two Fe atoms doping at different distances. This novel property in Fe-doped h-BN nanosheet provides a new way to control the spin property of material. Our research is beneficial to the development of spintronics.

中文翻译：

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Ti或Fe掺杂的二维h-BN纳米片的电子结构和自旋特性研究

摘要 采用基于密度泛函理论（DFT）的从头算方法研究了钛（Ti）或铁（Fe）掺杂六方氮化硼（h-BN）纳米片的电子结构和自旋特性。GGA + U 计算表明，一个 Ti 或 Fe 原子可以将局部磁态引入系统。带隙中会产生杂质能级，这将导致自旋极化。对于 Ti 和 Fe，计算出的磁矩分别为 1.0 μB 和 2.9 μB。此外，磁矩均由 h-BN 单层中掺杂原子的 d 轨道贡献。磁耦合研究表明, h-BN 单层中两个 Ti 原子主要在 Ti 原子之间的不同距离处反铁磁耦合。仅当 Ti-Ti 距离为 6.625 A 时，Ti 掺杂系统才以铁磁方式耦合。而磁耦合在两个不同距离掺杂的 Fe 原子的系统中表现出规律的振荡特性。Fe掺杂的h-BN纳米片的这种新特性为控制材料的自旋特性提供了一种新方法。我们的研究有利于自旋电子学的发展。