In this work, we studied doping of pure hafnium disulfide (HfS²) by nonmagnetic atoms C and N. This doping was carried out by the substitution of a host atom S by doping atom C or N. The purpose of this work is to search new half-metallic material for the field of spintronics. This theoretical study is based on density functional theory (DFT) and GGA-PBE approximation. Our calculation revealed that the HfS² binary material doping with carbon and nitrogen induces strong magnetism and predicts new doped materials HfS²-C and HfS²-N. Their magnetic moments are respectively 2μB and 1μB. The host atoms Hf and the doping atoms induce a strong magnetic moment, while the host atoms S introduce a weak magnetic moment. This magnetism results fundamentally from the coupling between the Hf-5d states and the X-2p states (X = C and N). These two new materials will be promising for the spintronic domain.

中文翻译：

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新型二维半金属铁磁材料的研究

在这项工作中，我们研究了纯二硫化铪（Hf小号²）由非磁性原子C和N。这种掺杂是通过掺杂原子C或N代替主体原子S来进行的。这项工作的目的是为自旋电子学领域寻找新的半金属材料。该理论研究基于密度泛函理论 (DFT) 和 GGA-PBE 近似。我们的计算表明，Hf小号²二元材料掺杂碳和氮诱导强磁性并预测新掺杂材料 Hf小号² -C 和 Hf小号² -N。它们的磁矩分别为 2μ乙和 1μ乙. 主体原子 Hf 和掺杂原子产生强磁矩，而主体原子 S 产生弱磁矩。这种磁性基本上是由 Hf-5d 状态和X-2p 状态（X = C 和 N)。这两种新材料将有望用于自旋电子领域。