Based on high-throughput density functional theory calculations, we investigated the effects of light interstitial H, B, C, and N atoms on the magnetic properties of cubic Heusler alloys, with the aim to design new rare-earth free permanent magnets. It is observed that the interstitial atoms induce significant tetragonal distortions, leading to 32 candidates with large ($>$ 0.4 MJ/m$^3$) uniaxial magneto-crystalline anisotropy energies (MAEs) and 10 cases with large in-plane MAEs. Detailed analysis following the the perturbation theory and chemical bonding reveals the strong MAE originates from the local crystalline distortions and thus the changes of the chemical bonding around the interstitials. This provides a valuable way to tailor the MAEs to obtain competitive permanent magnets, filling the gap between high performance Sm-Co/Nd-Fe-B and widely used ferrite/AlNiCo materials.

中文翻译：

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通过间隙掺杂设计 Heusler 合金中的无稀土永磁体

基于高通量密度泛函理论计算，我们研究了轻间隙 H、B、C 和 N 原子对立方赫斯勒合金磁性能的影响，旨在设计新的无稀土永磁体。观察到间隙原子引起显着的四方畸变，导致 32 个候选者具有大 ($>$ 0.4 MJ/m$^3$) 单轴磁晶各向异性能量 (MAE) 和 10 个具有大面内 MAE 的情况。根据微扰理论和化学键的详细分析表明，强 MAE 源于局部晶体畸变，从而导致间隙周围化学键的变化。这提供了一种有价值的方法来定制 MAE 以获得有竞争力的永磁体，