Recently, the distance-dependent interlayer magnetism transition from antiferromagnetic (AFM) to ferromagnetic (FM) has been predicted in many 2D FM bilayers. Effectively controlling critical distance is a key point for reversible AFM–FM transitions. Based on first-principles calculations, it is found that the critical distance can be modulated by the charge transfer induced by elemental substitution of anionic sublayers in SCrSe-based van der Waals (vdW) bilayer structures. The interlayer AFM–FM transition is dependent on the interlayer p _z overlap, which is determined by the bonding strength (ΔE _b) of the covalent-like quasibonding (CLQB) from the coupling of interlayer p _z orbitals. Large critical distance is achieved when the ΔE _b is significant in the bilayers. The interlayer p _z overlap is altered by inducing intralayer or interlayer charge transfer, modulating the critical distance of interlayer AFM–FM transition. This work contributes to the control of magnetic configurations in layered 2D FM materials.

中文翻译：

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电荷转移对基于 SCrSe 的范德华双层中层间铁磁有序跃迁临界距离的影响

最近，在许多二维 FM 双层中预测了从反铁磁 (AFM) 到铁磁 (FM) 的与距离相关的层间磁性转变。有效控制临界距离是可逆 AFM-FM 跃迁的关键点。基于第一性原理计算，发现临界距离可以通过基于 SCrSe 的范德华 (vdW) 双层结构中阴离子亚层的元素取代引起的电荷转移来调节。层间 AFM-FM 跃迁取决于层间p _z重叠，这取决于层间p _z耦合的类共价键 (CLQB)的键合强度 (Δ E _b ) 轨道。当 Δ E _b在双层中显着时，实现大临界距离。通过诱导层内或层间电荷转移，调节层间 AFM-FM 跃迁的临界距离，可以改变层间p _z重叠。这项工作有助于控制分层 2D FM 材料中的磁性配置。