论文标题
低Z共线和非共线性抗铁磁化合物的预测，即使没有自旋轨道耦合，具有动量依赖性自旋分裂
Prediction of low-Z collinear and noncollinear antiferromagnetic compounds having momentum-dependent spin splitting even without spin-orbit coupling
论文作者
论文摘要
最近的研究（Yuan等人，物理学Rev. B 102，014422（2020））表明，由反铁磁秩序产生的独立于SOC独立的自旋裂解和自旋极化效应，不一定需要倒置对称性的破坏，而SOC的存在或因此在中心含量的材料上，甚至可以在相比的材料中存在相比，因此甚至可以存在相比的材料。在目前的工作中，我们开发出实现这种效果的磁对称条件，将1651个磁性空间组分为7种不同的自旋分裂原型（SST-1至SST-7）。我们使用首先制定目标属性的“反设计”方法（在这里，在不限于低对称结构的低Z化合物中进行旋转分裂），然后得出启用的物理设计原理来搜索满足这些先验设计原理的可实现化合物。该过程揭示了422个磁性空间组（160个中心对称和262个非中心对称），可以保持AFM诱导的，与SOC无关的自旋分裂和自旋极化。然后，我们在这种启用对称性之后搜索稳定的化合物。我们通过密度功能理论（DFT）研究了某些选定原型化合物的电子和自旋结构，并找到与传统的Rashba-Dresselhaus模式不同的自旋纹理。我们为所有抗磁性自旋分裂原型（SST-1至SST-4）提供DFT结果，并集中于揭示AFM诱导的自旋分裂原型（SST-4）。对称设计原理及其转换为逆设计材料搜索方法和DFT验证，可以为他们的实验检查开辟道路。对称设计原理及其转换为逆设计材料搜索方法和DFT验证，可以为其实验检查开辟道路。
Recent study (Yuan et. al., Phys. Rev. B 102, 014422 (2020)) revealed a SOC-independent spin splitting and spin polarization effect induced by antiferromagnetic ordering which do not necessarily require breaking of inversion symmetry or the presence of SOC, hence can exist even in centrosymmetric, low-Z light element compounds, considerably broadening the material base for spin polarization. In the present work we develop the magnetic symmetry conditions enabling such effect, dividing the 1651 magnetic space groups into 7 different spin splitting prototypes (SST-1 to SST-7). We use the 'Inverse Design' approach of first formulating the target property (here, spin splitting in low-Z compounds not restricted to low symmetry structures), then derive the enabling physical design principles to search realizable compounds that satisfy these a priori design principles. This process uncovers 422 magnetic space groups (160 centrosymmetric and 262 non-centrosymmetric) that could hold AFM-induced, SOC-independent spin splitting and spin polarization. We then search for stable compounds following such enabling symmetries. We investigate the electronic and spin structures of some selected prototype compounds by density functional theory (DFT) and find spin textures that are different than the traditional Rashba-Dresselhaus patterns. We provide the DFT results for all antiferromagnetic spin splitting prototypes (SST-1 to SST-4) and concentrate on revealing of the AFM-induced spin splitting prototype (SST-4). The symmetry design principles along with their transformation into an Inverse Design material search approach and DFT verification could open the way to their experimental examination.M). The symmetry design principles along with their transformation into an Inverse Design material search approach and DFT verification could open the way to their experimental examination.
