Prediction of low-Z collinear and noncollinear antiferromagnetic compounds having momentum-dependent spin splitting even without spin-orbit coupling
Prediction of low-Z collinear and noncollinear antiferromagnetic compounds having momentum-dependent spin splitting even without spin-orbit coupling
复制标题
DOI：
10.1103/physrevmaterials.5.014409
复制
发表时间：
2020-08
期刊：
影响因子：
--
通讯作者：
Linding Yuan;Zhi Wang;Jun-Wei Luo;A. Zunger
中科院分区：
文献类型：
--
作者：
Linding Yuan;Zhi Wang;Jun-Wei Luo;A. Zunger
最近的研究(袁et.艾尔，这是菲斯。Rev.B102,014422(2020年)揭示了由反铁磁有序引起的不依赖于SOC的自旋分裂和自旋极化效应，这不一定需要破坏反转对称或存在SOC，因此即使在中心对称的低Z轻元素化合物中也可以存在，大大拓宽了自旋极化的材料基础。在本工作中，我们发展了实现这种效应的磁对称条件，将1651个磁空间群分成7个不同的自旋分裂原型(SST-1到SST-7)。我们使用“逆向设计”的方法，首先制定目标性质(这里，低Z化合物的自旋分裂不限于低对称性结构)，然后推导出使能的物理设计原则，以寻找满足这些先验设计原则的可实现的化合物。这一过程揭示了422个磁空间群(160个中心对称和262个非中心对称)，这些空间群可以保持AFM诱导的独立于SOC的自旋分裂和自旋极化。然后，我们寻找遵循这种使能对称性的稳定化合物。我们用密度泛函理论(DFT)研究了一些原型化合物的电子结构和自旋结构，发现了与传统的Rashba-Dresselhaus构型不同的自旋织构。我们提供了所有反铁磁性自旋分裂原型(SST-1到SST-4)的密度泛函结果，并集中揭示了原子力显微镜诱导的自旋分裂原型(SST-4)。对称性设计原理及其转化为逆设计材料搜索和DFT验证的方法可以为它们的实验检验开辟道路。对称性设计原理及其转化为逆设计材料搜索和DFT验证的方法可以为它们的实验检验开辟道路。
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.