论文标题
CRB中的磁性订购不足$ _2 $
Incommensurate magnetic ordering in CrB$_2$
论文作者
论文摘要
根据密度功能理论计算，研究了CRB $ _2 $中的不一致的磁性。使用无序的局部力矩理论从顺磁相得出的海森堡交换相互作用与将材料作为铁磁铁的处理相比，其差异显着差异。在这两种方法中，发现无序的当地力矩理论给出了更现实的描述。我们计算了CR平面之间强烈的铁磁相互作用，但在CR平面内的相互作用在很大程度上是沮丧的相互作用。尽管我们发现基础状态排序矢量对大量邻居壳的交换相互作用很敏感，但该理论的$ q $ - 不超高旋转螺旋状态的载体可令人满意地复制（与已知的订购矢量相比，$ 0.213 $与0.285 $ 0.285 \ times（a/2）/（a/2）$ c $γ-c $γ-c =交换互动的强烈几何挫败感 引起较低的Néel温度（约97 K），也与实验非常吻合。
Incommensurate magnetism in CrB$_2$ is studied in terms of a spin model based on density functional theory calculations. Heisenberg exchange interactions derived from the paramagnetic phase using the disordered local moment theory show significant differences compared with those resulting from the treatment of the material as a ferromagnet; of these two methods, the disordered local moment theory is found to give a significantly more realistic description. We calculate strongly ferromagnetic interactions between Cr planes but largely frustrated interactions within Cr planes. Although we find that the ground state ordering vector is sensitive to exchange interactions over a large number of neighbour shells, the $q$-vector of the incommensurate spin spiral state is satisfactorily reproduced by the theory ($0.213$ compared with the known ordering vector $0.285\times (2π)/(a/2)$ along $Γ-{\rm K}$). The strong geometric frustration of the exchange interactions causes a rather low Néel temperature (about 97 K), also in good agreement with experiment.
