BaFe2Se2O as an iron-based Mott insulator with antiferromagnetic order
BaFe2Se2O as an iron-based Mott insulator with antiferromagnetic order
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BaFe2Se2O 作为具有反铁磁序的铁基莫特绝缘体
DOI：
10.1103/physrevb.86.014411
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发表时间：
2012-07-13
影响因子：
3.7
通讯作者：
Wen, Hai-Hu
中科院分区：
文献类型：
--
作者：
Han, Fei;Wan, Xiangang;Wen, Hai-Hu
成功制备了具有准二维FeSe_3O四面体阵列和正交结构的铁基化合物BaFe_2Se_2O。实验结果表明，该化合物是一种绝缘体，在240 K时发生反铁磁（AF）转变。能带结构计算表明，在费米能级附近Fe的3d能带变窄，导致磁性局域化和Mott绝缘行为。Fe原子之间的大距离可能是造成这些特征的原因。线性响应计算进一步表明强的面内AF交换J，这可以解释高于尼尔温度的增强的磁化率（其在约450 K处具有最大值）。
A iron-based compound with a quasi-two-dimensional array of FeSe3O tetrahedra and an orthorhombic structure, namely BaFe2Se2O, has been successfully fabricated. Experimental results show that this compound is an insulator and has an antiferromagnetic (AF) transition at 240 K. Band structure calculation reveals the narrowing of Fe 3d bands near the Fermi energy, which leads to the localization of magnetism and the Mott insulating behavior. The large distances between the Fe atoms perhaps are responsible for the characters. Linear response calculation further indicates a strong in-plane AF exchange J, this can account for the enhanced magnetic susceptibility (which has a maximum at about 450 K) above the Neel temperature.