Electronic structures of ternary iron arsenides AFe2As2 (A = Ba, Ca, or Sr)
Electronic structures of ternary iron arsenides AFe2As2 (A = Ba, Ca, or Sr)
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DOI：
10.1007/s11467-009-0076-9
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发表时间：
2008-06
影响因子：
--
通讯作者：
Fengjie Ma;Zhong-yi Lu;T. Xiang
中科院分区：
文献类型：
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作者：
Fengjie Ma;Zhong-yi Lu;T. Xiang
采用第一性原理密度泛函理论研究了三元铁砷化合物AFe_2As_2（A= Ba，Ca，Sr）的电子结构和磁性.这些化合物的基态是在一个共线的反铁磁秩序，从最近的和次最近的邻居超交换反铁磁相互作用之间的相互作用所造成的As 4p轨道桥接。给出了自旋轨道相互作用对电子能带结构的修正。压力可以显著降低磁矩，降低共线反铁磁有序。在此基础上，我们提出这些材料的低能动力学可以用at-JH-J1-J2-type模型[2008，arXiv：0806.3526v2]有效描述。
We have studied the electronic and magnetic structures of the ternary iron arsenidesAFe2As2(A= Ba, Ca, or Sr) using the first-principles density functional theory. The ground states of these compounds are in a collinear antiferromagnetic order, resulting from the interplay between the nearest and the next-nearest neighbor superexchange antiferromagnetic interactions bridged by As 4p orbitals. The correction from the spin-orbit interaction to the electronic band structure is given. The pressure can reduce dramatically the magnetic moment and diminish the collinear antiferromagnetic order. Based on the calculations, we propose that the low energy dynamics of these materials can be described effectively by at-JH-J1-J2-type model [2008, arXiv: 0806.3526v2].