Ferromagnetic Peierls insulator state in AMg4Mn6 O15 (A= K,Rb,Cs)
Ferromagnetic Peierls insulator state in AMg4Mn6 O15 (A= K,Rb,Cs)
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DOI：
10.1103/physrevb.97.161103
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发表时间：
2018-02
影响因子：
3.7
通讯作者：
T. Yamaguchi;K. Sugimoto;Y. Ohta;Y. Tanaka;H. Sato
中科院分区：
文献类型：
--
作者：
T. Yamaguchi;K. Sugimoto;Y. Ohta;Y. Tanaka;H. Sato
利用基于密度泛函理论的电子结构计算方法，研究了最近发现的具有立方晶体结构的完全自旋极化铁磁绝缘体锰氧化物$A $Mg $4 $Mn $6 $O ${15}$（$A=$ K，Rb，Cs）的电子态.我们表明，该系统可以被描述为一个三维排列的一维链的一个2 p $轨道的O和一个3d $轨道的Mn运行沿着三个轴的立方晶格。因此，我们认为，在基态的链是完全自旋极化由于双交换机制和扭曲的Peierls机制，使系统绝缘。
Using the density-functional-theory based electronic structure calculations, we study the electronic state of recently discovered mixed-valent manganese oxides $A$Mg$_4$Mn$_6$O$_{15}$ ($A=$ K, Rb, Cs), which are fully spin-polarized ferromagnetic insulators with a cubic crystal structure. We show that the system may be described as a three-dimensional arrangement of the one-dimensional chains of a $2p$ orbital of O and a $3d$ orbital of Mn running along the three axes of the cubic lattice. We thereby argue that in the ground state the chains are fully spin polarized due to the double-exchange mechanism and are distorted by the Peierls mechanism to make the system insulating.