First-principles study of structurally modulated multiferroic CaMn 7 O 12
First-principles study of structurally modulated multiferroic CaMn 7 O 12
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结构调制多铁性CaMn 7 O 12 的第一性原理研究
DOI：
10.1103/physrevb.91.064422
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发表时间：
2015
影响因子：
3.7
通讯作者：
Cao K
中科院分区：
文献类型：
--
作者：
Cao K
我们在实验确定的调制晶体结构的基础上，通过第一性原理计算研究了多铁性材料的电子和磁性结构。我们确认的Mn 2）网站，以前推断从Jahn-Teller晶体扭曲的轨道调制的存在。我们的研究结果表明，在多铁性相的Mn 3）网站的磁结构是通过轨道介导的耦合与结构调制的非谐调制，和Dzyaloshinskiii-Moriya和交换伸缩机制同样有助于极化。
We study the electronic and magnetic structures of multiferroicby first-principles calculations, based on the experimentally determined modulated crystal structure. We confirm the presence of aorbital modulation of the Mn2) sites, previously inferred from the Jahn-Teller crystal distortions. Our results indicate that in the multiferroic phase the magnetic structure of the Mn3) sites is anharmonically modulated via orbitally mediated coupling with the structural modulation, and that the Dzyaloshinskii-Moriya and exchange striction mechanisms contribute equally to the polarization.