Spin-lattice coupling and helical-spin driven ferroelectric polarization in multiferroic CuFeO2
Spin-lattice coupling and helical-spin driven ferroelectric polarization in multiferroic CuFeO2
复制标题
多铁性 CuFeO2 中的自旋晶格耦合和螺旋自旋驱动的铁电极化
DOI：
10.1063/1.3486158
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发表时间：
2010-09
影响因子：
4
通讯作者：
Dong Zhengchao
中科院分区：
文献类型：
--
作者：
Ji Xianming;Zhong Chonggui;Cao Haixia;Jiang Xuefan;Fang Jianhuai;Dong Zhengchao
基于密度泛函理论，通过共线和非共线磁结构计算，阐明了多铁性CuFeO_2的铁电性起源。通过比较不同磁序的晶格几何结构和电子结构，我们证实了自旋排列在带隙的形成、总能量的降低和磁矩的增加中起着重要的作用。然而，由于螺旋自旋有序，CuFeO2系统经历了大的晶格畸变。特别是，强杂交的Fe 3d与O 2p状态驱动铁电极化，这提供了第一原理的理解CuFeO 2中的多铁性。
Based on density functional theory, we elucidate the origin of ferroelectricity of multiferroic CuFeO2 with collinear and noncollinear magnetic structure calculations. By comparing the lattice geometry and electronic structures of different magnetic orderings, we confirm that the up-up-down-down spin arrangement plays an important role in the formation of band gap, the decrease in total energy, and the increase in magnetic moment. However, the system of CuFeO2 undergoes a large lattice distortion due to helical-spin ordering. In particular, the strong hybridizations of Fe 3d with O 2p states drive ferroelectric polarization, which provides a first-principle understanding of multiferroicity in CuFeO2.
影响因子：
3.7
作者：
Eyert, Volker;Fresard, Raymond;Maignan, Antoine
通讯作者：
Maignan, Antoine
影响因子：
1.7
作者：
Arima, Taka-hisa
通讯作者：
Arima, Taka-hisa
影响因子：
3.3
作者：
Kresse, G;Furthmuller, J
通讯作者：
Furthmuller, J