Biaxial strain effect on the electronic and magnetic phase transitions in double perovskite La2FeMnO6: A first-principles study
Biaxial strain effect on the electronic and magnetic phase transitions in double perovskite La2FeMnO6: A first-principles study
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双轴应变对双钙钛矿 La2FeMnO6 电子和磁相变的影响：第一性原理研究
DOI：
10.1063/1.4818321
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发表时间：
2013-08-14
影响因子：
3.2
通讯作者：
Deng, Kaiming
中科院分区：
文献类型：
--
作者：
Qian, Yan;Wu, Haiping;Deng, Kaiming
采用密度泛函方法研究了双轴应变对双钙钛矿结构La 2FeMnO 6的电磁性质的影响。结果表明：La 2FeMnO 6在室温下表现为铁磁半导体，在整个拉伸应变下转变为铁磁半金属，在-8%以内的压应变下转变为铁磁金属，在-9%以上的压应变下转变为亚铁磁半导体.对于铁磁半金属和金属La_2FeMnO_6，它们的电子态和磁矩与室温下的化合物相比都有很小的变化。当压缩应变超过-9%时，铁磁La 2FeMnO 6中Fe和Mn的电子组态分别从高自旋态Fe 3+和中自旋态Mn 3+变为低自旋态和高自旋态。
The influence of biaxial strain on both the electronic and magnetic properties in double perovskite La2FeMnO6 is investigated by using density-functional calculations. The results show that La2FeMnO6 exhibits ferromagnetic semiconductor at ambient condition and turns into ferromagnetic half-metal under the whole tensile strain applied in this work, while the compound transfers into ferromagnetic metal under the compressive strain within −8% and into ferrimagnetic semiconductor with the compressive strain beyond −9%. For both ferromagnetic half-metallic and metallic La2FeMnO6, they exhibit very slight change in the electronic states and magnetic moments of the ions, comparing with those of the compound at ambient condition. The electronic configurations of Fe and Mn originating from the high-spin state Fe3+ and intermediate-spin state Mn3+ in ferromagnetic La2FeMnO6 emerge in the low-spin state and high-spin state in ferrimagnetic La2FeMnO6, respectively, when the compressive strain is beyond −9%.