Electronic and magnetic properties of double perovskites Sr2Fe1-xCrxMoO6: the first principles study

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作者：
机构：
[1] [1,Yang, Xiao-Lan
来源：
Yang, Xiao-Lan | 1600年 / Journal of Functional Materials卷 / 45期
关键词：
Strontium compounds - Molybdenum compounds - Chromium - Iron compounds - Calculations - Magnetic properties - Magnetic moments - Perovskite;
D O I：
10.3969/j.issn.1001-9731.2014.15.003
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摘要：
The electronic structure and magnetic properties of double perovskites Sr2Fe1-xCrxMoO6 system in different Cr content (x=0, 1/3, 0.5 and 1) corresponding to the Sr2Fe1-xCrxMoO6 supper cell structure were caculated by the first principle method. The calculation results showed that: the obtained lattice parameters, total magnetic moments and magnetic moments per Fe ion of Sr2Fe1-xCrxMoO6 decrease, with the increase of Cr doping (x=0.5), the spin-up electronic density near the Fermi energy increases, the compounds change to be metallic, but Sr2Fe1-xCrxMoO6 (x=0, 1/3, and 1) still to be half-metalic. The calculation results coincided with the existing experiments and theories well, which offered theoretical data for application in further.
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