First-principle investigation on perovskite La1-xEuxGaO3

The pseudopotential method has been used to investigate the structural, electronic and magnetic properties of La1-xEuxGaO3 （x = 0, 0.25, 0.5, 0.75, and 1） within the scheme of generalized gradient approximation. The spin-polarized calculations demonstrate that the ground state is an antiferromagneti...

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Bibliographic Details
Published in:中国物理B：英文版 2016-12, Vol.25 (12), p.223-227
Main Author: 顾艳妮 徐胜 吴小山
Format: Article
Language:English
Subjects:
广义梯度近似
电子性质
离子替换
第一性原理
自旋极化
钙钛矿结构
铁磁性
铁磁转变
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Summary:The pseudopotential method has been used to investigate the structural, electronic and magnetic properties of La1-xEuxGaO3 （x = 0, 0.25, 0.5, 0.75, and 1） within the scheme of generalized gradient approximation. The spin-polarized calculations demonstrate that the ground state is an antiferromagnetic insulator for x ≤ 0.5, while it is ferromagnetic halfmetal at x 〉 0.5. The substitutions of magnetic Eu ions for non-magnetic La ions produce and strength spin polarization, which forcefully urges the system from the insulator to the half metal. Meanwhile, Eu doping strengthens a stoner mechanism for ferromagnetism of La1-xEuxGaO3 （x = 0.75 and 1）, which may lead to a rapid increasing in the total magnetic moment and therefore, antiferromagnetic-ferromagnetic transition happens.
ISSN:1674-1056
2058-3834
DOI:10.1088/1674-1056/25/12/123103