First-principle investigation on perovskite La1-xEuxGaO3

doi:10.1088/1674-1056/25/12/123103

中国物理B ›› 2016, Vol. 25 ›› Issue (12): 123103-123103.doi: 10.1088/1674-1056/25/12/123103

• ATOMIC AND MOLECULAR PHYSICS • 上一篇下一篇

First-principle investigation on perovskite La_1-xEu_xGaO₃

Yanni Gu(顾艳妮), Sheng Xu(徐胜), Xiaoshan Wu(吴小山)

1. Laboratory of Solid State Microstructures and School of Physics, Nanjing University, Nanjing 210093, China;
2. Zhangjiagang Campus, Jiangsu University of Science and Technology, Zhangjiagang 215600, China

收稿日期:2016-07-07 修回日期:2016-08-28 出版日期:2016-12-05 发布日期:2016-12-05
通讯作者: Xiaoshan Wu E-mail:xswu@nju.edu.cn
基金资助:
Project supported by the National Natural Science Foundation of China (Grant Nos. U1332205, 11274153, 10974081, and 10979017) and the Postdoctoral Fund of Jiangsu Province, China (Grant No. 1301019B).

First-principle investigation on perovskite La_1-xEu_xGaO₃

Yanni Gu(顾艳妮)^1,2, Sheng Xu(徐胜)^1,2, Xiaoshan Wu(吴小山)¹

1. Laboratory of Solid State Microstructures and School of Physics, Nanjing University, Nanjing 210093, China;
2. Zhangjiagang Campus, Jiangsu University of Science and Technology, Zhangjiagang 215600, China

Received:2016-07-07 Revised:2016-08-28 Online:2016-12-05 Published:2016-12-05
Contact: Xiaoshan Wu E-mail:xswu@nju.edu.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos. U1332205, 11274153, 10974081, and 10979017) and the Postdoctoral Fund of Jiangsu Province, China (Grant No. 1301019B).

摘要/Abstract

摘要：

The pseudopotential method has been used to investigate the structural, electronic and magnetic properties of La_1-xEu_xGaO₃ (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 half-metal 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 La_1-xEu_xGaO₃ (x=0.75 and 1), which may lead to a rapid increasing in the total magnetic moment and therefore, antiferromagnetic-ferromagnetic transition happens.

关键词: spin-polarized calculations, electronic and magnetic properties, Eu-doped Prevskite LaGaO₃

Abstract:

Key words: spin-polarized calculations, electronic and magnetic properties, Eu-doped Prevskite LaGaO₃

中图分类号: (Spin-density functionals)

31.15.ej

31.15.ae (Electronic structure and bonding characteristics) 75.30.Hx (Magnetic impurity interactions)

顾艳妮, 徐胜, 吴小山. First-principle investigation on perovskite La_1-xEu_xGaO₃[J]. 中国物理B, 2016, 25(12): 123103-123103.

Yanni Gu(顾艳妮), Sheng Xu(徐胜), Xiaoshan Wu(吴小山). First-principle investigation on perovskite La_1-xEu_xGaO₃[J]. Chin. Phys. B, 2016, 25(12): 123103-123103.

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First-principle investigation on perovskite La_1-xEu_xGaO₃

First-principle investigation on perovskite La_1-xEu_xGaO₃

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