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First-principle investigation on perovskite La1-xEuxGaO3 |
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 |
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Abstract 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 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 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.
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Received: 07 July 2016
Revised: 28 August 2016
Accepted manuscript online:
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PACS:
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31.15.ej
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(Spin-density functionals)
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31.15.ae
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(Electronic structure and bonding characteristics)
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75.30.Hx
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(Magnetic impurity interactions)
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Fund: 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). |
Corresponding Authors:
Xiaoshan Wu
E-mail: xswu@nju.edu.cn
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Cite this article:
Yanni Gu(顾艳妮), Sheng Xu(徐胜), Xiaoshan Wu(吴小山) First-principle investigation on perovskite La1-xEuxGaO3 2016 Chin. Phys. B 25 123103
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