First-principle investigation on perovskite La1-xEuxGaO3

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

Abstract

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.

Keywords: spin-polarized calculations electronic and magnetic properties Eu-doped Prevskite LaGaO₃

Received: 07 July 2016
Revised: 28 August 2016
Accepted manuscript online:

PACS:	31.15.ej	(Spin-density functionals)
	31.15.ae	(Electronic structure and bonding characteristics)
	75.30.Hx	(Magnetic impurity interactions)

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

Cite this article:

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

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First-principle investigation on perovskite La1-xEuxGaO3

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First-principle investigation on perovskite La_1-xEu_xGaO₃