First-principle investigation on perovskite La1-xEuxGaO3简

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...

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Published in:中国物理B：英文版 2016 (12), p.227-231
Main Author: 顾艳妮 徐胜 吴小山
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description 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.
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title First-principle investigation on perovskite La1-xEuxGaO3简
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