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首页> 外文期刊>Physica, B. Condensed Matter >Antiferromagnetism of perovskite EuZrO_3 from a first-principles study
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Antiferromagnetism of perovskite EuZrO_3 from a first-principles study

机译：钙钛矿EuZrO_3的反铁磁性来自第一性原理研究

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Electronic structure and magnetic properties of perovskite EuZrO _3 have been investigated using the ab initio density-functional calculations with local spin density approximation (LSDA) and LSDAU methods. The results that are obtained reveal that the antiferromagnetic G-type arrangement is more stable than other possible configurations. The ground G-AFM state shows the insulator property with an energy gap of about 0.27 eV at U=0 eV. It is found that the energy gap strongly depends on the correction potential parameter of U due to the strong interaction of the f electrons of Eu in EuZrO _3. The spin magnetic moment of Eu ions is predited to be 6.82μ_B, which is in well agreement with the experimental result of 6.87μ_B.
机译：钙钛矿EuZrO _3的电子结构和磁性能已使用从头算密度函数和局部自旋密度近似（LSDA）和LSDAU方法进行了研究。获得的结果表明，反铁磁G型结构比其他可能的结构更稳定。 G-AFM的基态在U = 0 eV时显示出约0.27 eV的能隙的绝缘体特性。发现由于EuZrO _3中Eu的f电子之间的强相互作用，能隙强烈依赖于U的校正电势参数。 Eu离子的自旋磁矩为6.82μB，与实验结果6.87μB非常吻合。

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