科研之友
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摘要
Electronic structure and magnetic properties of perovskite EuZrO3 have been investigated using the ab initio density-functional calculations with local spin density approximation (LSDA) and LSDA+U 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 EuZrO3. The spin magnetic moment of Eu ions is predited to be 6.82 mu(B), which is in well agreement with the experimental result of 6.87 mu(B.
- 出版日期2011-10-15
- 单位郑州大学
