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国家重点基础研究发展计划(2010CB731604-2)

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First-principles calculations of electronic and magnetic properties of CeN:The LDA +U method
2013年
Electronic and magnetic properties of CeN are investigated using first-principles calculations based on density func- tional theory (DFT) with the LDA + U method. Our results show that CeN is a half-metal. The majority-spin electron band structure has metallic intersections, whereas the minority-spin electron band structure has a semiconducting gap straddling the Fermi level. A small indirect energy gap occurs between X and W. The calculated magnetic moment is 0.99 μb per unit cell.
郝爱民白静
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