First-principles calculations of electronic and magnetic properties of CeN: The LDA + U method

Author： Ai-Min Hao   Jing Bai  

Publisher： IOP Publishing

E-ISSN： 1741-4199|22|10|107102-107104

ISSN： 1674-1056

Source： Chinese Physics B, Vol.22, Iss.10, 2013-10, pp. : 107102-107104

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Abstract

Electronic and magnetic properties of CeN are investigated using first-principles calculations based on density functional 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.

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