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

doi:10.1088/1674-1056/22/10/107102

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 μ_B per unit cell.

Keywords: first-principles calculations strongly correlated system electronic structure magnetic properties

Received: 05 March 2013
Revised: 17 April 2013
Accepted manuscript online:

PACS:	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)
	71.20.Eh	(Rare earth metals and alloys)
	71.27.+a	(Strongly correlated electron systems; heavy fermions)
	81.40.Rs	(Electrical and magnetic properties related to treatment conditions)

Fund: Project supported by the National Basic Research Program of China (Grant Nos. 2010CB731600 and 2010CB731604-2).

Corresponding Authors: Hao Ai-Min
E-mail: aiminhao1991@aliyun.com

Cite this article:

Hao Ai-Min (郝爱民), Bai Jing (白静) First-principles calculations of electronic and magnetic properties of CeN：The LDA+U method 2013 Chin. Phys. B 22 107102

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

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