中国物理B ›› 2013, Vol. 22 ›› Issue (10): 107102-107102.doi: 10.1088/1674-1056/22/10/107102

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇    下一篇

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

郝爱民, 白静   

  1. School of Resources and Materials, Northeastern University at Qinhuangdao, Qinhuangdao 066004, China
  • 收稿日期:2013-03-05 修回日期:2013-04-17 出版日期:2013-08-30 发布日期:2013-08-30
  • 基金资助:
    Project supported by the National Basic Research Program of China (Grant Nos. 2010CB731600 and 2010CB731604-2).

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

Hao Ai-Min (郝爱民), Bai Jing (白静)   

  1. School of Resources and Materials, Northeastern University at Qinhuangdao, Qinhuangdao 066004, China
  • Received:2013-03-05 Revised:2013-04-17 Online:2013-08-30 Published:2013-08-30
  • Contact: Hao Ai-Min E-mail:aiminhao1991@aliyun.com
  • Supported by:
    Project supported by the National Basic Research Program of China (Grant Nos. 2010CB731600 and 2010CB731604-2).

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摘要： 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.

关键词: first-principles calculations, strongly correlated system, electronic structure, magnetic properties

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.

Key words: first-principles calculations, strongly correlated system, electronic structure, magnetic properties

中图分类号:  (Density functional theory, local density approximation, gradient and other corrections)

  • 71.15.Mb
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)