| First-principles calculations of electronic and magnetic properties of CeN： The LDA ＋ U method |
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| 引用本文： | 郝爱民,白静. First-principles calculations of electronic and magnetic properties of CeN： The LDA ＋ U method[J]. 中国物理 B, 2013, 0(10): 460-462 |
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| 作者姓名： | 郝爱民 白静 |
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| 作者单位： | School of Resources and Materials, Northeastern University at Qinhuangdao, Qinhuangdao 066004, China |
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| 基金项目： | 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 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.
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| 关 键 词： | 第一性原理计算 电子能带结构 磁学性质 LDA 基于密度 十字路口 费米能级 半金属 |
First-principles calculations of electronic and magnetic properties of CeN:The LDA +U method |
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| Abstract: | first-principles calculations, strongly correlated system, electronic structure, magnetic properties |
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| Keywords: | first-principles calculations strongly correlated system electronic structure magnetic properties |
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