The electronic structure and magnetic properties of Na NpO2(OH)(2) by first-principles calculations

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	The electronic structure and magnetic properties of Na NpO2(OH)(2) by first-principles calculations
	S. C. Zhu; K. L. Yao; G. Y. Gao; Y. Ni
	2013
发表期刊	Journal of Magnetism and Magnetic Materials
ISSN	0304-8853
卷号	343 页码:208-213
摘要	The electronic structure and the magnetic properties of Na[NpO2(OH)(2)] have been studied using the full-potential linearized augmented plane wave (FP-LAPW) method based on density-functional theory (DFT). The spin magnetic moments, the total and partial density of states (DOS) and the electronic band structure of the FM and AFM states are calculated. From the calculated results, we can see that Na[NpO2(OH)(2)] has a stable ferromagnetic ground state and an antiferromagnetic metastable state. In the FM states, the calculated magnetic moments reveal that the spin magnetic moments per molecule are 2.000 mu(B) which mainly come from the NpO2+. The electronic structure shows that both the FM ground state and the AFM metastable state of the compound have semiconducting characteristics. (C) 2013 Elsevier B.V. All rights reserved.
部门归属	[zhu, sicong ; yao, kailun ; gao, guoying ; ni, yun] huazhong univ sci & technol, sch phys, wuhan 430074, peoples r china. [zhu, sicong ; yao, kailun ; gao, guoying ; ni, yun] huazhong univ sci & technol, wuhan natl high magnet field ctr, wuhan 430074, peoples r china. [yao, kailun] chinese acad sci, int ctr mat phys, shenyang 110015, peoples r china. ; yao, kl (reprint author), huazhong univ sci & technol, sch phys, wuhan 430074, peoples r china. ; sicongzhu31@gmail.com ; klyao@mail.hust.edu.cn
关键词	Fp-lapw Dft Gga Magnetic Properties Electronic Structure Crystal-structure Neptunium
URL	查看原文
语种	英语
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/71751
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	S. C. Zhu,K. L. Yao,G. Y. Gao,et al. The electronic structure and magnetic properties of Na NpO2(OH)(2) by first-principles calculations[J]. Journal of Magnetism and Magnetic Materials,2013,343:208-213.
APA	S. C. Zhu,K. L. Yao,G. Y. Gao,&Y. Ni.(2013).The electronic structure and magnetic properties of Na NpO2(OH)(2) by first-principles calculations.Journal of Magnetism and Magnetic Materials,343,208-213.
MLA	S. C. Zhu,et al."The electronic structure and magnetic properties of Na NpO2(OH)(2) by first-principles calculations".Journal of Magnetism and Magnetic Materials 343(2013):208-213.