First Principles Study of Electronic Structure and Half-metallicity of Molecule-based Ferromagnet Cr N(CN)(2) (2)

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	First Principles Study of Electronic Structure and Half-metallicity of Molecule-based Ferromagnet Cr N(CN)(2) (2)
	H. M. Huang; S. J. Luo; G. Y. Liu; K. L. Yao
	2011
发表期刊	Chinese Journal of Chemical Physics
ISSN	1674-0068
卷号	24 期号:2 页码:189-193
摘要	The electronic structure and half-metallicity of molecule-based ferromagnet Cr [N(CN)(2)](2) have been investigated using first-principles with generalized gradient approximation. The total energy, spin-polarized electronic band structure, density of states (DOSs) and spin magnetic moments were all calculated. The calculations reveal that the compound Cr[N(CN)(2)](2) is a really half-metallic ferromagnet with a integral magnetic moment of 2.0000 mu(B) per molecule in the optimized lattice constant. Based on the spin distribution and the DOS, it is found that the total magnetic moment is mainly from the Cr(2+) with relative small contribution from C and N atoms. The sensitivity of the half-metallicity to small change in lattice constant is also discussed.
部门归属	[huang, hai-ming; luo, shi-jun; liu, guo-ying] hubei univ automot technol, sch sci, shiyan 442002, peoples r china. [yao, kai-lun] huazhong univ sci & technol, sch phys, wuhan 430074, peoples r china. [yao, kai-lun] chinese acad sci, int ctr mat phys, shenyang 110015, peoples r china.;huang, hm (reprint author), hubei univ automot technol, sch sci, shiyan 442002, peoples r china, peoples r china;smilehhm@163.com
关键词	First Principles Magnetic Property Half-metallic Property Ab-initio 1st-principles Pressure Magnets
URL	查看原文
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/30406
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	H. M. Huang,S. J. Luo,G. Y. Liu,et al. First Principles Study of Electronic Structure and Half-metallicity of Molecule-based Ferromagnet Cr N(CN)(2) (2)[J]. Chinese Journal of Chemical Physics,2011,24(2):189-193.
APA	H. M. Huang,S. J. Luo,G. Y. Liu,&K. L. Yao.(2011).First Principles Study of Electronic Structure and Half-metallicity of Molecule-based Ferromagnet Cr N(CN)(2) (2).Chinese Journal of Chemical Physics,24(2),189-193.
MLA	H. M. Huang,et al."First Principles Study of Electronic Structure and Half-metallicity of Molecule-based Ferromagnet Cr N(CN)(2) (2)".Chinese Journal of Chemical Physics 24.2(2011):189-193.