| 分子基磁体Cr[N(CN)2]2电子结构和半金属性的第一性原理研究 |
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| 引用本文： | 刘国营,姚凯伦,罗时军,黄海铭.分子基磁体Cr[N(CN)2]2电子结构和半金属性的第一性原理研究[J].化学物理学报(中文版),2011,24(2):189-193. |
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| 作者姓名： | 刘国营 姚凯伦 罗时军 黄海铭 |
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| 摘 要： |
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| 收稿时间： | 2010-12-15 |
First Principles Study of Electronic Structure and Half-metallicity of Molecule-based Ferromagnet Cr[N(CN)2]2 |
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| Hai-ming Huang,Shi-jun Luo,Guo-ying Liu,Kai-lun Yao.First Principles Study of Electronic Structure and Half-metallicity of Molecule-based Ferromagnet Cr[N(CN)2]2[J].化学物理学报(中文版),2011,24(2):189-193. |
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| Authors: | Hai-ming Huang Shi-jun Luo Guo-ying Liu Kai-lun Yao |
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| Institution: | 1.School of Science, Hubei University of Automotive Technology, Shiyan 442002, China2.School of Physics, Huazhong University of Science and Technology, Wuhan 430074, China; International Center of Materials Physics, Chinese Academy of Sciences, Shenyang 110015, China |
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| Abstract: | The electronic structure and half-metallicity of molecule-based ferromagnet CrN(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 mag-netic moments were all calculated. The calculations reveal that the compound CrN(CN)2]2 is a really half-metallic ferromagnet with a integral magnetic moment of 2.0000 μB 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 Cr2+ with relative small contribution from C and N atoms. The sensitivity of the half-metallicity to small change in lattice constant is also discussed. |
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| Keywords: | First principles Magnetic property Half-metallic property |
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