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First Principles Study of Electronic Structure and Half-metallicity of Molecule-based Ferromagnet Cr[N(CN)2]2
Hai-ming Huang*,Shi-jun Luo,Guo-ying Liu,Kai-lun Yao
Author NameAffiliationE-mail
Hai-ming Huang* School of Science, Hubei University of Automotive Technology, Shiyan 442002, China smilehhm@163.com 
Shi-jun Luo School of Science, Hubei University of Automotive Technology, Shiyan 442002, China  
Guo-ying Liu School of Science, Hubei University of Automotive Technology, Shiyan 442002, China  
Kai-lun Yao School of Physics, Huazhong University of Science and Technology, Wuhan 430074, China International Center of Materials Physics, Chinese Academy of Sciences, Shenyang 110015, China  
Abstract:
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 mag-netic 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 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.
Key words:  First principles, Magnetic property, Half-metallic property
FundProject:
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
黄海铭*,罗时军,刘国营,姚凯伦
摘要:
基于第一性原理方法结合广义梯度近似,研究了分子基磁体Cr[N(CN)2]2的电子结构和半金属性. 对总能量,自旋极化的能带结构,态密度以及自旋磁矩的计算表明该分子磁体为半金属铁磁体.每个分子的总磁矩为2.00μB,其中Cr2+对分子磁矩的贡献较大,而配位体上的碳原子和氮原子的贡献相对较小.讨论了当晶格常数发生小幅变化时材料半金属性的变化.
关键词:  第一性原理,磁性,半金属性
DOI:10.1088/1674-0068/24/02/189-193
分类号: