First-principles study of the stability, magnetic and electronic properties of Fe and Co monoatomic chains encapsulated into copper nanotube
First-principles study of the stability, magnetic and electronic properties of Fe and Co monoatomic chains encapsulated into copper nanotube
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封装在铜纳米管中的Fe和Co单原子链的稳定性、磁性和电子性质的第一性原理研究
DOI：
10.1140/epjb/e2017-80078-7
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发表时间：
2017-07
影响因子：
1.6
通讯作者：
Zhang Jian-Min
中科院分区：
文献类型：
--
作者：
Ma Liang-Cai;Ma Ling;Zhang Jian-Min
采用基于密度泛函理论的第一性原理计算方法，系统研究了铜纳米管中Fe和Co单原子链的稳定性、磁性和电子性质.杂化结构的结合能明显高于相应的独立TM链，表明TM链在封装到铜纳米管中后显着稳定。外层Cu和内层TM原子之间形成的键表现出一定程度的共价键特征。Fe@CuNW和Co@CuNW混合结构的基态为铁磁态，计算了内部TM原子的自旋和轨道磁矩。的混合结构的磁晶各向异性能（MAE）的增强了近四倍相比，相应的独立TM链，表明混合结构可以用于高密度磁存储。此外，在Fe@CuNT混合结构中，易磁化轴由独立Fe链中的沿轴沿着方向转变为垂直于轴方向。在费米能级的大的自旋极化也使得杂化系统作为自旋电子器件的良好的潜在材料而引起人们的兴趣。
By using first-principles calculations based on density-functional theory, the stability, magnetic and electronic properties of Fe and Co monoatomic chains encapsulated into copper nanotube are systematically investigated. The binding energies of the hybrid structures are remarkably higher than those of corresponding freestanding TM chains, indicating the TM chains are significantly stabilized after encapsulating into copper nanotube. The formed bonds between outer Cu and inner TM atoms show some degree of covalent bonding character. The magnetic ground states of Fe@CuNW and Co@CuNW hybrid structures are ferromagnetic, and both spin and orbital magnetic moments of inner TM atoms have been calculated. The magnetocrystalline anisotropy energies (MAE) of the hybrid structures are enhanced by nearly fourfold compared to those of corresponding freestanding TM chains, indicating that the hybrid structures can be used in ultrahigh density magnetic storage. Furthermore, the easy magnetization axis switches from that along the axis in freestanding Fe chain to that perpendicular to the axis in Fe@CuNT hybrid structure. The large spin polarization at the Fermi level also makes the hybrid systems interesting as good potential materials for spintronic devices.
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影响因子：
2.1
作者：
Nan Li;Xiaotian Li;Xiao-Ju Yin;Wen Wang;S. Qiu
通讯作者：
Nan Li;Xiaotian Li;Xiao-Ju Yin;Wen Wang;S. Qiu
DOI：
10.1007/s11433-013-5387-8
发表时间：
2014-02
期刊：
Science China Physics, Mechanics and Astronomy
影响因子：
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作者：
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通讯作者：
Y. Duan;Jian-min Zhang;K. Xu
影响因子：
3.7
作者：
Kresse, G;Furthmuller, J
通讯作者：
Furthmuller, J
DOI：
10.1007/s11430-014-4948-7
发表时间：
2014-09
期刊：
Science China Earth Sciences
影响因子：
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作者：
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通讯作者：
Qingbao Duan;Xiaosong Yang
影响因子：
2.1
作者：
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通讯作者：
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