First-principles calculations on spin-polarized transport properties of Mn4O4 cluster

Taking the Mn 4 O 4 cluster as a model system, the spin-polarized transport properties of the small cluster system were systematically probed. The theoretical investigations are based on density-functional theory and non-equilibrium Green’s functional method. The equilibrium transport mechanism is i...

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Bibliographic Details
Published in:Rare metals 2015-01, Vol.34 (1), p.45-50
Main Authors: Dai, Zhen-Xiang, Zheng, Gan-Hong, Wang, Bing, Wang, Wei-Wei, Ma, Yong-Qing, Zeng, Zhi
Format: Article
Language:English
Subjects:
Biomaterials
Chemistry and Materials Science
Energy
Materials Engineering
Materials Science
Metallic Materials
Nanoscale Science and Technology
Physical Chemistry
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Summary:Taking the Mn 4 O 4 cluster as a model system, the spin-polarized transport properties of the small cluster system were systematically probed. The theoretical investigations are based on density-functional theory and non-equilibrium Green’s functional method. The equilibrium transport mechanism is illustrated by the band structure of the electrode, the electronic structure of the Mn 4 O 4 cluster and the coupling between the cluster and the electrodes. To well understand the non-equilibrium mechanisms, one straightforward and simple band-matching model was proposed. Moreover, such a band-matching model can be extended to well illustrate the transport properties of other nano-scale systems.
ISSN:1001-0521
1867-7185
DOI:10.1007/s12598-013-0176-0