First-principlescalculationsonspin-polarizedtransportpropertiesofMn4O4cluster

被引：0

作者：

ZhenXiang Dai ^{[1
]}

GanHong Zheng ^{[1
]}

Bing Wang ^{[1
]}

WeiWei Wang ^{[1
]}

YongQing Ma ^{[1
]}

Zhi Zeng ^{[2
]}

机构：

[1] School of Physics and Materials Science, Anhui University

[2] Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences

来源：

RareMetals | 2015年 / 34卷 / 01期

关键词：

Cluster; First-principles; Band-matching model; Transport mechanism;

D O I：

暂无

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

Taking the Mn4O4 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 nonequilibrium Green's functional method. The equilibrium transport mechanism is illustrated by the band structure of the electrode, the electronic structure of the Mn4O4 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.

引用

页码：45 / 50

页数：6

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