First-principles investigations of the magnetic properties of graphite boron nitride sheet induced by Fe doping

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成果类型：

期刊论文

作者：

Deng, Xiaohui*;Wang, Wenwei;Zhang, Dengyu;Lu, Wei;Fan, Bingbing

通讯作者：

Deng, Xiaohui

作者机构：

[Wang, Wenwei; Deng, Xiaohui; Zhang, Dengyu] Hengyang Normal Univ, Dept Phys & Elect Informat Sci, Hengyang 421008, Peoples R China.

[Lu, Wei] Hong Kong Polytech Univ, Dept Appl Phys, Kowloon, Hong Kong, Peoples R China.

[Fan, Bingbing] City Univ Hong Kong, Dept Phys & Mat Sci, Hong Kong, Hong Kong, Peoples R China.

[Fan, Bingbing] City Univ Hong Kong, COSDAF, Hong Kong, Hong Kong, Peoples R China.

[Fan, Bingbing] Zhengzhou Univ, Sch Mat Sci & Engn, Zhengzhou, Henan, Peoples R China.

通讯机构：

[Deng, Xiaohui] H

Hengyang Normal Univ, Dept Phys & Elect Informat Sci, Hengyang 421008, Peoples R China.

语种：

英文

关键词：

Antiferromagnetics;B atoms;Boron atom;Coupling mechanism;Coupling theory;Fe doping;First-principles;First-principles investigations;Heisenberg exchange;Mulliken population analysis;Polarization method;Antiferromagnetism;Atoms;Boron;Graphite;Magnetic moments;Nitrides;Semiconductor doping;Spin dynamics;Exchange coupling

期刊：

JOURNAL OF PHYSICS-CONDENSED MATTER

ISSN：

0953-8984

年：

2010

卷：

期：

页码：

205501

DOI：

10.1088/0953-8984/22/20/205501

基金类别：

Hunan Provincial Education DepartmentHunan Provincial Education Department [09A013]

机构署名：

本校为第一且通讯机构

院系归属：

物理与电子工程学院

摘要：

The first-principles spin polarization method is used to investigate the magnetic properties of graphite boron nitride (g-BN) sheet induced by Fe doping. We find that a nitrogen or boron atom substituted by Fe can induce a magnetic moment. From standard Mulliken population analysis, we also find that the magnetic moment is mainly dominated by Fe 3d states. Using Heisenberg exchange coupling theory, we study the exchange coupling mechanisms by constructing two-Fe centers in g-BN. The results show the presence of relatively strong exchange coupling for two-Fe substituted two-B atoms and the coup...

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First-principles investigations of the magnetic properties of graphite boron nitride sheet induced by Fe doping

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