Cr掺杂ZnS纳米管结构和磁性质

计算物理 ›› 2016, Vol. 33 ›› Issue (1): 91-98.

Cr掺杂ZnS纳米管结构和磁性质

陈红霞, 谢建明, 刘成林, 胡小艳

盐城师范学院物理科学与电子技术学院, 江苏盐城 224000

收稿日期:2014-12-23 修回日期:2015-03-26 出版日期:2016-01-25 发布日期:2016-01-25
作者简介:陈红霞(1977-),female,doctor,associate professor,major in first-principles calculation on structure and property of materials,E-mail:chenhongxia1@sina.com
基金资助:
Supported by Natural Science Foundation of China(11404279,11247235) and Qinglan Project of Jiangsu Province

Structures and Magnetic Properties of ZnS Nanotubes Doped with Cr Atom

CHEN Hongxia, XIE Jianming, LIU Chenglin, HU Xiaoyan

College of Physical Science and Electronic Techniques, Yancheng Teachers University, Yancheng 224002, China

Received:2014-12-23 Revised:2015-03-26 Online:2016-01-25 Published:2016-01-25
Supported by:
Supported by Natural Science Foundation of China(11404279,11247235) and Qinglan Project of Jiangsu Province

摘要/Abstract

摘要： 采用第一性原理密度泛函理论系统研究Cr原子单掺杂和双掺杂单壁ZnS纳米管的结构和磁性质.研究发现掺杂纳米管的形成能比纯纳米管的形成能低，说明掺杂过程是放热的.单掺杂纳米管的总磁矩主要来自Cr原子3d态的贡献.结果表明Cr原子掺杂单壁ZnS纳米管趋向于铁磁态.但铁磁态和反铁磁态的能量差仅为0.036 eV.为获得室温铁磁性，我们用一个C原子替代掺杂体系中的一个S原子.计算发现铁磁态的能量比反铁磁态低0.497eV.表明此掺杂体系可能获得室温铁磁性.

关键词: 密度泛函理论, 纳米管, 磁性质, 共掺杂

Abstract: Structures and magnetic properties of Cr monodoped and bidoped single-wall ZnS nanotubes are studied with firstprinciples calculations. Formation energies of doped nanotube are lower than those of pristine ones, indicating that doing process is an exothermic reaction. Doped nanotubes have atom-like magnetic moments mainly due to 3d component of Cr atoms. Our results indicate that Cr-doped ZnS nanotubes tends to adopt ferromagnetic (FM) configuration. Energy differences between FM and antiferrimagnetic (AFM) is only 36 meV. To obtain room temperature ferromagnetism, we replace one S atom by C atom. Its FM states are lower in energy than AFM states by 497 meV. Such large energy differences imply that room temperature ferromagnetism could be expected.

Key words: density functional theory, nanotube, magnetic property, codoping

中图分类号:

O469

陈红霞, 谢建明, 刘成林, 胡小艳. Cr掺杂ZnS纳米管结构和磁性质[J]. 计算物理, 2016, 33(1): 91-98.

CHEN Hongxia, XIE Jianming, LIU Chenglin, HU Xiaoyan. Structures and Magnetic Properties of ZnS Nanotubes Doped with Cr Atom[J]. CHINESE JOURNAL OF COMPUTATIONAL PHYSICS, 2016, 33(1): 91-98.

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