Mn/C共掺杂ZnS纳米管磁性质研究

计算物理 ›› 2017, Vol. 34 ›› Issue (2): 237-244.

Mn/C共掺杂ZnS纳米管磁性质研究

陈红霞, 胡小艳, 庄国策

盐城师范学院新能源与电子工程学院, 盐城 224002

收稿日期:2016-03-29 修回日期:2016-06-07 出版日期:2017-03-25 发布日期:2017-03-25
作者简介:CHEN Hongxia (1977-), female, doctor, associate professor, major in first-principles calculation on structure and property of materials, E-mail:13961948017@163.com
基金资助:
Supported by the Natural Science Foundation of China (11404279, 11247235, 11547263) and Qinglan Project of Jiangsu Province

Comparative Study on Magnetic Properties of Mn/C Codoped ZnS Nanotubes

CHEN Hongxia, HU Xiaoyan, ZHUANG Guoce

College of New Energy and Electronic Engineering, Yancheng Teachers University, Yancheng 224002, China

Received:2016-03-29 Revised:2016-06-07 Online:2017-03-25 Published:2017-03-25

摘要/Abstract

摘要： 采用第一性原理密度泛函理论系统地研究Mn原子单掺杂和双掺杂ZnS纳米管的结构、电子性质和磁性质.掺杂纳米管的形成能比纯纳米管形成能更低，表明掺杂是个放热过程.掺杂纳米管的能隙远小于纯纳米管能隙.计算结果表明Mn掺杂纳米管趋于反铁磁态.为了获得室温铁磁性，用一个C原子替代一个S原子.发现铁磁态能量比反铁磁态能量低0.454 eV.如此大的能量差表明这类材料中有可能获得室温铁磁性.

关键词: 共掺杂, 纳米管, 磁性质, 密度泛函理论

Abstract: Structural, electronic and magnetic properties of ZnS nanotubes (NTs) doped with Mn atoms are studied with first-principles calculations. Formation energies of doped NTs are smaller than that of the pristine, indicating that doing process is an exothermic reaction. Band gaps of doped NTs are narrower than that of the pristine. It indicates that Mn-doped ZnS NTs tends to adopt antiferromagnetic (AFM) configuration. To obtain room temperature ferromagnetism, we replaced a S atom by a C atom. Ferromagnetic (FM) states are lower in energy than AFM states by 0.454 eV. Such energy difference implies that room temperature ferromagnetism can be expected in the system.

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

中图分类号:

O469

陈红霞, 胡小艳, 庄国策. Mn/C共掺杂ZnS纳米管磁性质研究[J]. 计算物理, 2017, 34(2): 237-244.

CHEN Hongxia, HU Xiaoyan, ZHUANG Guoce. Comparative Study on Magnetic Properties of Mn/C Codoped ZnS Nanotubes[J]. CHINESE JOURNAL OF COMPUTATIONAL PHYSICS, 2017, 34(2): 237-244.

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