Magnetic Properties of Single-wall ZnS Nanotubes Doped with Fe Atoms

CHINESE JOURNAL OF COMPUTATIONAL PHYSICS ›› 2015, Vol. 32 ›› Issue (1): 93-100.

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Magnetic Properties of Single-wall ZnS Nanotubes Doped with Fe Atoms

XIE Jianming, CHEN Hongxia

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

Received:2013-12-28 Revised:2014-06-03 Online:2015-01-25 Published:2015-01-25
Supported by:
Supported by Natural Science Foundation of China (11247235,11404279);Qinglan Project of Jiangsu Province

Abstract

Abstract: Magnetic properties of single-wall ZnS nanotubes (NTs) doped with Fe atoms are studied with first-principles calculations.Formation energies of doped NTs are smaller than that of pristine one,which indicating that doping is an exothermic reaction.Monodoped NTs has atom-like magnetic moments mainly due to 3d component of Fe atoms.It indicates that Fe-doped ZnS NTs tend to adopt antiferromagnetic (AFM) configurations.To obtain room temperature ferromagnetism,we replaced an S atom by a C atom and found that C atom prefers to substitute S atom connecting two Fe atoms.Ferromagnetic (FM) state energy is lower than that of AFM state by 164 meV.It implies that room temperature ferromagnetism is expected in these systems.

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

CLC Number:

O469

XIE Jianming, CHEN Hongxia. Magnetic Properties of Single-wall ZnS Nanotubes Doped with Fe Atoms[J]. CHINESE JOURNAL OF COMPUTATIONAL PHYSICS, 2015, 32(1): 93-100.

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Magnetic Properties of Single-wall ZnS Nanotubes Doped with Fe Atoms

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