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Structural, electronic and magnetic properties of Fe and Co monatomic nanochains encapsulated in BN nanotube bundle

Published online by Cambridge University Press:  13 June 2013

Sirvan Naderi ,
Masoud Shahrokhi ,
Hamid Reza Noruzi ,
Ahmad Gurabi  and
Rostam Moradian
Sirvan Naderi
Affiliation:
Young Researchers Club, Kermanshah Branch, Islamic Azad University, Kermanshah, Iran
Masoud Shahrokhi*
Affiliation:
Young Researchers Club, Kermanshah Branch, Islamic Azad University, Kermanshah, Iran
Hamid Reza Noruzi
Affiliation:
Department of Physics, Islamic Azad University, Kermanshah Branch, Kermanshah, Iran
Ahmad Gurabi
Affiliation:
Department of Physics, Islamic Azad University, Kermanshah Branch, Kermanshah, Iran
Rostam Moradian
Affiliation:
Physics Department, Faculty of Science, Razi University, Kermanshah, Iran Nano Science and Technology Research Center, Razi University, Kermanshah, Iran Computational Physical Science Research Laboratory, Department of Nano-Science, Institute for Studies in Theoretical Physics and Mathematics (IPM), P.O. Box 19395-5531, Tehran, Iran
*
ae-mail: shahrokhimasoud37@gmail.com
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Abstract

The structural, electronic and magnetic properties of transition metal TM (TM = Fe and Co) monatomic nanochains encapsulated inside and between (6,6) boron nitride nanotube (BNNT) bundle have been investigated by the first-principles calculations in the framework of the density functional theory. Our results show that intercalation of TM chains leads to the significant changes in the geometrical structure. All TM chains TM-Chs@BNNT bundle systems have negative formation energy so they are stable and exothermic. It is found that all these TM-Chs@BNNTs bundle systems are ferromagnetic and a spin splitting between spin up and down is observed. The spin polarization and the magnetic moment of the systems depend on the position and the type of the transition metal atomic chains.

Type
Research Article
Information
The European Physical Journal - Applied Physics , Volume 62 , Issue 3 , June 2013 , 30402
Copyright
© EDP Sciences, 2013

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