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Electronic and Magnetic Properties of Yttrium-doped Silicon Carbide Nanotubes: Density Functional Theory Investigations

Khaira, Jobanpreet S and Jain, Richa N and Chakraborty, Brahmananda and Ramaniah, Lavanya M (2015) Electronic and Magnetic Properties of Yttrium-doped Silicon Carbide Nanotubes: Density Functional Theory Investigations. In: 59th DAE Solid State Physics Symposium, DEC 16-20, 2014, VIT Univ, Vellore, INDIA.

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Official URL: http://dx.doi.org/10.1063/1.4918209

Abstract

The electronic structure of yttrium-doped Silicon Carbide Nanotubes has been theoretically investigated using first principles density functional theory (DFT). Yttrium atom is bonded strongly on the surface of the nanotube with a binding energy of 2.37 eV and prefers to stay on the hollow site at a distance of around 2.25 angstrom from the tube. The semi-conducting nanotube with chirality (4, 4) becomes half mettalic with a magnetic moment of 1.0 mu(B) due to influence of Y atom on the surface. There is strong hybridization between d orbital of Y with p orbital of Si and C causing a charge transfer from d orbital of the Y atom to the tube. The Fermi level is shifted towards higher energy with finite Density of States for only upspin channel making the system half metallic and magnetic which may have application in spintronic devices.

Item Type: Conference Proceedings
Additional Information: Copy right for this article belongs to the AMER INST PHYSICS, 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA
Keywords: Density Functional Theory; Transition Metal; Silicon Carbide Nanotube
Department/Centre: Division of Physical & Mathematical Sciences > Physics
Depositing User: Id for Latest eprints
Date Deposited: 14 Jan 2016 04:28
Last Modified: 14 Jan 2016 04:28
URI: http://eprints.iisc.ac.in/id/eprint/53113

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