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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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 |
|---|---|
| Series.: | AIP Conference Proceedings |
| Publisher: | AMER INST PHYSICS |
| 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 |
| 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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