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Title: Electronic and magnetic properties of yttrium-doped silicon carbide nanotubes: Density functional theory investigations

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 Å from the tube. The semi-conducting nanotube with chirality (4, 4) becomes half mettalic with a magnetic moment of 1.0 µ{sub 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.
Authors:
 [1] ;  [2] ; ;  [3]
  1. Department of Nanotechnology, Sri Guru Granth Sahib World University, Fatehgarh Sahib, Punjab -202002 (India)
  2. Indian Institute Of Science, Bangalore, 560012 (India)
  3. High Pressure and Synchrotron Radiation Physics Division, Bhabha Atomic Research Centre, Mumbai-400085 (India)
Publication Date:
OSTI Identifier:
22490592
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1665; Journal Issue: 1; Conference: 59. DAE solid state physics symposium 2014, Tamilnadu (India), 16-20 Dec 2014; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ATOMS; BINDING ENERGY; CHIRALITY; DENSITY FUNCTIONAL METHOD; DENSITY OF STATES; DOPED MATERIALS; ELECTRONIC STRUCTURE; EV RANGE; FERMI LEVEL; MAGNETIC MOMENTS; MAGNETIC PROPERTIES; NANOTUBES; SILICON CARBIDES; SURFACES; YTTRIUM