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Title: Ab initio study of structural, electronic, magnetic alloys: XTiSb (X = Co, Ni and Fe)

Structural, electronic and magnetic properties of three semi-Heusler compounds of CoTiSb, NiTiSb and FeTiSb were calculated by the method (FP-LAPW) which is based on the DFT code WIEN2k. We used the generalized gradient approximation (GGA (06)) for the term of the potential exchange and correlation (XC) to calculate structural properties, electronic properties and magnetic properties. Structural properties obtained as the lattice parameter are in good agreement with the experimental results available for the electronic and magnetic properties was that: CoTiSb is a semiconductor NiTiSb is a metal and FeTiSb is a half-metal ferromagnetic.
Authors:
;  [1] ;  [2] ; ;  [3]
  1. Laboratory of Physics of Materials and its Applications, Department of Physics, Faculty of sciences, University of M’sila (Algeria)
  2. Laboratory of Metallic and Semiconducting Materials (LMSM) University of Biskra,. Algeria (Algeria)
  3. Department of Physics, Faculty of sciences, University of Annaba (Algeria)
Publication Date:
OSTI Identifier:
22391309
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1653; Journal Issue: 1; Conference: APMAS 2014: 4. International Congress in Advances in Applied Physics and Materials Science, Fethiye (Turkey), 24-27 Apr 2014; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; ANTIMONIDES; APPROXIMATIONS; COBALT COMPOUNDS; CORRELATIONS; DENSITY FUNCTIONAL METHOD; ELECTRONIC STRUCTURE; IRON COMPOUNDS; LATTICE PARAMETERS; MAGNETIC PROPERTIES; NICKEL COMPOUNDS; POTENTIALS; SEMICONDUCTOR MATERIALS; TITANIUM COMPOUNDS; W CODES