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Title: Half-metallicity and tetragonal distortion in semi-Heusler alloy FeCrSe

Full-potential linearized augmented plane wave methods are carried out to investigate the electronic structures and magnetic properties in semi-Heusler alloy FeCrSe. Results show that FeCrSe is half-metallic ferromagnet with the half-metallic gap 0.31 eV at equilibrium lattice constant. Calculated total magnetic moment of 2.00μ{sub B} per formula unit follows the Slater-Pauling rule quite well. Two kinds of structural changes are used to investigate the sensitivity of half-metallicity. It is found that the half-metallicity can be retained when lattice constant is changed by −4.56% to 3.52%, and the results of tetragonal distortion indicate the half-metallicity can be kept at the range of c/a ratio from 0.85 to 1.20. The Curie temperature, cohesive energy, and heat of formations of FeCrSe are also discussed.
Authors:
;  [1] ;  [2] ;  [3]
  1. School of Science, Hubei University of Automotive Technology, Shiyan 442002 (China)
  2. School of Physics, Huazhong University of Science and Technology, Wuhan 430074 (China)
  3. (China)
Publication Date:
OSTI Identifier:
22275627
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 115; Journal Issue: 4; Other Information: (c) 2014 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; 36 MATERIALS SCIENCE; CHROMIUM SELENIDES; CURIE POINT; ELECTRONIC STRUCTURE; EQUILIBRIUM; FERROMAGNETISM; FORMATION HEAT; HEUSLER ALLOYS; IRON COMPOUNDS; LATTICE PARAMETERS; MAGNETIC MOMENTS; MAGNETIC PROPERTIES; POTENTIALS; SENSITIVITY; WAVE PROPAGATION