Half-metallicity and tetragonal distortion in semi-Heusler alloy FeCrSe
- School of Science, Hubei University of Automotive Technology, Shiyan 442002 (China)
- School of Physics, Huazhong University of Science and Technology, Wuhan 430074 (China)
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.
- OSTI ID:
- 22275627
- Journal Information:
- Journal of Applied Physics, Vol. 115, Issue 4; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-8979
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
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