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- Title
First-principles study on the band structure, magnetic and elastic properties of half-metallic.
- Authors
Qi, Santao; Zhang, Chuan-Hui; Chen, Bao; Shen, Jiang
- Abstract
In this study, we have investigated the structural, electronic, magnetic and elastic properties of the full-Heusler alloy in the framework of density functional theory with generalized gradient approximation (GGA). The calculated results showed that was stable in ferrimagnetic configuration and crystallized in the -type structure. From the band structure and density of states calculation results, we concluded that belongs to a kind of half-metallic compound with an indirect band gap of 0.37 eV. Immediately thereafter, we have analyzed the origin of half-metallic band gap. The total magnetic moment of at the stable state is per formula unit, obeying the Slater-Pauling rule . In addition, various mechanical properties have been obtained and discussed based on the three principle elastic tensor elements and for the first time in the present work. We expect that our calculated results may trigger the application of in future spintronics field.
- Subjects
ENERGY bands; ELASTIC properties of metals; AXIOMS; MAGNETIC properties of metals; DENSITY functional theory; APPROXIMATION theory
- Publication
Modern Physics Letters B, 2015, Vol 29, Issue 24, p-1
- ISSN
0217-9849
- Publication type
Article
- DOI
10.1142/S0217984915501390