The half-metallicity of LiMgPdSn-type quaternary Heusler alloys FeMnScZ (Z=Al, Ga, In): A first-principle study
- Department of Mechanical and Electrical Engineering, Hebei University of Science and Technology, Tangshan Branch, TangShan, 063000 (China)
Based on the first-principles calculations, quaternary Heusler alloys FeMnScZ (Z=Al, Ga, In) including its phase stability, band gap, the electronic structures and magnetic properties has been studied systematically. We have found that, in terms of the equilibrium lattice constants, FeMnScZ (Z=Al, Ga, In) are half-metallic ferrimagnets, which can sustain the high spin polarization under a very large amount of lattice distortions. The half-metallic band gap in FeMnScZ (Z=Al, Ga, In) alloys originates from the t{sub 1u}-t{sub 2g} splitting instead of the e{sub u}-t{sub 1u} splitting. The total magnetic moments are 3μB per unit cell for FeMnScZ (Z=Al, Ga, In) alloys following the Slater–Pauling rule with the total number of valence electrons minus 18 rather than 24. According to the study, the conclusion can be drawn that all of these compounds which have a negative formation energy are possible to be synthesized experimentally.
- OSTI ID:
- 22488591
- Journal Information:
- AIP Advances, Vol. 5, Issue 5; Other Information: (c) 2015 Author(s); Country of input: International Atomic Energy Agency (IAEA); ISSN 2158-3226
- Country of Publication:
- United States
- Language:
- English
Similar Records
Half-Metallic Ferrimagnetism in CoFeNbZ (Z = Al, Si, Ge, Sn) Quaternary Heusler Alloys: a DFT Study
Robust Half-Metallicity in Quaternary Heusler Compounds KSrNZ (Z = O, S, and Se)