期刊
APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING
卷 128, 期 10, 页码 -出版社
SPRINGER HEIDELBERG
DOI: 10.1007/s00339-022-06070-2
关键词
Heusler alloys; Defect; Half-metallicity; Magnetism
资金
- National Natural Science Foundation of China [11864021, 12164024]
- Natural Science Foundation of Gansu Province [20JR5RA399, 21JR7RA294]
- Foundation of A Hundred Youth Talents Training Program of Lanzhou Jiaotong University
In this study, the stability, electronic, and magnetic properties of defective CrLaCoAl alloy were investigated. The results showed that the alloy exhibited half-metallic behavior and had potential applications in spintronic devices.
In our previous works [J. Phys. Chem. Solids 163 (2022) 110600], the CrLaCoAl alloy had been predicted to be half-metallic ferrimagnet with high Curie temperature, and it met the dynamic, mechanical and thermal stabilities. Furthermore, a smaller convex hull indicated that it was likely to be prepared in experiment. However, the half-metallicity of CrLaCoAl alloy is possible to be destroyed by defect. Therefore, it is necessary to study the stability, electronic and magnetic properties of defective CrLaCoAl. Results show that the formation energies of the Cr-La, Co-Al swap and Al(Cr), Co(La) antisite are negative, indicating that they are likely to be formed in the process of crystal growth. Among them, the formation energy of the Al(Cr) antisite is the lowest in defects, and the spin polarization is as high as 93.72%. In addition, the spin polarization of all antisites is over 60% except for the Cr(Al), La(Cr) and La(Al) antisite. High spin polarization in defect is favorable in spintronic application.
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