First principles study on ferromagnetism of diluted magnetic semiconductor Li(Zn, Mn)N

Based on the first-principles calculations, the ferromagnetic origin and magnetic mechanisms of the Li(Zn, Mn)N system were investigated. The systems with different concentrations of magnetic moments and carriers were established. Compared with the Li16+y(Zn15Mn)N16 systems, the Li16+y(Zn14Mn2)N16 s...

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Bibliographic Details
Published in:Journal of applied physics 2018-11, Vol.124 (20)
Main Authors: Cui, Y., Zhu, J. G., Tao, H. L., Liu, S. M., Lv, Y. Z., He, M., Song, B., Zhang, Z. H.
Format: Article
Language:English
Subjects:
Applied physics
Ferromagnetism
First principles
Magnetic moments
Magnetic semiconductors
Magnetism
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Summary:Based on the first-principles calculations, the ferromagnetic origin and magnetic mechanisms of the Li(Zn, Mn)N system were investigated. The systems with different concentrations of magnetic moments and carriers were established. Compared with the Li16+y(Zn15Mn)N16 systems, the Li16+y(Zn14Mn2)N16 systems are more stable. Different from the Li15(Zn14Mn2)N16 system, Li16(Zn14Mn2)N16 and Li18(Zn14Mn2)N16 systems are anti-ferromagnetic semiconductors; the ferromagnetic state of the Li17(Zn14Mn2)N16 system is the preferred state. The spin magnetic moments mostly originated from Mn-3d states strongly hybridized with the N-2p and Li-2s states around the Fermi level. The ferromagnetic mechanism can be explained by the Mn-N-Mn chain with the p-d hybridization.
ISSN:0021-8979
1089-7550
DOI:10.1063/1.5057399