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Investigations on ferromagnetism of Li and Mn codoped LiZnN by first‐principles calculations
Author(s) -
Cui Yan,
Zhu Ji Guo,
Tao Hua Long,
Liu Shi Min,
Lv Yun Zhuo,
He Ming,
Song Bo,
Zhang Zhi Hua
Publication year - 2019
Publication title -
journal of the american ceramic society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.9
H-Index - 196
eISSN - 1551-2916
pISSN - 0002-7820
DOI - 10.1111/jace.15900
Subject(s) - ferromagnetism , antiferromagnetism , condensed matter physics , manganese , fermi level , materials science , magnetic moment , doping , electronic structure , physics , electron , metallurgy , quantum mechanics
Electronic structures and magnetic properties of Li and Mn codoped LiZnN systems were investigated by using the first‐principles calculations. Mn‐doped LiZnN systems preferred the antiferromagnetic states, while Mn/Li codoped LiZnN systems were ferromagnetic and more stable than the Mn‐doped LiZnN systems. The magnetic moments mostly arose from Mn‐3d states, which hybridized with N‐2p and Li‐2s states near the Fermi level. The ferromagnetic coupling was suggested to be attributed to the p‐d hybridization by the Mn–N–Mn chain. The results indicated that nonstoichiometry of Li was very essential for the ferromagnetism of Li(Zn,Mn)N system.