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Abstract First principle calculation was performed to discuss electronic structures and magnetic properties of X/Mn-codoped LiZnN (X = Li, Na and K) systems. The X/Mn-codoped LiZnN (X = Li, Na and K) systems were… Click to show full abstract
Abstract First principle calculation was performed to discuss electronic structures and magnetic properties of X/Mn-codoped LiZnN (X = Li, Na and K) systems. The X/Mn-codoped LiZnN (X = Li, Na and K) systems were magnetic, and Li/Mn-codoped LiZnN system had the most stable structure. In contrast with interstitial atoms, Li+, Na+ and K+ replacing Zn2+ ions was preferred in the Mn-doped LiZnN system. The n-type Li17(Zn14Mn2)N16 and Li16K(Zn14Mn2)N16, and p-type Li16(Zn13MnNa)N16 systems had ferromagnetic orderings. The origin of ferromagnetism for X/Mn-codoped LiZnN (X = Li, Na and K) system could be explained by p-d hybridization coupling, and the magnetic moments were mainly provided by the 3d states of Mn.
Journal Title: Journal of Alloys and Compounds
Year Published: 2020
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