Investigations on p- and n-type diluted magnetic semiconductors X/Mn-codoped LiZnN (X= Li, Na and K)

• Published in: Journal of alloys and compounds 2020-04, Vol.821, p.153235, Article 153235
• Main Authors: Cui, Y., Zhu, J.G., Tao, H.L., Liang, Y., Wang, M.F., Li, L., He, M., Song, B., Zhang, Z.H.
• Format: Article
• Language: English
• Subjects: Carrier; Ferromagnetism; First principles; First-principles calculation; LiZnN; Magnetic moments; Magnetic properties; Magnetic properties and electronic structure; Magnetic semiconductors; Magnetism; N-type semiconductors; Sodium
• ISSN: 0925-8388; 1873-4669
• DOI: 10.1016/j.jallcom.2019.153235

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. •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 Li17(Zn14Mn2)N16, Li16K(Zn14Mn2)N16 and Li16(Zn13MnNa)N16 exhibited FM states.•Mn atoms provided the magnetic moment forming the Mn–N–Mn chain with the p-d hybridization coupling.