Electronic and magnetic properties of the N monodoping and (Mn, N)-codoped ZrS2
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Electronic and magnetic properties of the N monodoping and (Mn, N)-codoped ZrS2 are investigated using the first-principles calculation. We find that the N monodoping ZrS2 monolayer is nonmagnetic metallic, while the (Mn, N)-codoped ZrS2 monolayer shows magnetic material properties. The first, second and third nearest-neighboring (Mn, N)-codoped ZrS2 monolayer shows half-metallic material, magnetic semiconductor and magnetic metal properties, respectively. Mn atom induces highly localized states within the band gap. The polarized charges mostly come from Mn 3d orbitals, less from the 2p orbitals of N and 3p orbitals of S atoms, and hardly from the 4d orbitals of the neighboring Zr atoms. As well as, we find that hybridization between the Mn 3d and the S 3p or N 2p orbitals leads to the ferromagnetic and antiferromagnetic coupling. The present work provides a route to harness the magnetic properties of ZrS2 monolayer for spintronic applications.
This work is supported by a Grant from the National Natural Science Foundation of China (NSFC) under the Grant No. 11504092 and Training plan of youth backbone teacher of institution of higher learning of Henan province and High Performance Computing Center of Henan Normal University.
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