Working Paper Article Version 1 This version is not peer-reviewed

Magnetism and Magnetocystalline Anisotropy of Localized 1H/1T by S Atom Sliding

Version 1 : Received: 23 November 2019 / Approved: 24 November 2019 / Online: 24 November 2019 (15:42:56 CET)

How to cite: Jekal, E.; Phuong, D. Magnetism and Magnetocystalline Anisotropy of Localized 1H/1T by S Atom Sliding. Preprints 2019, 2019110291 Jekal, E.; Phuong, D. Magnetism and Magnetocystalline Anisotropy of Localized 1H/1T by S Atom Sliding. Preprints 2019, 2019110291

Abstract

Monolayered MoS2 is energetically most stable when it has a 1H phase, but 1H to 1T phase transition (1H→1T) is easily realized by various ways. Even though magnetic moment is not observed during 1H1T, 0.049 µB/MoS2 is obtained in local 1T phase; 75% 2H and 25% 1T phases are mixed in (2×2) supercell. Furthermore, non-negligible magnetocrystalline anisotropy (MCA) energy is occured. Most magnetic moment as well as MCA are originated by 1T phased Mo atom5 in the supercell, while electronic structures of other atoms are similar to non-magnetic. Due to this, magnetic/non-magnetic boundary is created in the monolayered MoS2. Our result suggests that MoS2 can be applied for spintronics such as a spin transistor.

Subject Areas

DFT calculation; magnetism; MoS

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