DFT+U investigation of magnetocrystalline anisotropy of Mn-doped transition-metal dichalcogenide monolayers

Adlen Smiri, Sihem Jaziri, Samir Lounis, and Iann C. Gerber
Phys. Rev. Materials 5, 054001 – Published 3 May 2021

Abstract

Doped transition-metal dichalcogenide monolayers exhibit exciting magnetic properties for the benefit of two-dimensional spintronic devices. Using density functional theory (DFT) incorporating Hubbard-type correction (DFT+U) to account for the electronic correlation, we study the magnetocrystalline anisotropy energy (MAE) characterizing Mn-doped MS2 (M = Mo, W) monolayers. A single isolated Mn dopant exhibits a large perpendicular magnetic anisotropy of 35 meV (8 meV) in the case of Mn-doped WS2 (MoS2) monolayer. This value originates from the Mn in-plane orbitals degeneracy lifting due to the spin-orbit coupling. In pairwise doping, the magnetization easy axis changes to the in-plane direction with a weak MAE compared to single Mn doping. Our results suggest that diluted Mn-doped MS2 monolayers, where the Mn dopants are well separated, could potentially be a candidate for the realization of ultimate nanomagnet units for future magnetic storage applications.

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  • Received 4 March 2021
  • Accepted 16 April 2021

DOI:https://doi.org/10.1103/PhysRevMaterials.5.054001

©2021 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

Adlen Smiri

  • Faculté des Sciences de Bizerte, Laboratoire de Physique des Matériaux: Structure et Propriétés, Université de Carthage, 7021 Jarzouna, Tunisia and LPCNO, Université Fédérale de Toulouse Midi-Pyrénées and INSA, Centre National de la Recherche Scientifique, UPS, 135 Avenue de Rangueil, 31077 Toulouse, France

Sihem Jaziri

  • Faculté des Sciences de Bizerte, Laboratoire de Physique des Matériaux: Structure et Propriétés, Université de Carthage, 7021 Jarzouna, Tunisia and Faculté des Sciences de Tunis, Laboratoire de Physique de la Matiére Condensée and Département de Physique, Université Tunis el Manar, Campus Universitaire, 2092 Tunis, Tunisia

Samir Lounis

  • Peter Grünberg Institut and Institute for Advanced Simulation, Forschungszentrum Jülich and JARA, 52425 Jülich, Germany
  • and Faculty of Physics, University of Duisburg-Essen and CENIDE, 47053 Duisburg, Germany

Iann C. Gerber*

  • LPCNO, Université Fédérale de Toulouse Midi-Pyrénées and INSA, Centre National de la Recherche Scientifique, UPS, 135 Avenue de Rangueil, 31077 Toulouse, France

  • *igerber@insa-toulouse.fr

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Issue

Vol. 5, Iss. 5 — May 2021

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