<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mi>DFT</mml:mi><mml:mo>+</mml:mo><mml:mi>U</mml:mi></mml:mrow></mml:math> investigation of magnetocrystalline anisotropy of Mn-doped transition-metal dichalcogenide monolayers

Doped transition-metal dichalcogenides 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 electronic correlation, we study magnetocrystalline anisotropy energy (MAE) characterizing Mn-doped MS$_2$ (M=Mo, W) monolayers. A single isolated Mn dopant exhibits a large perpendicular 35 meV (8 meV) in case WS$_2$ (MoS$_2$) monolayer. This value originates from in-plane orbitals degeneracy lifting due spin-orbit coupling. In pairwise doping, magnetization easy axis changes direction with weak MAE compared doping. Our results suggest that diluted monolayers, where dopants are well separated, could potentially be candidate realization ultimate nanomagnet units.