Figure 35.

(a) Large-scale atomic-resolution STM topography (20 nm) of the 2H-MoTe₂ surface. The image reveals an approximately uniform density of two types of defects over the entire surface. (b) DFT+U-optimized geometry for Mo_sub defect. (c) DFT+U-optimized geometry of the Mo vacancy Mo_vac. (d) Magnetization density (0.001 electrons/bohr³) on the top surface of bulk 2H-MoTe₂ in AF configuration. Spin-up and spin-down states are shown in faint blue and orange isosurfaces, respectively. Note that spins also couple antiferromagnetically at the local level between the Mo impurity and the nearest Mo atoms. All panels are adapted with permission under a Creative Common CC BY-NC 4.0 license from ref (382). Copyright 2019 AAAS.