Fig. 5: Orbital symmetry labels for different cutoff radii.

All defect states with an energy inside the band gap of the host material are classified according to the irreps of the point group of the defect. The c_α coefficient is a measure of the degree to which a defect state transforms according to irrep α. Performing the symmetry analysis within a radius of a few Å of the center of symmetry leads to a correct classification of the totally symmetric a₁ state and the degenerate e_x and e_y states of the neutral sulfur vacancy in MoS₂. The isosurfaces of the orbitals are shown as insets and the energy eigenvalues reference to the VBM.