Figure 36.

Calculated magnetization of the antisite defect. (a) Occupation number versus rigid potential shifts α for antisite defects for the bare, noninteracting potential χ₀ and the interacting potential χ. From the angular coefficients of both curves we can extract the optimum U_LR for our system, U_LR = – χ^–1.³⁸⁵ (b) Variation of the local magnetization at the defect antisite versus U. At U = 0, no magnetic moments are observed as the defect shows a symmetric configuration at the Mo–Mo bonds. At U > 0.5 eV, this symmetry is broken and the defect develops an appreciable magnetic moment that increases with U as a result of the increased localization of the bands. All panels are adapted with permission under a Creative Common CC BY-NC license from ref (382). Copyright 2019 AAAS.