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(Color online) (a) The calculated chemical potential range of O and N that stabilizes TaON, (b) the formation energy change as a function of the chemical potential points A, B, C and D as shown in (a) for neutral defects.
(Color online) The change of the defect formation energy as a function of the Fermi energy at the chemical potential points A (left), C (center), and D (right). The slope of the change shows the charge state q, and only the most stable charge state is plotted for certain Fermi energy. The turning points show the transition energy levels at which the charge states change.
(Color online) The plot of the TaON crystal structure (a), the charge density isosurface (in green, with the density of 3 × 10−6 electron per Å3) of the single-particle ON (b) and VO (c) defect states. Thecircles in oliver, red, and steelblue show the Ta, O, and N atoms, respectively, and the dashed circles show the defect sites.
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