Near Surface Stoichiometry in UO₂: A Density Functional Theory Study

Figure 3

Calculated local electrostatic potential versus normalized distance of (110) surface. The integer number along the horizontal axis is the atomic layer being the bulk-truncated position and 11 is the topmost surface layer. We used -averaged local electrostatic potential. The relative position of relaxed surface layers is determined by the minimum of the local electrostatic potential. E-Fermi, O_I-Fermi and -Fermi are the Fermi levels of the corresponding surface (bulk-truncated, O interstitial and O vacancy) calculations.