Figure 2
From: Atomistic Corrective Scheme for Supercell Density Functional Theory Calculations of Charged Defects
(a) Energy vs. L −1 of (black discs) a cubic array of unit point charges and (red discs) unit Gaussian charges of width 4 a 0. (b) Energy vs. L −1 of (black discs) a point charge with q = +2 and (blue discs) two unit Gaussian charges of width 1 a 0 separated by a distance of \(10\sqrt{3}{a}_{0}\). For clarity, schematics of the charged periodic systems, as well as the Makov-Payne formula and the Madelung constant obtained by fitting the energy values at large L are shown as insets.
