Perturbed densities of states DOS 0 (ε) (blue lines) compared with the ideal ones (red lines) for the substitution defect in p-cubium : a) v = −0.5; b) v = 0.5. Color scheme is the same as in Figure 2.

Perturbed densities of states DOS 0 (ε) (blue lines) compared with the ideal ones (red lines) for the substitution defect in p-cubium : a) v = −0.5; b) v = 0.5. Color scheme is the same as in Figure 2.

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We present a software package GoGreenGo -- aimed to model local perturbations of periodic systems due to either chemisorption or point defects. The electronic structure of an ideal crystal is obtained by worldwide distributed standard quantum physics/chemistry codes, then processed by various tools performing projection to atomic orbital basis sets...

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... DOS's projected on one of the p-orbitals of the defect site "0" are plotted on Fig. 3 for the negative and positive perturbation. Resulting charge distributions exhibit similar behavior as in sc with some specific variations. First of all, the charges decay faster than in sc: they become negligible beyond 3rd neighbors for v = −0.5 and beyond 4th for v = 0.5. Moreover, charge signs follow a different pattern: (i) for v ...