Perturbed densities of states DOS 0 (ε) (blue lines) in comparison with the initial ones (red lines) for the cubia lattices and schematic representations of atomic charges distributions induced by the substitutional defects. Dashed vertical lines show the Fermi level. Individual panels correspond to the following systems: a) sc v = −1; b) sc v = 1; c) bcc v = −1; d) bcc v = 1; e) fcc v = −1; f) fcc v = 1. Radii of the spheres are proportional to the charge of the atom (notice the different scales of Q 0 for different lattices in Table 2). Red spheres correspond to the positive charge, blue -to the negative. The biggest sphere in all cases is located on the defect site ("0"). On the plots red filling between the curves corresponds to the increase of the diagonal electronic density on the site and blue one -to decrease.

Perturbed densities of states DOS 0 (ε) (blue lines) in comparison with the initial ones (red lines) for the cubia lattices and schematic representations of atomic charges distributions induced by the substitutional defects. Dashed vertical lines show the Fermi level. Individual panels correspond to the following systems: a) sc v = −1; b) sc v = 1; c) bcc v = −1; d) bcc v = 1; e) fcc v = −1; f) fcc v = 1. Radii of the spheres are proportional to the charge of the atom (notice the different scales of Q 0 for different lattices in Table 2). Red spheres correspond to the positive charge, blue -to the negative. The biggest sphere in all cases is located on the defect site ("0"). On the plots red filling between the curves corresponds to the increase of the diagonal electronic density on the site and blue one -to decrease.

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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...

Contexts in source publication

Context 1
... the pole of the initial GF in bcc. For bcc G (0) 00 is even function of ε and G (0) 00 is odd. In addition, due to the presence of the pole at ε = 0, G (0) 00 has a discontinuity there. Therefore, one would observe a discontinuity of the perturbed function DOS 0 (ε) at ε = 0, which is indeed observed in our numerical results described below (see Fig. ...
Context 2
... Coulomb repulsion in the unperturbed system (γ 0 = 0.6), two-center (nearest neighbor) Coulomb repulsion in the unperturbed system (γ 1 = 0.3) and a variation of the Coulomb integrals in the defect (δγ 0 = −0.1 and δγ 1 = 0.1). The resulting perturbed DOS 0 (ε) together with obtained charge distributions are depicted in Fig.2; numerical values of charges and the electronic 7 energy variations due to the defect formation are collected in Table 2. ...
Context 3
... before the perturbation cluster involves four orbitals -one excluded from the π-system and three its Color code and other legend is the same as in Fig. 2. Narrow peaks on the plots above the band in panel a) and below the band in panel b) correspond to the local states formed predominantly of the defect orbital. nearest neighbors. The perturbation itself reduces to nullifying the hopping matrix elements between the excluded site and its neighbors. The resulting charge distribution as ...