Fig. 4: Pristine band structures and hopping parameter models in the presence of the defect. | npj Computational Materials

Fig. 4: Pristine band structures and hopping parameter models in the presence of the defect.

From: A machine learning approach to predict tight-binding parameters for point defects via the projected density of states

Fig. 4: Pristine band structures and hopping parameter models in the presence of the defect.

a DFT (blue) and the TB (orange) band structure fitted to reproduce the DFT band structure along \(\overline{MK}\). Red dotted line indicates range for later PDOS calculations. b Defect and its nearest neighbors and the adaptations used for the pristine hopping parameters. The short-range (SR) impact on the hopping parameters is described with an additional parameter between the nearest neighbors (1NN) of the defect. The long-range impact effects all other hopping parameters via a distance dependence between the hopping neighbors.

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