Table 2 Defect tight-binding parameters

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

CN

ϵdefect

σ

\({{\rm{t}}}_{{1}^{st}}^{{\mathbf{CB}}}\)

\({{\rm{t}}}_{{2}^{nd}}^{{\mathbf{CN}}}\)

\({{\rm{t}}}_{{3}^{rd}}^{{\mathbf{CB}}}\)

\({{\rm{t}}}_{\rm{SR}}^{{\mathbf{BB}}}\)

SR+LR

2.611

0.110

−2.772

−0.044

−0.415

−0.830

SR

2.813

0.106

−2.835

−0.015

−0.471

−0.904

LR

3.208

0.094

−2.932

0.028

−0.400

 

w/o

3.092

0.088

−2.917

−0.031

−0.380

 

CB

ϵdefect

σ

\({{\rm{t}}}_{{1}^{st}}^{{\mathbf{CN}}}\)

\({{\rm{t}}}_{{2}^{nd}}^{{\mathbf{CB}}}\)

\({{\rm{t}}}_{{3}^{rd}}^{{\mathbf{CN}}}\)

\({{\rm{t}}}_{\bf{SR}}^{{\mathbf{NN}}}\)

SR+LR

0.142

0.091

−3.164

−0.758

−0.735

−0.090

SR

−0.268

0.092

−3.414

−0.801

−0.698

−0.323

LR

0.053

0.086

−3.106

−0.830

−0.837

 

w/o

0.178

0.092

−3.102

−0.761

0.683

 

CBN

\({\epsilon }_{\,{\mathbf{N}}}^{\mathbf{defect}\,}\)

σN

\({\epsilon }_{\,{\mathbf{B}}}^{\mathbf{defect}}\)

σB

\({{\rm{t}}}_{{1}^{st}}^{{\mathbf{CC}}}\)

 

LR

4.363

0.077

0.303

0.124

−3.003

 
  1. The table contains the predicted parameters for the respective hopping models used for the comparison of the monomers and the parameters for the carbon dimer. Superscript of the hopping terms denote the elements of the hopping neighbors. Subscripts for the dimer denote the species of the substituted host atom. The hopping terms for the dimer are the hopping terms of the respective w/o model. The energies are in eV.
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