Table 1 Tight-binding parameters and Harrison’s dimensionless coefficients proposed in this work and compared with original values
From: Quantum conductance of silicon-doped carbon wire nanojunctions
Harrison TB parameters | Present TB parameters | |||||
---|---|---|---|---|---|---|
α | C | Si | C | Si | ||
ε s | −19.38 | −14.79 | −18.89 | −13.5 | ||
ε p | −11.07 | −7.59 | −10.94 | −8.38 | ||
β | C-C | Si-Si | Si-C | C-C | Si-Si | Si-C |
η s,s,σ | −1.32 | −1.32 | −1.32 | −0.93 | −1.48 | −1.11 |
η s,p,σ | 1.42 | 1.42 | 1.42 | 0.94 | 1.19 | 0.95 |
η p,p,σ | 2.22 | 2.22 | 2.22 | 1.03 | 1.18 | 0.99 |
η p,p,Π | −0.63 | −0.63 | −0.63 | −0.59 | −0.41 | −0.62 |
β | C-C | Si-Si | Si-C | C-C | Si-Si | Si-C |
h s,s,σ | −5.95 | −2.08 | −3.70 | −4.19 | −2.33 | −3.11 |
h s,p,σ | 6.40 | 2.24 | 3.98 | 4.23 | 1.87 | 2.66 |
h p,p,σ | 10.01 | 3.50 | 6.22 | 4.64 | 1.86 | 2.77 |
h p,p,Π | −2.84 | −0.99 | −1.77 | −2.66 | −0.65 | −1.74 |
β | C-C | Si-Si | Si-C | C-C | Si-Si | Si-C |
d β | 1.3 | 2.2 | 1.649 | 1.3 | 2.2 | 1.649 |