Table 2

Valley splitting values of 1/4 ML P-doped silicon obtained using different techniques
Technique Number of Valley
layers splitting
(meV)
Planar Wannier orbitala[30] 1,000 20
Tight binding (4 K)b[34] ∼150 ∼17
Tight binding (4 K)b[37] 120 25
Tight binding (300 K)b[36] ∼150 ∼17
40 7
80 6
DFT, SZP basis set a[32] 120 6
160 6
200 6
DFT, SZP: ordered b[31] 40 120
DFT, SZP: random disorder b[31] 40 ∼70
DFT, SZP: [110] direction alignment b[32] 40 ∼270
DFT, SZP: dimers b[32] 40 ∼85
DFT, SZP: random disorder b[32] 40 ∼80
DFT, SZP: clusters b[32] 40 ∼65
DFT, SZP: [100] direction alignment b[32] 40 ∼50
DFT, SZP: ordered, M=4b,c[32] 80 153
DFT, SZP: ordered, M=6b,c[32] 80 147
DFT, SZP: ordered, M=10b,c[32] 80 147
40 145.1
60 144.7
SZP, M=9 (this work)b,c 80 144.8
120 144.7
160 144.7
200 144.7
16 118.6
32 94.1
PW, M=9 (this work)b,d 40 93.5
60 93.3
80 93.2
40 100
60 99.5
DZP, M=9 (this work)b,c 80 99.5
120 99.3
160 99.6

Techniques are grouped by similarity. aImplicit doping; bExplicit doping; cM × M × 1k-points; dM × M × Nk-points; N as in Appendix 1.

Drumm et al.

Drumm et al. Nanoscale Research Letters 2013 8:111   doi:10.1186/1556-276X-8-111

Open Data