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Table 1 Lattice constants, buckling constants, formation energies (E f ), band gap energies (E g ), and magnetism of one-side semihydrogenated silicene, germanene, SiGe, SiC, and GeC monolayers with boat, chair, and zigzag configurations. The NM, FM, and AFM represent nonmagnetism, ferromagnetism, and antiferromagnetism, respectively

From: Band Gap Characters and Ferromagnetic/Antiferromagnetic Coupling in Group-IV Monolayers Tuned by Chemical Species and Hydrogen Adsorption Configurations

  Lattice constant (Å) Buckling constant (Å) E f (eV) E g (eV) Magnetism
Silicene 3.876 0.444 - Metal NM
Chair 3.897 0.670 −3.272 1.094 FM
3.895(e) 0.676(e)   0.94(e) FM(e, g, h, i)
3.861(f) 0.691(f)   1.74(f)  
3.85(g)    0.95(g)
3.896(h)    0.84(h)
    1.79(i)
Boat 3.897 1.282 −3.579 1.105 NM
3.898(h)    0.84(h) NM(h, i)
    1.79(i)  
Zigzag 3.880 1.226 −3.612 0.161 NM
3.878(h)    Metal(h) NM(h, i)
    Metal(i)  
Germanene 4.030 0.683 - Metal NM
Chair 4.076 0.751 −2.975 0.652 FM
4.111(e) 0.758(e)   0.41(e) FM(e)
4.057(f) 0.742(f)   1.32(f)
Boat 4.094 1.321 −3.360 0.262 NM
Zigzag 4.164 1.266 −3.373 0.347 NM
SiGe 3.963 0.573 - Metal NM
Chair (H-SiGe) 4.003 0.704 −3.295 0.944 FM
  0.7418(b)   0.6485(b) FM(b)
    1.495(c)  
Chair (SiGe-H) 4.003 0.702 −2.985 1.099 FM
  0.7436(b)   0.8604(b) FM(b)
Boat 4.008 1.069 −3.424 1.133 NM
Zigzag 4.046 1.151 −3.457 0.243 NM
SiC 3.083 0 - 2.586 NM
Chair (H-SiC) 3.141 0.378 −2.496 0.940 FM
  0.32(a)   0.81(a) FM(a, d)
  0.378(d)   0.85(d)  
Chair (SiC-H) 3.100 0.583 −2.866 1.469 AFM
  0.62(a)   0.34(a) FM(a)
  0.572(d)   1.19(d) AFM(d)
Boat 3.150 0.520 −3.339 2.120 NM
Zigzag 3.170 0.696 −3.440 1.577 NM
GeC 3.231 0 - 2.183 NM
Chair (H-GeC) 3.288 0.422 −2.511 1.234 FM
Chair (GeC-H) 3.268 0.618 −3.313 1.007 FM
Boat 3.300 0.586 −3.430 1.661 NM
Zigzag 3.332 0.725 −3.475 1.222 NM
  1. LDA: a, [44]. GGA: b, [45]; d, [48]; e, [49]; g, [50]; h, [56]. HSE06: c, [45]; f, [49]; i, [55]