(2) Calculations of the band dispersion in the diamond structure, where the nonspin polarized collinear calculation with the lattice constant of 5.43 Ang. was performed using Si_PBE19.vps and Si7.0s2p2d1 or Si7.0s3p3d2f1, and the Fermi level is taken to be the top of valence band. The input file used for the OpenMX calculations can be found at SidiaBand.dat . For comparison the result by the Wien2k code is also shown, where the calculation was performed by default setting in the Ver. 10.1 of Wien2k.





Equilibrium bond length (Ang.)  Dipole moment (Debye)  Atomization energy (kcal/mol)  Atomization energy (couterpoise corrected) (kcal/mol)  





Si9.0s2p2d1, O7.0s2p2d1  1.539  3.22  194.76  194.32 
Si9.0s3p3d2f1, O7.0s3p3d2f1  1.540  3.06  196.55  196.45 
Other calc.  1.54 ^{a}    191.4 ^{a}   
Expt.  1.51^{b}  3.0983^{c}  189 ^{d}   




