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Next: 11.14 tl.hcp.so(Crystalline Noncollinear Magnetism:結晶ノンコリニア磁性) Up: 11 Sample Calculation Previous: 11.12 pt.fcc.so(Crystalline Noncollinear Magnetism:結晶ノンコリニア磁性)

11.13 si.diamond.so(Crystalline Noncollinear Magnetism:結晶ノンコリニア磁性)

It is a test calculation of the Si crystal with the spin-orbit interaction.

スピン軌道相互作用を取り入れたシリコン結晶のチェック計算。


Property(性質)  
crystal structure diamond lattice IBRAV=2
space group $F \frac{4_{1}}{d} \bar{3} \frac{2}{m}, O_{h}^{7}$
lattice constant 10.26 a.u.
xc potentail PW91
energy cut-offs 25 Ry, 150 Ry
k point sampling Monkhost & Pack $8\times8\times8$, NKPT=60


next up previous contents index
Next: 11.14 tl.hcp.so(Crystalline Noncollinear Magnetism:結晶ノンコリニア磁性) Up: 11 Sample Calculation Previous: 11.12 pt.fcc.so(Crystalline Noncollinear Magnetism:結晶ノンコリニア磁性)
Copyright (C), Tatsuki Oda (oda@cphys.s.kanazawa-u.ac.jp, Kanazawa University)