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Next: 11.24 c.nt.0700(One-Dimensional Nonmagnetism:1次元系非磁性) Up: 11 Sample Calculation Previous: 11.22 pt.s111.ml03.esm(Surface Nonmagnetism:表面非磁性)

11.23 c.nt.0404(One-Dimensional System Nonmagnetism:1次元系非磁性)

It is calcualtion of armchair(4,4) carbon nanotubes(CNT) . The density of states is calculated by the tetrahedron method.

アームチェア(4,4)カーボンナノチューブ(CNT) の電子状態計算を行う。状態密度も四面体法で計算する。


Property(性質)  
crystal structure 1 dimentional system IBRAV=6
lattice constant $a=20.65059$ a.u. $c/a=0.22511357$ $c=4.65$ a.u.(2.46 Å)
xc potentail PW91
energy cut-offs 25 Ry, 250 Ry
k point sampling Monkhost & Pack $1\times1\times30$, NKPT=15


next up previous contents index
Next: 11.24 c.nt.0700(One-Dimensional Nonmagnetism:1次元系非磁性) Up: 11 Sample Calculation Previous: 11.22 pt.s111.ml03.esm(Surface Nonmagnetism:表面非磁性)
Copyright (C), Tatsuki Oda (oda@cphys.s.kanazawa-u.ac.jp, Kanazawa University)