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11.24 c.nt.0700(One-Dimensional Nonmagnetism:1次元系非磁性)
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11 Sample Calculation
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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.u.
a.u.(2.46 Å)
xc potentail
PW91
energy cut-offs
25 Ry, 250 Ry
k point sampling
Monkhost & Pack
,
NKPT=15
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11.24 c.nt.0700(One-Dimensional Nonmagnetism:1次元系非磁性)
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11 Sample Calculation
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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)