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11.11 pb.fcc.so(Crystalline Noncollinear Magnetism:結晶ノンコリニア磁性)
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11 Sample Calculation
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11.9 o2-d.c-base(Crystalline Magnetism:結晶磁性)
11.10 au.fcc.so(Crystalline Noncollinear Magnetism:結晶ノンコリニア磁性)
It is a calculation of an equilibrium lattice constant
and a bulk modulus when the spin-orbit interaction
is considered.
スピン軌道相互作用
を取り入れた場合の、平衡格子定数
と体積弾性率の計算。
Property(性質)
crystal structure
face centered lattice
IBRAV=2
space group
lattice constant
7.66 a.u.
xc potentail
CA-PZ(LSDA)
energy cut-offs
30 Ry, 250 Ry
k point sampling
Monkhost & Pack
,
NKPT=110
Next:
11.11 pb.fcc.so(Crystalline Noncollinear Magnetism:結晶ノンコリニア磁性)
Up:
11 Sample Calculation
Previous:
11.9 o2-d.c-base(Crystalline Magnetism:結晶磁性)
Copyright (C), Tatsuki Oda (oda@cphys.s.kanazawa-u.ac.jp, Kanazawa University)