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Next: 3.1.5 IBRAV=103 body-centered cubic Up: 3.1 Input of lattice Previous: 3.1.3 IBRAV=102 face-centered cubic


3.1.4 IBRAV=3 body-centered lattice(体心立方格子)

CELLDM(1) $=a$, $\Omega=a^{3}/2$
$({\bf a}_{1},{\bf a}_{2},{\bf a}_{3})= ({\bf x},{\bf y},{\bf z})
\left(
\beg...
...\frac{a}{2} \\
\frac{a}{2} & \frac{a}{2} & -\frac{a}{2}
\end{array} \right)$
$({\bf b}_{1},{\bf b}_{2},{\bf b}_{3})= \frac{2 \pi}{a}
({\bf x},{\bf y},{\bf ...
...egin{array}{ccc}
0 & 1 & 1 \\
1 & 0 & 1 \\
1 & 1 & 0
\end{array} \right)$
Calculation example(計算例):bcc-Fe(ferrromagnetism:強磁性)
next up previous contents index
Next: 3.1.5 IBRAV=103 body-centered cubic Up: 3.1 Input of lattice Previous: 3.1.3 IBRAV=102 face-centered cubic
Copyright (C), Tatsuki Oda (oda@cphys.s.kanazawa-u.ac.jp, Kanazawa University)