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LSDA<br />
Dudarev U=8 J=0.95<br />
n(E) (states/eV atom)<br />
4<br />
2<br />
0<br />
−2<br />
−4<br />
t 2g<br />
e g<br />
n(E) (states/eV atom)<br />
4<br />
2<br />
0<br />
−2<br />
−4<br />
t 2g<br />
e g<br />
−4 −2 0 2 4 6 8 10<br />
−4 −2 0 2 4 6 8 10<br />
E(eV)<br />
E(eV)<br />
¢¢mNi<br />
= 1.15 µ B<br />
¢¢mNi<br />
= 1.71 µ B<br />
E gap = 0.44 eV E gap = 3.38 eV<br />
Experiment<br />
= 1.64 - 1.70 µ B E gap = 4.0 - 4.3 eV<br />
¢¢mNi<br />
M. MARSMAN, <strong>VASP</strong> WORKSHOP, VIENNA 10-15 FEBRUARY 2003. Page 16
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