Element Name |
Atomic number |
Angular Momentum |
Hubbard U |
Sc |
21 |
d |
2.5 eV |
Ti |
22 |
d |
2.5 eV |
V |
23 |
d |
2.5 eV |
Cr |
24 |
d |
2.5 eV |
Mn |
25 |
d |
2.5 eV |
Fe |
26 |
d |
2.5 eV |
Co |
27 |
d |
2.5 eV |
Ni |
28 |
d |
2.5 eV |
Cu |
29 |
d |
2.5 eV |
Y |
39 |
d |
2.0 eV |
Zr |
40 |
d |
2.0 eV |
Nb |
41 |
d |
2.0 eV |
Mo |
42 |
d |
2.0 eV |
Tc |
43 |
d |
2.0 eV |
Ru |
44 |
d |
2.0 eV |
Rh |
45 |
d |
2.0 eV |
Pd |
46 |
d |
2.0 eV |
Ag |
47 |
d |
2.0 eV |
Cd |
48 |
d |
2.0 eV |
La |
57 |
f |
6.0 eV |
Ce |
58 |
f |
6.0 eV |
Pr |
59 |
f |
6.0 eV |
Nd |
60 |
f |
6.0 eV |
Pm |
61 |
f |
6.0 eV |
Sm |
62 |
f |
6.0 eV |
Eu |
63 |
f |
6.0 eV |
Gd |
64 |
f |
6.0 eV |
Tb |
65 |
f |
6.0 eV |
Dy |
66 |
f |
6.0 eV |
Ho |
67 |
f |
6.0 eV |
Er |
68 |
f |
6.0 eV |
Tm |
69 |
f |
6.0 eV |
Yb |
70 |
f |
6.0 eV |
Fr |
87 |
f |
2.0 eV |
Ra |
88 |
f |
2.0 eV |
Ac |
89 |
f |
2.0 eV |
Th |
90 |
f |
2.0 eV |
Pa |
91 |
f |
2.0 eV |
U |
92 |
f |
2.0 eV |
Np |
93 |
f |
2.0 eV |
Pu |
94 |
f |
2.0 eV |
Am |
95 |
f |
2.0 eV |
Cm |
96 |
f |
2.0 eV |
Bk |
97 |
f |
2.0 eV |
Cf |
98 |
f |
2.0 eV |
Es |
99 |
f |
2.0 eV |
Fm |
100 |
f |
2.0 eV |
Md |
101 |
f |
2.0 eV |
No |
102 |
f |
2.0 eV |
以上是DFT计算的经典U值，仅供参考，根据具体计算体系可能需要做出一定修改
数据源自：Materials Studio
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