|
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
