Table 2 One-body density matrix \({\rho }_{n{n}^{{\prime} }}\) among the local W t2g orbitals with index n for different U ~ 20 eV configurations in 1T structure
W(1)-↑ | W(1)-↓ | W(2)-↑ | W(2)-↓ | |||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|
\({\rho }_{n{n}^{{\prime} }}\) | ag | e″g1 | e″g2 | ag | e″g1 | e″g2 | ag | e″g1 | e″g2 | ag | e″g1 | e″g2 |
LS2 | 0.98 | −0.00 | −0.00 | 0.98 | −0.00 | −0.00 | 0.98 | −0.00 | −0.00 | 0.98 | −0.00 | −0.00 |
−0.00 | 0.14 | −0.00 | −0.00 | 0.14 | −0.00 | −0.00 | 0.14 | −0.00 | −0.00 | 0.14 | −0.00 | |
−0.00 | −0.00 | 0.14 | −0.00 | −0.00 | 0.14 | −0.00 | −0.00 | 0.14 | −0.00 | −0.00 | 0.14 | |
HS3(FM) | 0.99 | 0.00 | 0.00 | 0.06 | 0.00 | 0.00 | 0.99 | 0.00 | 0.00 | 0.06 | 0.00 | 0.00 |
0.00 | 0.99 | −0.00 | 0.00 | 0.06 | 0.00 | 0.00 | 0.99 | −0.00 | 0.00 | 0.06 | 0.00 | |
0.00 | −0.00 | 0.99 | 0.00 | 0.00 | 0.06 | 0.00 | −0.00 | 0.99 | 0.00 | 0.00 | 0.06 | |
HS3(AFM) | 0.99 | 0.00 | 0.00 | 0.06 | 0.00 | 0.00 | 0.06 | 0.00 | 0.00 | 0.99 | 0.00 | 0.00 |
0.00 | 0.99 | 0.00 | 0.00 | 0.06 | 0.00 | 0.00 | 0.06 | 0.00 | 0.00 | 0.99 | 0.00 | |
0.00 | 0.00 | 0.98 | 0.00 | 0.00 | 0.06 | 0.00 | 0.00 | 0.06 | 0.00 | 0.00 | 0.98 | |
LS4 | 0.09 | −0.00 | −0.00 | 0.09 | −0.00 | −0.00 | 0.09 | −0.00 | −0.00 | 0.09 | −0.00 | −0.00 |
−0.00 | 0.81 | 0.00 | −0.00 | 0.81 | 0.00 | −0.00 | 0.81 | 0.00 | −0.00 | 0.81 | 0.00 | |
−0.00 | 0.00 | 0.80 | −0.00 | 0.00 | 0.80 | −0.00 | 0.00 | 0.80 | −0.00 | 0.00 | 0.80 | |
OP21(FO) | 0.12 | −0.08 | 0.00 | 0.12 | −0.08 | 0.00 | 0.12 | −0.08 | 0.00 | 0.12 | −0.08 | 0.00 |
−0.08 | 0.98 | 0.00 | −0.08 | 0.98 | 0.00 | −0.08 | 0.98 | 0.00 | −0.08 | 0.98 | 0.00 | |
0.00 | 0.00 | 0.15 | 0.00 | 0.00 | 0.15 | 0.00 | 0.00 | 0.15 | 0.00 | 0.00 | 0.15 | |
OP22(FO) | 0.12 | 0.04 | 0.00 | 0.12 | 0.04 | 0.00 | 0.12 | 0.04 | 0.00 | 0.12 | 0.04 | 0.00 |
0.04 | 0.18 | 0.00 | 0.04 | 0.18 | 0.00 | 0.04 | 0.18 | 0.00 | 0.04 | 0.18 | 0.00 | |
0.00 | 0.00 | 0.98 | 0.00 | 0.00 | 0.98 | 0.00 | 0.00 | 0.98 | 0.00 | 0.00 | 0.98 | |
OP2(AFO) | 0.11 | 0.09 | 0.00 | 0.11 | 0.09 | 0.00 | 0.15 | 0.01 | 0.00 | 0.15 | 0.01 | 0.00 |
0.09 | 0.97 | 0.00 | 0.09 | 0.97 | 0.00 | 0.01 | 0.20 | 0.00 | 0.01 | 0.20 | 0.00 | |
0.00 | 0.00 | 0.16 | 0.00 | 0.00 | 0.16 | 0.00 | 0.00 | 0.99 | 0.00 | 0.00 | 0.99 | |
OP31(FO,FM) | 0.97 | −0.03 | 0.00 | 0.07 | −0.02 | 0.00 | 0.97 | −0.03 | 0.00 | 0.07 | −0.02 | 0.00 |
−0.03 | 0.94 | 0.00 | −0.02 | 0.93 | 0.00 | −0.03 | 0.94 | 0.00 | −0.02 | 0.93 | 0.00 | |
0.00 | 0.00 | 0.09 | 0.00 | 0.00 | 0.08 | 0.00 | 0.00 | 0.09 | 0.00 | 0.00 | 0.08 | |
OP32(FO,FM) | 0.97 | 0.07 | 0.00 | 0.07 | 0.00 | 0.00 | 0.97 | 0.07 | 0.00 | 0.07 | 0.00 | 0.00 |
0.07 | 0.09 | 0.00 | 0.00 | 0.08 | 0.00 | 0.07 | 0.09 | 0.00 | 0.00 | 0.08 | 0.00 | |
0.00 | 0.00 | 0.93 | 0.00 | 0.00 | 0.93 | 0.00 | 0.00 | 0.93 | 0.00 | 0.00 | 0.93 | |
OP3(AFO,FM) | 0.98 | −0.02 | 0.00 | 0.07 | −0.00 | 0.00 | 0.98 | −0.06 | 0.00 | 0.07 | −0.00 | 0.00 |
−0.02 | 0.95 | 0.00 | −0.00 | 0.93 | 0.00 | −0.06 | 0.10 | 0.00 | −0.00 | 0.08 | 0.00 | |
0.00 | 0.00 | 0.09 | 0.00 | 0.00 | 0.08 | 0.00 | 0.00 | 0.96 | 0.00 | 0.00 | 0.94 | |
OP31(FO,AFM) | 0.97 | −0.03 | 0.00 | 0.07 | −0.00 | 0.00 | 0.07 | −0.00 | 0.00 | 0.97 | −0.03 | 0.00 |
−0.03 | 0.95 | 0.00 | −0.00 | 0.93 | 0.00 | −0.00 | 0.93 | 0.00 | −0.03 | 0.95 | 0.00 | |
0.00 | 0.00 | 0.09 | 0.00 | 0.00 | 0.08 | 0.00 | 0.00 | 0.08 | 0.00 | 0.00 | 0.09 | |
OP32(FO,AFM) | 0.99 | 0.03 | 0.00 | 0.07 | 0.00 | 0.00 | 0.07 | 0.00 | 0.00 | 0.99 | 0.03 | 0.00 |
0.03 | 0.09 | 0.00 | 0.00 | 0.08 | 0.00 | 0.00 | 0.08 | 0.00 | 0.03 | 0.09 | 0.00 | |
0.00 | 0.00 | 0.94 | 0.00 | 0.00 | 0.91 | 0.00 | 0.00 | 0.91 | 0.00 | 0.00 | 0.94 | |
OP3(AFO,AFM) | 0.98 | −0.03 | 0.00 | 0.07 | 0.00 | 0.00 | 0.07 | −0.00 | −0.00 | 0.99 | 0.00 | 0.00 |
−0.03 | 0.94 | 0.00 | 0.00 | 0.93 | 0.00 | −0.00 | 0.08 | 0.00 | 0.00 | 0.09 | 0.00 | |
0.00 | 0.00 | 0.09 | 0.00 | 0.00 | 0.08 | −0.00 | 0.00 | 0.93 | 0.00 | 0.00 | 0.94 | |
