Table 1 Theoretically predicted values of U and JH using various DFAs for three different phases of pristine LCO.
Functional | Phase | U (eV) | JH (eV) |
|---|---|---|---|
LTO | 2.23 | 0.54 | |
TPSS | LTT | 2.19 | 0.55 |
HTT | 2.19 | 0.54 | |
LTO | 2.32 | 0.60 | |
revTPSS | LTT | 2.31 | 0.60 |
HTT | 2.3 | 0.58 | |
LTO | 3.14 | 0.51 | |
M06L | LTT | 3.14 | 0.54 |
HTT | 3.19 | 0.55 | |
LTO | 5.60 | 1.36 | |
MS0 | LTT | 5.71 | 1.32 |
HTT | 5.91 | 1.34 | |
LTO | 5.00 | 1.16 | |
MS2 | LTT | 5.09 | 1.13 |
HTT | 5.108 | 1.18 | |
LTO | 5.40 | 1.25 | |
SCAN | LTT | 5.40 | 1.27 |
HTT | 5.36 | 1.24 | |
LTO | 3.13 | 0.61 | |
SCAN-L | LTT | 3.13 | 0.61 |
HTT | 3.16 | 0.60 | |
LTO | 4.24 | 1.04 | |
rSCAN | LTT | 4.25 | 1.03 |
HTT | 4.26 | 1.02 | |
LTO | 4.45 | 1.06 | |
r2SCAN | LTT | 4.43 | 1.06 |
HTT | 4.41 | 1.05 | |
LTO | 3.14 | 0.61 | |
r2SCAN-L | LTT | 3.15 | 0.62 |
HTT | 3.16 | 0.61 | |
LTO | 11.79 | 1.27 | |
HSE06 | LTT | 11.30 | 1.36 |
HTT | 11.58 | 1.27 |
