Table 2 Theoretically predicted values of exchange coupling using various XC functionals for three different phases of pristine LCO.
Functional | Phase | J (meV) |
|---|---|---|
LTO | −26.74 | |
TPSS | LTT | −25.9 |
HTT | −22.24 | |
LTO | −26.89 | |
revTPSS | LTT | −27.47 |
HTT | −24.74 | |
M06L | Did not converge | – |
LTO | −158.29 | |
MS0 | LTT | −159.36 |
HTT | −160.75 | |
LTO | −140.46 | |
MS2 | LTT | −141.76 |
HTT | −139.94 | |
LTO | −131.08 | |
SCAN | LTT | −131.32 |
HTT | −125.97 | |
LTO | −48.48 | |
SCAN-L | LTT | −50.62 |
HTT | −49.95 | |
LTO | −87.16 | |
rSCAN | LTT | −88.37 |
HTT | −82.09 | |
LTO | −93.12 | |
r2SCAN | LTT | −95.04 |
HTT | −88.33 | |
LTO | −49.01 | |
r2SCAN-L | LTT | −50.61 |
HTT | −49.88 | |
LTO | −182.11 | |
HSE06 | LTT | −188.51 |
HTT | −180.27 |
