Table 1 Predicted ground states, relative energetics, and lattice constants of the three single spinels along with previously reported experimental and theoretical DFT data.
From: Prediction of structure and cation ordering in an ordered normal-inverse double spinel
AB2O4 | This study (DFT-PBE) | Past theory (DFT-LDA) | Experiments | ||||||
|---|---|---|---|---|---|---|---|---|---|
Spinel | Ground | ΔE | a | c | Ground | a | c | Ground | a |
Chemistry | state (0 K) | eV/f.u. | (Å) | (Å) | state (0 K) | (Å) | (Å) | state (RT) | (Å) |
MgAl2O4 | Normal (\(Fd\bar{3}m\)) | 0.192 | 8.171 | Normal (\(Fd\bar{3}m\)) | 8.034 | Normal | 8.083 | ||
MgGa2O4 | Inverse (P4122) | −0.077 | 8.393 | 8.388 | Inverse (P4122) | 8.212 | 8.200 | Intermediate | 8.280 |
MgIn2O4 | Inverse (P4122) | −0.092 | 8.971 | 8.978 | Inverse (P4122) | 8.794 | 8.803 | Inverse | 8.810 |
