Table 1 Calculated formation energy (\(E_f\)) in eV, magnetic energy differences: \(\Delta E_1 = E_{FM}-E_{FiM-I}\), \(\Delta E_2 = E_{FM}-E_{FiM-II}\), \(\Delta E_3 = E_{FM}-E_{FiM-III}\), and \(\Delta E_4 = E_{FM}-E_{FiM-IV}\) in meV, FiM ordering temperature (\(T_{C1}\)) in K, and energy band gap (\(E_g\)) in eV for \(\text {Lu}_2 \text {Ni}_{0.5} \text {TM}_{0.5} \text {IrO}_6\) (TM = Cr, Mn, and Fe) double perovskite oxides.
TM | \(E_f\) | \(\Delta E_1\) | \(\Delta E_2\) | \(\Delta E_3\) | \(\Delta E_4\) | \(T_{C1}\) | \(E_g\) | \(m_{tot.}\)/u.c. | \(m_{tot.}\)/f.u. | \(m_{Ni}\) | \(m_{TM}\) | \(m_{Ir1}\) | \(m_{Ir2}\) | \(m_{O1}\) | \(m_{O2}\) | \(m_{O3}\) |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Undop. | − | 28.3 | 25.5 | 17.8 | 17.5 | 219 | 0.20 | 1.90 | 0.95 | 1.66 | 1.66 | − 0.54 | − 0.54 | − 0.01 | − 0.03 | − 0.02 |
Cr | − 0.52 | 37.7 | 35.5 | 33.3 | 31.9 | 292 | HM | 4.00 | 2.00 | 1.66 | 2.66 | − 0.09 | − 0.39 | − 0.09 | − 0.39 | − 0.03 |
Mn | − 1.21 | 33.8 | 31.2 | 30.5 | 28.7 | 261 | HM | 5.00 | 2.50 | 1.69 | 3.80 | − 0.16 | − 0.41 | − 0.16 | − 0.41 | − 0.02 |
Fe | − 1.65 | 30.5 | 29.2 | 28. 9 | − 13.8 | 236 | HM | 6.00 | 3.00 | 1.67 | 4.11 | − 0.05 | − 0.42 | − 0.06 | − 0.42 | − 0.09 |
