Table 3. Calculated Local Magnetic Moments μ (in μB per Atom) and Effective Bader Charges (Q) for Idealized YSr2Cu2FeO7 and YSr2Cu2FeO8 Oxidesa.
| YSr2Cu2FeO8 |
C-AFM YSr2Cu2FeO7 |
||||||
|---|---|---|---|---|---|---|---|
| GGA | GGA + U | SCAN | GGA | GGA + U | SCAN | ||
| Q (Fe) | 1.796 | 1.881 | 1.930 | Q (Fe) | 1.481 | 1.643 | 1.628 |
| Q (Cu) | 1.073 | 1.090 | 1.157 | Q (Cu) | 0.942 | 1.010 | 1.081 |
| Q (O1) | –1.158 | –1.187 | –1.228 | Q (O1) | –1.267 | –1.324 | –1.347 |
| Q (O2) | –1.187 | –1.192 | –1.232 | Q (O2) | –1.235 | –1.260 | –1.310 |
| Q (O3) | –1.125 | –1.175 | –1.175 | Q (O3) | –1.210 | –1.297 | –1.300 |
| μ (Fe) | 2.7 | 3.4 | 3.0 | μ (Fe) | 3.6 | 4.1 | 3.9 |
| μ (Cu) | 0.0 | 0.5 | 0.2 | μ (Cu) | 0.0 | 0.5 | 0.5 |
| μ (O1) | 0.1 | 0.0 | 0.1 | μ (O1) | 0.2 | 0.2 | 0.2 |
| μ (O2) | 0.0 | 0.1 | 0.0 | μ (O2) | 0.0 | 0.0 | 0.0 |
| μ (O3) | 0.2 | 0.1 | 0.1 | μ (O3) | 0.0 | 0.0 | 0.0 |
a
Within the GGA + U method, a value of U = 4 eV is used for both Cu and Fe.