. 2023 Feb 14;62(8):3445–3456. doi: 10.1021/acs.inorgchem.2c03475

Table 4. Calculated Total-Energy Differences for Magnetic Configurations (Figure 5a–c) in YSr₂Cu₂FeO₇ (in eV/fu)^a.

type	GGA	GGA + U	SCAN
A-AFM	0.020	0.020	–0.075
C-AFM	–0.248	–0.424	–0.414
G-AFM	–0.228	–0.375	–0.408

The FM ordering is set as the zero of energy.

Table 4. Calculated Total-Energy Differences for Magnetic Configurations (Figure 5a–c) in YSr2Cu2FeO7 (in eV/fu)a.