Compound Magnetic moment (μB) Magnetic moment (μB) Magnetic moment (μB) Magnetic moment (μB) Magnetic moment (μB) Magnetic moment (μB) Energy Gap (eV)
Ca/Ba Sn Fe O Interstitial Total
Ca2SnFeO6 Ca2SnFeO6 Ca2SnFeO6 Ca2SnFeO6 Ca2SnFeO6 Ca2SnFeO6 Ca2SnFeO6 Ca2SnFeO6
GGA 0.00 0.02 3.28 0.07 0.23 4.00 0.81
GGA+U 0.00 0.01 3.60 0.02 0.22 4.00 1.51
Ba2SnFeO6 Ba2SnFeO6 Ba2SnFeO6 Ba2SnFeO6 Ba2SnFeO6 Ba2SnFeO6 Ba2SnFeO6 Ba2SnFeO6
GGA 0.00 0.02 3.27 0.07 0.26 4.00 0.81
GGA+U 0.00 0.01 3.69 0.01 0.21 4.00 1.44