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 |