Table 1 Total energy (E) and atomically resolved magnetic moments (M a) due to valence electrons for different sites of Ce3Mn8 in different spin-ordered states
Spin order | E b,c | abs(M \(_{{{\bf Ce}}^{{\bf IV}}}\))d | M \(_{{\bf{Ce}}^{\bf{IV}}}\) | abs(M Mn) | M Mn | abs(M O) | M O | M C,H | M total |
|---|---|---|---|---|---|---|---|---|---|
FM | 19 | 0.28 | 0.28 | 28.57 | 28.57 | 2.97 | 2.97 | 0.17 | 32.00 |
A-AF-I | 37 | 0.00 | 0.00 | 28.30 | −0.06 | 2.06 | 0.06 | 0.00 | 0.00 |
A-AF-II | 14 | 0.03 | 0.03 | 28.55 | 0.03 | 2.81 | 0.01 | 0.01 | 0.00 |
A-AF-III | 10 | 0.03 | 0.00 | 28.22 | 0.04 | 2.17 | −0.03 | −0.01 | 0.00 |
C-AF-I | 0 | 0.02 | −0.02 | 28.20 | 0.04 | 1.99 | −0.02 | 0.00 | 0.00 |
C-AF-II | 99 | 0.00 | 0.00 | 27.99 | −0.04 | 1.50 | 0.04 | 0.00 | 0.00 |
C-AF-III | 19 | 0.02 | −0.01 | 28.28 | −0.06 | 1.85 | 0.07 | 0.00 | 0.00 |
G-AF | 85 | 0.01 | 0.01 | 27.99 | 0.02 | 1.31 | −0.04 | 0.01 | 0.00 |
