Table 1 Comparison of theoretically predicted properties of various magnetic phases of LaNiO2 and NdNiO2.
LaNiO2 | |||||
|---|---|---|---|---|---|
Phases | Lattice constant (Å) | Energy | MNi | ||
a | b | c | (meV/f.u.) | (μB) | |
NM | 3.902 | 3.902 | 3.392 | +400 | 0 |
C-AFM | 3.949 | 3.949 | 3.346 | 0 | 1.05 |
G-AFM | 3.947 | 3.947 | 3.345 | +22 | 0.96 |
FM | 3.943 | 3.943 | 3.366 | +62 | 0.98 |
A-AFM | 3.941 | 3.941 | 3.359 | +64 | 1.00 |
Exp.68 | 3.959 | 3.959 | 3.375 | – | – |
NdNiO2 | ||||||
|---|---|---|---|---|---|---|
Phases | Lattice constant (Å) | Energy | MNd | MNi | ||
a | b | c | (meV/f.u) | (μB) | (μB) | |
NM | 3.836 | 3.836 | 3.177 | +3792 | 0 | 0 |
C-AFM | 3.910 | 3.910 | 3.239 | 0 | 2.91 | 1.05 |
G-AFM | 3.901 | 3.901 | 3.239 | +64 | 2.89 | 0.97 |
FM | 3.904 | 3.904 | 3.302 | +145 | 3.01 | 1.01 |
A-AFM | 3.871 | 3.871 | 3.312 | +155 | 2.98 | 0.96 |
Exp.20 | 3.914 | 3.914 | 3.239 | – | – | – |
