Table 2.
Experimental lattice constants (EF), experimental lattice constants relaxing the chalcogen height hCh (IR) and the fully relaxed crystal cell (FR). Experimental lattice parameters in high-temperature (PM phase) and low-temperature (AFM2) phase are taken from [9]. The first three rows are related to P4/nmm PM phases (a × a × c cell) and the last two rows correspond to the bicollinear monoclinic FeTe P21/m phases: 2a × b × c cell with ferromagnetic order along the c-axis (AFM2) and 2a × b × 2c with antiferromagnetic order along the c-axis (AFM2∗).
| a (Å) | b (Å) | c (Å) | α (deg) | hCh (Å) | μFe (μB) | Figure | ||
|---|---|---|---|---|---|---|---|---|
| PM | 3.82 | 3.82 | 6.29 | 90.00 | 1.75 | 3 | EF | |
| PM | 3.82 | 3.82 | 6.29 | 90.00 | 1.58 | 3 | IR | |
| PM | 3.81 | 3.81 | 6.52 | 90.00 | 1.59 | 3 | FR | |
| AFM2 | 3.83 | 3.78 | 6.26 | 89.17 | 1.75 | 2.3 | 4 | EF |
| AFM2 | 3.86 | 3.66 | 6.82 | 87.76 | 1.78 | 2.4 | 4 | FR |
| AFM2∗ | 3.84 | 3.67 | 6.76 | 88.16 | 1.78 | 2.2 |