Table 2 The DFT + DMFT calculated Fe ordered magnetic moment in the collinear AF state as a function of As/P height zAs/P at the experimental and 1% expanded in-plane lattice constant while keeping the c-lattice constant unchanged
z As/P | 0.349 | 0.3485 | 0.348 | 0.3475 | 0.347 |
Δa/a = 0 | 0.138 | 0.065 | <0.002 | <0.001 | <0.001 |
Δa/a = 0.01 | 0.217 | 0.143 | 0.049 | 0.002 | <0.001 |