Figure 1
Total energy as a function of (a) volume and out-of-plane lattice parameter c for in-plane lattice parameter a being (b) 2.87 Å, (c) 2.90 Å, and (d) 2.93 Å assuming different spin configurations. All data presented are based on first-principles calculations employing the PBE exchange–correlation functional. The experimentally measured volume and lattice parameter c at room temperature (RT) and 150 K is represented by the vertical dashed line26,27.
