Fig. 2: Mn-Bi antisite pair formation energies.
From: The critical role of intrinsic defects and many-body interactions on the stability of MnBi2Te4
Comparison of formation energies computed using PBE+U and QMC for a set of MnBi2Te4 configurations (e.g., MBT1, MBT2) containing different numbers of Mn–Bi antisite pairs and geometrically distinct arrangements. The number of antisite pairs in each configuration is indicated in parentheses.
