Published:
Updated:
Antisite defect density per Mn site as a function of temperature predicted from a single defect DFT energy (blue) and correcting for electronic correlations and defect-defect interactions (green). Inset: cut off radii of defect interactions with QMC corrections (red) and calculated with DFT (blue).
Scientific Achievement: Accurate many-body calculations predict a disorder transition in MnBi₂Te₄ involving Bi(Mn) antisites well below its synthesis temperature.
Significance and Impact: Work explains the experimental difficulties in obtaining defect-free MnBi₂Te₄, a layered magnetic topological insulator with potential for next-generation quantum devices.
Media Contact
