Data for "Study on intrinsic point defects of MnCO3-doped ZnO ceramics based on first principles"

The dataset comprises the computed results of formation energy, ZnO lattice structure, energy band characteristics, and electron state density distribution. Zinc interstitials and oxygen vacancies are identified as the primary intrinsic point defects influencing the electrical properties of ZnO varistor ceramics. The data demonstrates that Mn2+ substitution doping can effectively modulate the occurrence of zinc interstitials and oxygen vacancies among intrinsic defects. These findings are consistent with experimental results and enhanced insights into material behavior that MnCO3-doped ZnO ceramics electrical properties is improved.