Mn ions' site and valence in PbTiO3 based on the native vacancy defects

Mn ions' doping site and valence were studied in PbTiO3 (PT) with the native vacancy defects by first-principles calculations. Firstly, of Pb, O Ti PT investigated it was found that Pb is preferred to others. And then growth doped should be ion substituting for an A-site +3 when deficient under equilibrium conditions driven solely minimization formation energy, this could result a larger lattice distortion PT. In addition, enters site, electronegativity becomes weaker which makes domain movement easier improve performance PT, while substitution B-site opposite.