科研之友
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摘要
We suggest an interatomic potential for multiferroic hexagonal HoMnO3, which accurately reproduces the observed structural properties. The potential is further employed to investigate key issues relating to intrinsic defect and cation doping in h-HoMnO3. The most favorable intrinsic defect is determined to be planar oxygen Frenkel defect. Attempted doping is related with both dopant size and valence. Charge compensation is predicted to occur via electronic defect formation. Divalent state is more stable for polyvalent dopants. Substitution takes place preferentially on Mn site, while oxygen deficiency strongly affects dopant site selectivity. The local structure distortion induced by doping is also investigated.
- 出版日期2013-4-28
- 单位清华大学
