Abstract
Using atomistic simulation method, we developed a set of interatomic potential parameters which accurately reproduced the complex atomic structure of multiferroic hexagonal manganite YMnO3. We then demonstrated a systematic study of intrinsic defects, and the fine atomic configurations and local structural distortions of two types of transverse domain wall. Moreover, the energy and structure details of transverse domain walls in oxygen deficient YMnO3 were revealed. Insights into the conductance enhancement was obtained. The present study sheds light on the understanding of structure-property relation in YMnO3.
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