Atomistic simulation of dynamical and defect properties of multiferroic hexagonal YMnO3

Abstract

Atomistic simulation has been performed to investigate the dynamical and defect properties of multiferroic hexagonal YMnO 3 with newly developed interaction potentials. Dynamical calculation reveals that phonon vibrations of hexagonal YMnO 3 are quite different from those of orthorhombic YMnO 3 . Defect calculation finds that O Frenkel is the most probable intrinsic disorder, and Mn antisite defect is favorable to exist, especially for Mn ions entering the Y2 sites. It is also found that holes prefer to localize at O 2 sites rather than at Mn 3+ sites, while the electron can be localized at the Mn 3+ site. The disproportionation of Mn 3+ ions is unlikely to occur in hexagonal YMnO 3 .

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