Persistent centrosymmetricity in IIIa hexagonal manganite

Details Persistent centrosymmetricity in IIIa hexagonal manganite Persistent centrosymmetricity in IIIa hexagonal manganite

2011-09-07

arxiv.org/abs/1109.1448v1

Physics

Condensed Matter

Materials Science

Scientific paper

We use a combination of x-ray diffraction (XRD), piezoresponse force microscopy (PFM), second harmonic generation (SHG) and density functional theory (DFT) to resolve the controversy regarding the ferroelectric behavior of hexagonal InMnO$_3$. While XRD data show a symmetry-lowering unit-cell tripling, which is also found in the multiferroic hexagonal manganites of $P6_3cm$ symmetry, PFM and SHG do not detect ferroelectricity at ambient or low temperature, in striking contrast to their multiferroic counterparts. We propose instead a non-ferroelectric $P\bar{3}c$ ground state, which is also a likely candidate for the domain wall structure in the multiferroic hexagonal manganites. Our calculations for a series of manganites reveal that the relative energy of the ferroelectric and non-ferroelectric structures is determined by a competition between electrostatics and oxygen-$A$-site covalency, with an absence of covalency favoring the ferroelectric phase.

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