4d-5p orbital mixing and asymmetric In4d-O2p hybridization in InMnO 3: A new bonding mechanism for hexagonal ferroelectricity

Min Ae Oak, Jung Hoon Lee, Hyun Myung Jang, Jung Suk Goh, Hyoung Joon Choi, James F. Scott

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Recent studies on the ferroelectricity origin of YMnO3, a prototype of hexagonal manganites (h-RMnO3, where R is a rare-earth-metal element), reveal that the d0-ness of a Y3+ ion with an anisotropic Y 4d-O 2p hybridization is the main driving force of ferroelectricity. InMnO3 (IMO) also belongs to the h-RMnO3 family. However, the d0-ness-driven ferroelectricity cannot be expected because the trivalent In ion is characterized by a fully filled 4d orbital. Here we propose a new bonding mechanism of the hexagonal ferroelectricity in IMO: intra-atomic 4dz2-5pz orbital mixing of In followed by asymmetric 4dz2(In)-2pz(O) covalent bonding along the c axis.

Original languageEnglish
Article number047601
JournalPhysical Review Letters
Issue number4
Publication statusPublished - 2011 Jan 24


All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)

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