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

Research output: Contribution to journalArticle

31 Citations (Scopus)

Abstract

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
Volume106
Issue number4
DOIs
Publication statusPublished - 2011 Jan 24

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ferroelectricity
orbitals
ions
rare earth elements
prototypes
metals

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)

Cite this

Oak, Min Ae ; Lee, Jung Hoon ; Jang, Hyun Myung ; Goh, Jung Suk ; Choi, Hyoung Joon ; Scott, James F. / 4d-5p orbital mixing and asymmetric In4d-O2p hybridization in InMnO 3 : A new bonding mechanism for hexagonal ferroelectricity. In: Physical Review Letters. 2011 ; Vol. 106, No. 4.
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abstract = "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.",
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4d-5p orbital mixing and asymmetric In4d-O2p hybridization in InMnO 3 : A new bonding mechanism for hexagonal ferroelectricity. / Oak, Min Ae; Lee, Jung Hoon; Jang, Hyun Myung; Goh, Jung Suk; Choi, Hyoung Joon; Scott, James F.

In: Physical Review Letters, Vol. 106, No. 4, 047601, 24.01.2011.

Research output: Contribution to journalArticle

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T1 - 4d-5p orbital mixing and asymmetric In4d-O2p hybridization in InMnO 3

T2 - A new bonding mechanism for hexagonal ferroelectricity

AU - Oak, Min Ae

AU - Lee, Jung Hoon

AU - Jang, Hyun Myung

AU - Goh, Jung Suk

AU - Choi, Hyoung Joon

AU - Scott, James F.

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AB - 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.

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