4d-5p Orbital Mixing and Asymmetric In 4d-O 2p Hybridization in InMnO3: A New Bonding Mechanism for Hexagonal Ferroelectricity
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SCOPUS
- Title
- 4d-5p Orbital Mixing and Asymmetric In 4d-O 2p Hybridization in InMnO3: A New Bonding Mechanism for Hexagonal Ferroelectricity
- Authors
- Oak, MA; Lee, JH; Jang, HM; Goh, JS; Choi, HJ; Scott, JF
- Date Issued
- 2011-01-24
- Publisher
- AMER PHYSICAL SOC
- 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 d(0)-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 d(0)-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 4d(z2)-5p(z) orbital mixing of In followed by asymmetric 4d(z2)(In)-2p(z)(O) covalent bonding along the c axis.
- URI
- https://oasis.postech.ac.kr/handle/2014.oak/12486
- DOI
- 10.1103/PHYSREVLETT.106.047601
- ISSN
- 0031-9007
- Article Type
- Article
- Citation
- PHYSICAL REVIEW LETTERS, vol. 106, no. 4, page. 47601-1 - 47601-4, 2011-01-24
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