title: 4d-5p orbital mixing and asymmetric In 4d-O 2p hybridization in InMnO3: a new bonding mechanism for hexagonal ferroelectricity.
abstract: Recent studies on the ferroelectricity origin of YMnO(3), a prototype of hexagonal manganites (h-RMnO(3), where R is a rare-earth-metal element), reveal that the d(0)-ness of a Y(3+) ion with an anisotropic Y 4d-O 2p hybridization is the main driving force of ferroelectricity. InMnO(3) (IMO) also belongs to the h-RMnO(3) 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(z(2))-5p(z) orbital mixing of In followed by asymmetric 4d(z(2))(In)-2p(z)(O) covalent bonding along the c axis.
authors.affiliation: Department of Materials Science and Engineering, Division of Advanced Materials Science, Pohang University of Science and Technology (POSTECH), Pohang, Republic of Korea.
authors.forename: Min-Ae
authors.initials: MA
authors.lastname: Oak
authors.forename: Jung-Hoon
authors.initials: JH
authors.lastname: Lee
authors.forename: Hyun Myung
authors.initials: HM
authors.lastname: Jang
authors.forename: Jung Suk
authors.initials: JS
authors.lastname: Goh
authors.forename: Hyoung Joon
authors.initials: HJ
authors.lastname: Choi
authors.forename: James F
authors.initials: JF
authors.lastname: Scott