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 language | English |
|---|---|
| Article number | 047601 |
| Journal | Physical Review Letters |
| Volume | 106 |
| Issue number | 4 |
| DOIs | |
| Publication status | Published - 2011 Jan 24 |
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All Science Journal Classification (ASJC) codes
- Physics and Astronomy(all)
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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 journal › Article
TY - JOUR
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.
PY - 2011/1/24
Y1 - 2011/1/24
N2 - 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.
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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U2 - 10.1103/PhysRevLett.106.047601
DO - 10.1103/PhysRevLett.106.047601
M3 - Article
AN - SCOPUS:79251494783
VL - 106
JO - Physical Review Letters
JF - Physical Review Letters
SN - 0031-9007
IS - 4
M1 - 047601
ER -