In:
Japanese Journal of Applied Physics, IOP Publishing, Vol. 37, No. 12R ( 1998-12-01), p. 6451-
Abstract:
We calculated the electronic structures of ferroelectric PbTiO 3 using the discrete variational X α cluster method.
From our investigation of the π bond between the titanium ion and the oxygen ion, we found that
the role of lead ions is to bring about a spatial change in the oxygen 2 p orbital by covalent interaction between oxygen 2 p and lead 6 s orbitals.
This change favours titanium ion displacement. Moreover, from the investigation of the σ bond, we found that
the role of the Madelung potential is to cause the spatial changes in the titanium orbitals; the long-range Coulomb interaction causes a stronger σ bond.
We conclude that the origins of ferroelectricity in PbTiO 3 are (i) the spatial change in the oxygen 2 p orbital due to covalent interaction between oxygen 2 p and lead 6 s orbitals and (ii) the spatial changes in the titanium orbitals due to the Madelung potential.
Type of Medium:
Online Resource
ISSN:
0021-4922
,
1347-4065
DOI:
10.1143/JJAP.37.6451
Language:
Unknown
Publisher:
IOP Publishing
Publication Date:
1998
detail.hit.zdb_id:
218223-3
detail.hit.zdb_id:
797294-5
detail.hit.zdb_id:
2006801-3
detail.hit.zdb_id:
797295-7
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