The first-principles study of ferroelectric behaviours of PbTiO3/SrTiO3 and BaTiO3/SrTiO3 superlattices

doi:10.1088/1009-1963/16/6/051

Abstract

Abstract We have performed the first-principles calculation to investigate the origins of ferroelectricities and different polarization behaviours of superlattices BaTiO

_{3}

/SrTiO

_{3}

and PbTiO

_{3}

/SrTiO

_{3}

. The density of state (DOS) and electronic charge profiles show that there are strong hybridizations between atoms Ti and O and between atoms Pb and O which play very important roles in producing the ferroelectricities of superlattices BaTiO

_{3}

/SrTiO

_{3}

and PbTiO

_{3}

/SrTiO

_{3}

. Owing to the decline of internal electric field in SrTiO

_{3}

(ST) layer, the tetragonality and polarizations of superlattices decrease with increasing the fraction of SrTiO

_{3}

in the superlattices. We find that the polarization of PbTiO

_{3}

/SrTiO

_{3}

is larger

_{}

than that of BaTiO

_{3}

/SrTiO

_{3}

at the same ratio of components, because the polarization mismatch between PbTiO

_{3}

and SrTiO

_{3}

is larger than that between BaTiO

_{3}

and SrTiO

_{3}

. The polarization and tetragonality are enhanced with respect to those of bulk tetragonal BaTiO

_{3}

in the superlattices BaTiO

_{3}

/SrTiO

_{3}

, while the polarization and tetragonality are reduced with respect to those of bulk tetragonal PbTiO

_{3}

in superlattices PbTiO

_{3}

/SrTiO

_{3}

.

Keywords: ferroelectricity spontaneous polarization polarization mismatch internal electric field

Received: 24 September 2006
Revised: 10 January 2007
Accepted manuscript online:

PACS:	77.80.-e	(Ferroelectricity and antiferroelectricity)
	73.21.Cd	(Superlattices)
	77.22.Ej	(Polarization and depolarization)
	77.84.Dy

Fund: Project supported by the National Natural Science Foundation of China (Grant Nos~10572155, 10172030 and 50232030).

Cite this article:

Zhu Zhen-Ye(朱振业), Wang Biao(王彪), Wang Hai(王海), Zheng Yue(郑跃), and Li Qing-Kun(李青坤) The first-principles study of ferroelectric behaviours of PbTiO₃/SrTiO₃ and BaTiO₃/SrTiO₃ superlattices 2007 Chinese Physics 16 1780

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The first-principles study of ferroelectric behaviours of PbTiO3/SrTiO3 and BaTiO3/SrTiO3 superlattices

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The first-principles study of ferroelectric behaviours of PbTiO₃/SrTiO₃ and BaTiO₃/SrTiO₃ superlattices