Lattice instabilities of BaTiO3/SrTiO3 artificial superlattice

kim, Leejun ; Kim, Juho ; waghmare, Umesh V. ; Jung, Donggeun ; Lee, Jaichan (2005) Lattice instabilities of BaTiO3/SrTiO3 artificial superlattice Integrated Ferroelectrics: An International Journal, 73 (1). pp. 3-10. ISSN 1058-4587

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We have investigated lattice instabilities of ultra-short period BaTiO3/SrTIO3 (BTO/ STO) artificial superlattice (double-perovskite 10-atom unit cell) as a function of epitaxial strain using first-principles density functional theory (DFT) calculations based on pseudopotentials and a plane-wave basis. We find a structural transition from the tetragonal phase at compressive strain to the monoclinic phase at tensile strain. In the tetragonal phase, the Ti ions displacement patterns of the BTO/STO superlattice show ferrielectric phase behavior. Likewise, those of the monoclinic BTO/STO superlattice along [001] direction are very similar to the tetragonal BTO/STO superlattice. However, the displacement patterns in the xy-plane BTO/STO superlattice exhibit different behavior which both Ti ions displace parallely along [110] direction and against direction of oxygen displacements. It means that the monoclinic phase of BTO/STO superlattice is ferrielectric along [001] direction similar to tetragonal BTO/STO superlattice, but is ferroelectric in the xy-plane.

Item Type:Article
Source:Copyright of this article belongs to Taylor and Francis Group.
Keywords:Artificial Superlattice; BaTiO3; SrTiO3; Misfit Strain; Lattice Instability
ID Code:89912
Deposited On:02 May 2012 13:22
Last Modified:02 May 2012 13:22

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