Polarization of strained BaTiO3/SrTiO3 artificial superlattice: first-principles study

Kim, Leejun ; Kim, Juho ; Jung, Donggeun ; Lee, Jaichan ; Waghmare, Umesh V. (2005) Polarization of strained BaTiO3/SrTiO3 artificial superlattice: first-principles study Applied Physics Letters, 87 (5). 052903_1-052903_3. ISSN 0003-6951

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Official URL: http://apl.aip.org/resource/1/applab/v87/i5/p05290...

Related URL: http://dx.doi.org/10.1063/1.2006216


We performed first-principles calculation to investigate the effect of epitaxial strain on lattice instabilities and polarization behavior of BaTiO3/SrTiO3 artificial lattice with very short stacking period, i.e., BaTiO3 1 unit cell/SrTiO3 1 unit cell (BTO/STO). The structural analysis of BTO/STO artificial superlattice under in-plane compressive state showed enhanced stability of the tetragonal phase. On the other hand, the stability of monoclinic phase was enhanced when the BTO/STO was in the in-plane tensile state. The phase transition from tetragonal to the monoclinic phase occurs at the misfit strain of -0.25%. As the misfit strain of BTO/STO superlattice increases from -0.25% to -1.5% (in-plane compressive state), the tetragonal superlattice exhibits an increasing polarization along the [001] direction. In the monoclinic phase, the polarization of the superlattice rotates progressively toward [110] direction with increasing the misfit strain, and the magnitude of the polarization simultaneously increases with the rotation. The first-principles study shows that the phase stability and polarization vector is sensitively influenced by the lattice misfit strain.

Item Type:Article
Source:Copyright of this article belongs to American Institute of Physics.
Keywords:Barium Compounds; Strontium Compounds; Superlattices; Ab Initio Calculations; Solid-state Phase Transformations; Dielectric Polarisation; Dielectric Materials
ID Code:59410
Deposited On:06 Sep 2011 05:28
Last Modified:06 Sep 2011 05:28

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