Abstract
Misfit strain phase diagrams of single-domain (011) epitaxial BaTiO3 and PbTiO3 thin films are computed using a thermodynamic phenomenological approach. In the case of (001) epitaxial films, the two orthogonal in-plane misfit strains are equivalent. For (011) epitaxial films, however, the two substrate constraints exert quantitatively different influences due to crystal anisotropy. Effects of preferential strain relaxation and arbitrary in-plane strains are investigated, and similarity and contrast of BaTiO3 and PbTiO3 phase diagrams are revealed. Impact of anisotropy of in-plane constraint on polarization, dielectric and piezoelectric properties is explored, and the calculated structural transitions and out-of-plane lattice strain are compared with relevant theoretical and experimental data reported in the literature.
Highlights
Both Experimental and theoretical investigations have clearly demonstrated that epitaxial strain is capable of strongly manipulating phase transition and properties of ferroelectric thin films.[1,2,3,4,5,6,7,8,9,10] It is noted that most of the published research are about -oriented epitaxial films
Wenhui Maa and Fei Wang Department of Physics, Shantou University, Shantou, Guangdong 515063, People’s Republic of China (Received 11 July 2017; accepted 23 October 2017; published online 31 October 2017)
Parent phases for - and -oriented epitaxial perovskites have different symmetry even under the same biaxial in-plane constraint arisen from equilateral lattice misfit between the films and substrates
Summary
Both Experimental and theoretical investigations have clearly demonstrated that epitaxial strain is capable of strongly manipulating phase transition and properties of ferroelectric thin films.[1,2,3,4,5,6,7,8,9,10] It is noted that most of the published research are about -oriented epitaxial films. Epitaxial films of other crystallographic orientations such as and have started to draw increasing attention.[11,12,13,14,15,16,17,18,19,20,21,22] Both thermodynamic phenomenological theory and first-principles calculations have been used to make relevant calculations.[23,24,25,26,27,28,29,30,31] Due to crystal anisotropy, parent phases for - and -oriented epitaxial perovskites have different symmetry even under the same biaxial in-plane constraint arisen from equilateral lattice misfit between the films and substrates. Misfit strain phase diagrams are computed and the effect of in-plane strain anisotropy on phase stability and properties of -oriented epitaxial BaTiO3 and PbTiO3 thin films is investigated using a thermodynamic phenomenological approach.
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