Polarization of strained BaTiO_3/SrTiO_3 artificial superlattice: First-principles study

摘要

We performed first-principles calculation to investigate the effect of epitaxial strain on lattice instabilities and polarization behavior of BaTiO_3/SrTiO_3 artificial lattice with very short stacking period, i.e., BaTiO_(3 1 unit cell)/SrTiO_(3 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.