Cation ordering induced polarization enhancement for $PbTi{O}_3$-$SrTi{O}_3$ ferroelectric-dielectric superlattices

Abstract

In this paper, an efficient computational material design approach (cluster expansion) is employed for the ferroelectric $PbTi{O}_3$/$SrTi{O}_3$ system. Via exploring a conguration space including over $3\times 10^6$ candidates, two special cation ordered configurations: either perfect or mixed 1/1 (101) superlattice, are identified with the mostly enhanced ferroelectric polarization by up to about 100% in comparison with the (001) superlattice. Analyzing these two special configurations reveals the exotic couplings between the antiferrodistortive distortion (AFD) and ferroelectric polarization (FE) modes, e.g., tilting along x or y axis and polarization in z direction, as the origin for the best polarization property in this system. The identified cation ordering motifs and the exotic AFD-FE couplings could provide fresh ideas to design multifunctional perovskite heterostructures.

arXiv comment5 pages, 4 figures and 1 table

References in corpus (8)

• Structure and properties of functional oxide thin films: Insights from electronic-structure calculations
• Octahedral rotation-induced ferroelectricity in cation ordered perovskites
• Turning ABO${}_3$ antiferroelectrics into ferroelectrics: Design rules for practical rotation-driven ferroelectricity in double perovskites and A${}_3$B${}_2$O${}_7$ Ruddlesden-Popper compounds
• Unusual behaviour of the ferroelectric polarization in PbTiO${}_3$/SrTiO${}_3$ superlattices
• Unexpected Anisotropic Two Dimensional Electron Gas at the LaAlO3/SrTiO3 (110) Interface
• Interplay of couplings between antiferrodistortive, ferroelectric, and strain degrees of freedom in monodomain PbTiO${}_3$/SrTiO${}_3$ superlattices
• Interface enhancement of ferroelectricity in CaTiO${}_3$/BaTiO${}_3$ superlattices
• Polarization Enhancement in Short Period Superlattices via Interfacial Intermixing

Cited by in corpus (1)

• Oxygen vacancy formation energies in PbTiO${}_3$/SrTiO${}_3$ superlattice