The CdTiO₃/BaTiO₃ superlattice interface from first principles

Abstract

LaAlO3/SrTiO3 (LAO/STO) interface has been studied extensively in the past decade which exhibits different properties from the constituent bulks. Using first-principles electronic structure calculations we investigate the CdTiO3/ BaTiO3 (CTO/BTO)...

First-Principles Investigation into Hybrid Improper Ferroelectricity in Ruddlesden–Popper Perovskite Chalcogenides Sr3B2X7 (B = Ti, Zr, Hf; X = S, Se)

“…Furthermore, as shown in Table , although the earlier-reported FEPV materials, especially for conventional ABO 3 -type perovskite oxides and related heterostructures such as BiFeO 3 , BiFeO 3 /BaTiO 3 , − Pb­[(Mg 1/3 Nb 2/3 ) 0.70 Ti 0.30 ]­O 3 , etc ., present pretty strong ferroelectric polarization, they generally have a much wider band gap than the optimal one (around 1.5 eV) predicted by the Shockley–Queisser limit, which is not conducive to the absorption of the solar spectrum, resulting in a pretty poor photoelectric conversion efficiency. TmFeO 3 and ASnX 3 (A = Cs, Rb; X = Br, I) are just the opposite. , Their ferroelectric polarizations are too weak to satisfy the application requirements.…”