Band offsets in heterojunctions between cubic perovskite oxides

Abstract

The band offsets for nine heterojunctions between titanates, zirconates, and niobates with the cubic perovskite structure were calculated from first principles. The effect of strain in contacting oxides on their energy structure, many-body corrections to the position of the band edges (calculated in the GW approximation), and the splitting of the conduction band resulting from spin-orbit interaction were consistently taken into account. It was shown that the neglect of the many-body effects can lead to errors in determination of the band offsets up to 0.36 eV. The failure of the transitivity rule, which is often used to determine the band offsets in heterojunctions, was demonstrated and its cause was explained.

9 pages, 5 figures, 3 tables

References in corpus (5)

• Magnetic effects at the interface between nonmagnetic oxides
• Electric Field Control of the LaAlO${}_3$/SrTiO${}_3$ Interface Ground State
• Theoretical current-voltage characteristics of ferroelectric tunnel junctions
• Ferroelectricity in ultra-thin perovskite films
• Band Offsets at the Si/SiO${}_2$ Interface from Many-Body Perturbation Theory

Cited by in corpus (2)

• Ferroelectric properties of RbNbO3 and RbTaO3
• Effect of local environment on crossluminescence kinetics in SrF2:Ba and CaF2:Ba solid solutions