Charge transfer and metallicity in LaNiO${}_3$/LaMnO${}_3$ superlattices

Abstract

Motivated by recent experiments, we use the $+U$ extension of the generalized gradient approximation to density functional theory to study superlattices composed of alternating layers of LaNiO${}_3$ and LaMnO${}_3$. For comparison we also study a rocksalt ((111) double perovskite) structure and bulk LaNiO${}_3$ and LaMnO${}_3$. A Wannier function analysis indicates that band parameters are transferable from bulk to superlattice situations with the exception of the transition metal d-level energy, which has a contribution from the change in d-shell occupancy. The charge transfer from Mn to Ni is found to be moderate in the superlattice, indicating metallic behavior, in contrast to the insulating behavior found in recent experiments, while the rocksalt structure is found to be insulating with a large Mn-Ni charge transfer. We suggest a high density of cation antisite defects may account for the insulating behavior experimentally observed in short-period superlattices.

9 pages, 7 figures

References in corpus (6)

• Physics of ultrathin films and heterostructures of rare earth nickelates
• Emergent properties hidden in plane view: Strong electronic correlations at oxide interfaces
• Band alignment and charge transfer in complex oxide interfaces
• Quantifying electronic correlation strength in a complex oxide: a combined DMFT and ARPES study of LaNiO${}_3$
• Magnetic interactions at the nanoscale in trilayer titanates LaTiO${}_3$/SrTiO${}_3$/YTiO${}_3$
• Antisite defects at oxide interfaces

Cited by in corpus (1)

• Emergence and tunability of Fermi-pocket and electronic instabilities in layered Nickelates