Electronic Reconstruction in (LaVO₃)_m/SrVO₃ (_m = 5, 6) Superlattices

Abstract The (LaV³⁺O₃)_m/SrV⁴⁺O₃ (m = 5, 6) superlattices are investigated by first principles calculations. While bulk LaVO₃ is a C‐type antiferromagnetic semiconductor and bulk SrVO₃ is a paramagnetic metal, semiconducting A‐type antiferromagnetic states for both superlattices are found due to epitaxial strain. At the interfaces, however, the V spins couple antiferromagnetically for m = 5 and ferromagnetically for m = 6 (m‐dependence of the magnetization). Electronic reconstruction in form of charge ordering is predicted to occur with V³⁺ and V⁴⁺ states arranged in a checkerboard pattern on both sides of the SrO layer. As compared to bulk LaVO₃, the presence of V⁴⁺ ions introduces in‐gap states that strongly reduce the bandgap and influence the orbital occupation and ordering.