ferromagnetic (AFM) to a paramagnetic state. [13] In contrast, bulk SrVO 3 is a paramagnetic metal with cubic symmetry. [14] The electronic configurations of the V ions in LaVO 3 and SrVO 3 , respectively, are 3d 2 (V 3+ ) and 3d 1 (V 4+ ). It has been found that the solid solution La 1-x Sr x VO 3 , containing mixed V 3+ and V 4+ states, shows a non-Fermi liquid behavior up to very high temperatures and is subject to an insulator-to-metal transition under hole doping. [15,16] Appearance of both V 3+ and V 4+ states at the interfaces of (LaVO 3 ) 6 /(SrVO 3 ) 3 superlattices has been reported in ref.[10] without identifying a specific spatial pattern. In addition, it is known that the magnetization in (LaVO 3 ) m /SrVO 3 superlattices depends on the thickness of the LaVO 3 layer, with m = 4, 6 yielding larger saturation magnetization than m = 3, 5. [6] The fact that in the latter case the saturation magnetization does not exceed the threshold of the substrate impurities indicates that there is no macroscopic magnetization. The mechanism responsible for the deviating behaviors of superlattices with odd and even thicknesses is not fully understood so far. While it could be a pure strong correlation effect, [17] results on the bulk compounds indicate that strain introduced into the superlattices by the substrate may also influence the magnetic behavior (as well as other physical properties). [18] Distortions in vanadate superlattices generated by charge disproportionation into V 3+ and V 4+ ions have the potential to result in ferroelectricity [19] and distortions of the VO 6 octahedra can have complex effects on the orbital occupations. [20] Based on these considerations, we will study in the present work (LaVO 3 ) m /SrVO 3 superlattices by numerical calculations within density functional theory, using experimental lattice parameters. Our considerations will focus on the cases m = 5 and 6, as examples for superlattices with odd and even thicknesses. We will establish the magnetic ground state, provide detailed insight into the electronic reconstruction (in particular with respect to the V ions at the interfaces of the superlattices), and explain the observed m-dependence of the electronic and magnetic properties.
MethodologySpin-polarized first-principles calculations are performed employing the projector augmented wave method of the Vienna The (LaV 3+ O 3 ) m /SrV 4+ O 3 (m = 5, 6) superlattices are investigated by first principles calculations. While bulk LaVO 3 is a C-type antiferromagnetic semiconductor and bulk SrVO 3 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 V 3+ and V 4+ states arranged in a checkerboard pattern on both sides of the SrO layer. As compared to bulk LaVO 3 , the presence of V 4+ ions...