Orbital Polarization in Strained LaNiO$_{3}$: Structural Distortions and Correlation Effects

Abstract: Transition-metal heterostructures offer the fascinating possibility of controlling orbital degrees of freedom via strain. Here, we investigate theoretically the degree of orbital polarization that can be induced by epitaxial strain in LaNiO$_3$ films. Using combined electronic structure and dynamical mean-field theory methods we take into account both structural distortions and electron correlations and discuss their relative influence. We confirm that Hund's rule coupling tends to decrease the polarization and point out that this applies to both the $d^8\underline{L}$ and $d^7$ local configurations of the Ni ions. Our calculations are in good agreement with recent experiments, which revealed sizable orbital polarization under tensile strain. We discuss why full orbital polarization is hard to achieve in this specific system and emphasize the general limitations that must be overcome to achieve this goal.