2014/04/30 by Oleg E. Peil, Michel Ferrero, Antoine Georges
Chemistry · Materials Science · Physics and Astronomy · #Advanced Condensed Matter Physics #Algorithm #Chemistry #Computer science #Condensed matter physics #Crystallography #Electronic and Structural Properties of Oxides #Machine learning #Magnetic and transport properties of perovskites and related materials #Materials science #Physical chemistry #Physics #Polarization (electrochemistry) #cond-mat.str-el
paper · pdf · doi:10.1103/physrevb.90.045128
published as Phys. Rev. B 90, 045128 (2014) · 13 pages, 13 figures
openalex publication_date 2014/07/23 · arxiv created 2014/08/13 · arxiv updated 2014/08/14 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/06
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 LaNiO3 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 d8\underlineL and d7 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.