Orbital-overlap-driven hybridization in 3d-transition metal perovskite oxides LaMO3 (M = Ti-Ni) and La2CuO4
Chun-Yu Liu, Lorenzo Celiberti, Régis Decker, Kari Ruotsalainen, Katarzyna Siewierska, Maximilian Kusch, Ru‐Pan Wang, Dong Jik Kim, Israel Ibukun Olaniyan, D. Di Castro, Keisuke Tomiyasu, Emma van der Minne, Yorick A. Birkhölzer, Ellen M. Kiens, Iris C. G. van den Bosch, Komal Patil, Christoph Baeumer, Gertjan Koster, Masoud Lazemi, Frank M. F. de Groot, Catherine Dubourdieu, Cesare Franchini, Alexander Föhlisch
Abstract
Abstract The wide tunability of strongly correlated transition metal (TM) oxides stems from their complex electronic properties and the coupled degrees of freedom. Among the perovskite oxides family, LaMO 3 (M = Ti-Ni) allows an M-dependent systematic study of the electronic structure within the same-structure-family motif. While most of the studies have been focusing on the 3d TMs and oxygen sites, the role of the rare-earth site has been far less explored. In this work, we use resonant inelastic X-ray scattering (RIXS) at the lanthanum N 4,5 edges and density functional theory (DFT) to investigate the hybridization mechanisms in LaMO 3 . We link the spatial-overlap-driven hybridization to energetic-overlap-driven hybridization by comparing the RIXS chemical shifts and the DFT band widths. The scope is extended to highly covalent Ruddlesden-Popper perovskite La 2 CuO 4 by intercalating lanthanum atoms to rock-salt layers. Our work evidences an observable contribution of localized lanthanum 5p and 4f orbitals in the band structure.