Communications Physics (May 2024)

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,
  • Daniele Di Castro,
  • Keisuke Tomiyasu,
  • Emma van der Minne,
  • Yorick A. Birkhölzer,
  • Ellen M. Kiens,
  • Iris C. G. van den Bosch,
  • Komal N. Patil,
  • Christoph Baeumer,
  • Gertjan Koster,
  • Masoud Lazemi,
  • Frank M. F. de Groot,
  • Catherine Dubourdieu,
  • Cesare Franchini,
  • Alexander Föhlisch

DOI
https://doi.org/10.1038/s42005-024-01642-5
Journal volume & issue
Vol. 7, no. 1
pp. 1 – 7

Abstract

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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, LaMO3 (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 N4,5 edges and density functional theory (DFT) to investigate the hybridization mechanisms in LaMO3. 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 La2CuO4 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.