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:10.1038/s42005-024-01642-5

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 GrootCatherine Dubourdieu, Cesare Franchini, Alexander Föhlisch^*

^*Corresponding author for this work

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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 N_4,5 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.

Original language	English
Article number	156
Journal	Communications Physics
Volume	7
Issue number	1
DOIs	https://doi.org/10.1038/s42005-024-01642-5
Publication status	Published - Dec 2024

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Liu, C. Y., Celiberti, L., Decker, R., Ruotsalainen, K., Siewierska, K., Kusch, M., Wang, R. P., Kim, D. J., Olaniyan, I. I., Di Castro, D., Tomiyasu, K., van der Minne, E., Birkhölzer, Y. A., Kiens, E. M., van den Bosch, I. C. G., Patil, K. N., Baeumer, C., Koster, G., Lazemi, M., ... Föhlisch, A. (2024). Orbital-overlap-driven hybridization in 3d-transition metal perovskite oxides LaMO₃ (M = Ti-Ni) and La₂CuO₄. Communications Physics, 7(1), Article 156. https://doi.org/10.1038/s42005-024-01642-5

@article{8e92cf88876d4fa18b5594595ca10cb2,

title = "Orbital-overlap-driven hybridization in 3d-transition metal perovskite oxides LaMO3 (M = Ti-Ni) and La2CuO4",

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.",

author = "Liu, {Chun Yu} and Lorenzo Celiberti and R{\'e}gis Decker and Kari Ruotsalainen and Katarzyna Siewierska and Maximilian Kusch and Wang, {Ru Pan} and Kim, {Dong Jik} and Olaniyan, {Israel Ibukun} and {Di Castro}, Daniele and Keisuke Tomiyasu and {van der Minne}, Emma and Birkh{\"o}lzer, {Yorick A.} and Kiens, {Ellen M.} and {van den Bosch}, {Iris C.G.} and Patil, {Komal N.} and Christoph Baeumer and Gertjan Koster and Masoud Lazemi and {de Groot}, {Frank M.F.} and Catherine Dubourdieu and Cesare Franchini and Alexander F{\"o}hlisch",

note = "Publisher Copyright: {\textcopyright} The Author(s) 2024.",

year = "2024",

month = dec,

doi = "10.1038/s42005-024-01642-5",

language = "English",

volume = "7",

journal = "Communications Physics",

issn = "2399-3650",

publisher = "Springer",

number = "1",

}

Liu, CY, Celiberti, L, Decker, R, Ruotsalainen, K, Siewierska, K, Kusch, M, Wang, RP, Kim, DJ, Olaniyan, II, Di Castro, D, Tomiyasu, K, van der Minne, E, Birkhölzer, YA, Kiens, EM, van den Bosch, ICG, Patil, KN, Baeumer, C , Koster, G, Lazemi, M, de Groot, FMF, Dubourdieu, C, Franchini, C & Föhlisch, A 2024, 'Orbital-overlap-driven hybridization in 3d-transition metal perovskite oxides LaMO₃ (M = Ti-Ni) and La₂CuO₄', Communications Physics, vol. 7, no. 1, 156. https://doi.org/10.1038/s42005-024-01642-5

TY - JOUR

T1 - Orbital-overlap-driven hybridization in 3d-transition metal perovskite oxides LaMO3 (M = Ti-Ni) and La2CuO4

AU - Liu, Chun Yu

AU - Celiberti, Lorenzo

AU - Decker, Régis

AU - Ruotsalainen, Kari

AU - Siewierska, Katarzyna

AU - Kusch, Maximilian

AU - Wang, Ru Pan

AU - Kim, Dong Jik

AU - Olaniyan, Israel Ibukun

AU - Di Castro, Daniele

AU - Tomiyasu, Keisuke

AU - van der Minne, Emma

AU - Birkhölzer, Yorick A.

AU - Kiens, Ellen M.

AU - van den Bosch, Iris C.G.

AU - Patil, Komal N.

AU - Baeumer, Christoph

AU - Koster, Gertjan

AU - Lazemi, Masoud

AU - de Groot, Frank M.F.

AU - Dubourdieu, Catherine

AU - Franchini, Cesare

AU - Föhlisch, Alexander

PY - 2024/12

Y1 - 2024/12

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=85192897434&partnerID=8YFLogxK

U2 - 10.1038/s42005-024-01642-5

DO - 10.1038/s42005-024-01642-5

M3 - Article

AN - SCOPUS:85192897434

SN - 2399-3650

VL - 7

JO - Communications Physics

JF - Communications Physics

IS - 1

M1 - 156

ER -

Orbital-overlap-driven hybridization in 3d-transition metal perovskite oxides LaMO₃ (M = Ti-Ni) and La₂CuO₄

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