Charge-transfer effect in hard x-ray 1s and 2p photoemission spectra: LDA+DMFT and cluster-model analysis

Mahnaz Ghiasi; Atsushi Hariki; Mathias Winder; Jan Kuneš; Anna Regoutz; Tien Lin Lee; Yongfeng Hu; Jean Pascal Rueff; Frank M.F. De Groot

doi:10.1103/PhysRevB.100.075146

Charge-transfer effect in hard x-ray 1s and 2p photoemission spectra: LDA+DMFT and cluster-model analysis

Mahnaz Ghiasi
, Atsushi Hariki
, Mathias Winder
, Jan Kuneš
, Anna Regoutz
, Tien Lin Lee
, Yongfeng Hu
, Jean Pascal Rueff
, Frank M.F. De Groot

Vienna University of Technology
Czech Academy of Sciences
Imperial College London
Diamond Light Source
University of Saskatchewan
Synchrotron Soleil
CNRS

Research output: Contribution to journal › Article › Academic › peer-review

Abstract

We study 1s and 2p hard x-ray photoemission spectra (XPS) in a series of late transition metal oxides: Fe2O3 (3d5), FeTiO3 (3d6), CoO (3d7), and NiO (3d8). The experimental spectra are analyzed with two theoretical approaches: MO6 cluster model and local density approximation (LDA) + dynamical mean-field theory (DMFT). Owing to the absence of the core-valence multiplets and spin-orbit coupling, 1s XPS is found to be a sensitive probe of chemical bonding and nonlocal charge-transfer screening, providing complementary information to 2p XPS. The 1s XPS spectra are used to assess the accuracy of the ab initio LDA+DMFT approach, developed recently to study the material-specific charge-transfer effects in core-level XPS.

Original language	English
Article number	075146
Journal	Physical Review B
Volume	100
Issue number	7
DOIs	https://doi.org/10.1103/PhysRevB.100.075146
Publication status	Published - 26 Aug 2019

Funding

The authors thank T. Uozumi, P. S. Miedema, A. Sotnikov, and J. Fernández Afonso for fruitful discussions, and Ties Haarman for providing the fitting code. We thank R.-P. Wang for supporting the fitting analysis. Dimanond Light Source, Canadian Light Source, ESRF and BESSY II are acknowledged for the allocation of synchrotron radiation beamtimes at the I09, SXRMB, ID16, and KMC-1 beamlines, respectively. A.H., M.W., and J.K. are supported by the European Research Council (ERC) under the European Union's Horizon 2020 research and innovation programme (Grant Agreement No. 646807-EXMAG). M.G. and F.M.F.de G. are supported by a European Research Council (ERC Horizon 2020 advanced) grant (No. 340279-XRAyonACTIVE). A.R. acknowledges the support from Imperial College London for her Imperial College Research Fellowship. The computational calculations were performed at the Vienna Scientific Cluster (VSC).

Access to Document

10.1103/PhysRevB.100.075146

PhysRevB.100.075146Final published version, 694 KB

Cite this

@article{158ab67375af467381205780841a4616,

title = "Charge-transfer effect in hard x-ray 1s and 2p photoemission spectra: LDA+DMFT and cluster-model analysis",

abstract = "We study 1s and 2p hard x-ray photoemission spectra (XPS) in a series of late transition metal oxides: Fe2O3 (3d5), FeTiO3 (3d6), CoO (3d7), and NiO (3d8). The experimental spectra are analyzed with two theoretical approaches: MO6 cluster model and local density approximation (LDA) + dynamical mean-field theory (DMFT). Owing to the absence of the core-valence multiplets and spin-orbit coupling, 1s XPS is found to be a sensitive probe of chemical bonding and nonlocal charge-transfer screening, providing complementary information to 2p XPS. The 1s XPS spectra are used to assess the accuracy of the ab initio LDA+DMFT approach, developed recently to study the material-specific charge-transfer effects in core-level XPS.",

author = "Mahnaz Ghiasi and Atsushi Hariki and Mathias Winder and Jan Kune{\v s} and Anna Regoutz and Lee, \{Tien Lin\} and Yongfeng Hu and Rueff, \{Jean Pascal\} and \{De Groot\}, \{Frank M.F.\}",

year = "2019",

month = aug,

day = "26",

doi = "10.1103/PhysRevB.100.075146",

language = "English",

volume = "100",

journal = "Physical Review B",

issn = "2469-9950",

publisher = "American Physical Society",

number = "7",

}

TY - JOUR

T1 - Charge-transfer effect in hard x-ray 1s and 2p photoemission spectra

T2 - LDA+DMFT and cluster-model analysis

AU - Ghiasi, Mahnaz

AU - Hariki, Atsushi

AU - Winder, Mathias

AU - Kuneš, Jan

AU - Regoutz, Anna

AU - Lee, Tien Lin

AU - Hu, Yongfeng

AU - Rueff, Jean Pascal

AU - De Groot, Frank M.F.

PY - 2019/8/26

Y1 - 2019/8/26

N2 - We study 1s and 2p hard x-ray photoemission spectra (XPS) in a series of late transition metal oxides: Fe2O3 (3d5), FeTiO3 (3d6), CoO (3d7), and NiO (3d8). The experimental spectra are analyzed with two theoretical approaches: MO6 cluster model and local density approximation (LDA) + dynamical mean-field theory (DMFT). Owing to the absence of the core-valence multiplets and spin-orbit coupling, 1s XPS is found to be a sensitive probe of chemical bonding and nonlocal charge-transfer screening, providing complementary information to 2p XPS. The 1s XPS spectra are used to assess the accuracy of the ab initio LDA+DMFT approach, developed recently to study the material-specific charge-transfer effects in core-level XPS.

AB - We study 1s and 2p hard x-ray photoemission spectra (XPS) in a series of late transition metal oxides: Fe2O3 (3d5), FeTiO3 (3d6), CoO (3d7), and NiO (3d8). The experimental spectra are analyzed with two theoretical approaches: MO6 cluster model and local density approximation (LDA) + dynamical mean-field theory (DMFT). Owing to the absence of the core-valence multiplets and spin-orbit coupling, 1s XPS is found to be a sensitive probe of chemical bonding and nonlocal charge-transfer screening, providing complementary information to 2p XPS. The 1s XPS spectra are used to assess the accuracy of the ab initio LDA+DMFT approach, developed recently to study the material-specific charge-transfer effects in core-level XPS.

UR - https://www.scopus.com/pages/publications/85072563937

U2 - 10.1103/PhysRevB.100.075146

DO - 10.1103/PhysRevB.100.075146

M3 - Article

AN - SCOPUS:85072563937

SN - 2469-9950

VL - 100

JO - Physical Review B

JF - Physical Review B

IS - 7

M1 - 075146

ER -

Charge-transfer effect in hard x-ray 1s and 2p photoemission spectra: LDA+DMFT and cluster-model analysis

Abstract

Funding

Access to Document

Other files and links

Fingerprint

Cite this