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  Electronic structure of the high-spin Co4+ system Ba2CoO4

Takegami, D., Hu, Z., Falke, J., Meléndez-Sans, A., Liu, C.-E., Chang, C.-F., et al. (2023). Electronic structure of the high-spin Co4+ system Ba2CoO4. Zeitschrift für anorganische und allgemeine Chemie, 649(18): e202300077, pp. 1-7. doi:10.1002/zaac.202300077.

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Item Permalink: https://hdl.handle.net/21.11116/0000-000D-A4CA-6 Version Permalink: https://hdl.handle.net/21.11116/0000-000E-0458-B
Genre: Journal Article

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 Creators:
Takegami, Daisuke1, Author
Hu, Zhiwei2, Author           
Falke, Johannes3, Author           
Meléndez-Sans, Anna3, Author           
Liu, Cheng-En3, Author           
Chang, Chun-Fu4, Author           
Kuo, Chang-Yang, Author
Chen, Chien-Te, Author
Guo, Hanjie3, Author           
Komarek, Alexander5, Author           
Tanaka, Arata, Author
Hébert, Sylvie, Author
Tjeng, Liu Hao6, Author           
Affiliations:
1External Organizations, ou_persistent22              
2Zhiwei Hu, Physics of Correlated Matter, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863461              
3Physics of Correlated Matter, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863445              
4Chun-Fu Chang, Physics of Correlated Matter, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863447              
5Alexander Komarek, Physics of Correlated Matter, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863446              
6Liu Hao Tjeng, Physics of Correlated Matter, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863452              

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 Abstract: The electronic structure of the semiconductor Ba2CoO4 has been investigated using x-ray absorption spectroscopy at the Co-L2,3 and O-K edges as well as soft x-ray valence band photoemission. The spectra can be accurately reproduced by a combination of full atomic-multiplet configuration-interaction cluster calculations and ab-initio band structure analysis. The large negative O 2p to Co 3d charge-transfer energy has been established as well as the high stability of the S=5/2 high-spin state of the Co4+ ion. The band gap of this high-oxidation state material is sizeable and can be attributed to the joint effect of electron correlations, the local tetrahedral coordination of the Co ions, and the poor electronic connection between the CoO4 tetrahedra. © 2023 The Authors. Zeitschrift für anorganische und allgemeine Chemie published by Wiley-VCH GmbH.

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Language(s): eng - English
 Dates: 2023-08-162023-08-16
 Publication Status: Issued
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Type: -
 Identifiers: DOI: 10.1002/zaac.202300077
BibTex Citekey: Takegami2023
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Title: Zeitschrift für anorganische und allgemeine Chemie
  Other : J. Inorg. Gen Chem.
  Other : Journal of Inorganic and General Chemistry
  Abbreviation : Z. Anorg. Allg. Chem.
Source Genre: Journal
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Publ. Info: Leipzig, Weinheim : Verlag Johann Ambrosius Barth / Wiley-VCH
Pages: - Volume / Issue: 649 (18) Sequence Number: e202300077 Start / End Page: 1 - 7 Identifier: Other: 1521-3749
ISSN: 0044-2313
CoNE: https://pure.mpg.de/cone/journals/resource/954925453895