Insights into the electronic structure of OsO2 using soft and hard x-ray photoelectron spectroscopy in combination with density functional theory

Anna Regoutz; Alex M. Ganose; Lars Blumenthal; Christoph Schlueter; Tien Lin Lee; Gregor Kieslich; Anthony K. Cheetham; Gwilherm Kerherve; Ying Sheng Huang; Ruei San Chen; Giovanni Vinai; Tommaso Pincelli; Giancarlo Panaccione; Kelvin H.L. Zhang; Russell G. Egdell; Johannes Lischner; David O. Scanlon; David J. Payne

doi:10.1103/PhysRevMaterials.3.025001

Insights into the electronic structure of OsO2 using soft and hard x-ray photoelectron spectroscopy in combination with density functional theory

Anna Regoutz^*, Alex M. Ganose, Lars Blumenthal, Christoph Schlueter, Tien Lin Lee, Gregor Kieslich, Anthony K. Cheetham, Gwilherm Kerherve, Ying Sheng Huang, Ruei San Chen, Giovanni Vinai, Tommaso Pincelli, Giancarlo Panaccione, Kelvin H.L. Zhang, Russell G. Egdell, Johannes Lischner, David O. Scanlon, David J. Payne

^*Corresponding author for this work

Chemistry

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

Abstract

Theory and experiment are combined to gain an understanding of the electronic properties of OsO2, a poorly studied metallic oxide that crystallizes in the rutile structure. Hard and soft valence-band x-ray photoemission spectra of OsO2 single crystals are in broad agreement with the results of density-functional-theory calculations, aside from a feature shifted to high binding energy of the conduction band. The energy shift corresponds to the conduction electron plasmon energy measured by reflection electron energy loss spectroscopy. The plasmon satellite is reproduced by many-body perturbation theory.

Original language	English
Article number	025001
Journal	Physical Review Materials
Volume	3
Issue number	2
DOIs	https://doi.org/10.1103/PhysRevMaterials.3.025001
Publication status	Published - 4 Feb 2019

Bibliographical note

Funding Information:
We acknowledge the late Ying-Sheng Huang for providing the single crystals, which made this work possible. D.J.P. acknowledges support from the Royal Society (Grants No. UF100105 and No. UF150693). D.J.P. and A.R. acknowledge support from the EPSRC (Grant No. EP/M013839/1). The work at UCL was supported by EPSRC (EP/N01572X/1). D.J.P. and D.O.S. acknowledge membership of the Materials Design Network. A.M.G. acknowledges Diamond Light Source for the cosponsorship of a studentship on the EPSRC Centre for Doctoral Training in Molecular Modelling and Materials Science (Award No. EP/L015862/1). This work made use of the ARCHER UK National Supercomputing Service ( http://www.archer.ac.uk ) via the authors' membership of the UK's HEC Materials Chemistry Consortium, which was funded by EPSRC (Grant No. EP/L000202).

Publisher Copyright:
© 2019 American Physical Society.

ASJC Scopus subject areas

General Materials Science
Physics and Astronomy (miscellaneous)

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Regoutz, A., Ganose, A. M., Blumenthal, L., Schlueter, C., Lee, T. L., Kieslich, G., Cheetham, A. K., Kerherve, G., Huang, Y. S., Chen, R. S., Vinai, G., Pincelli, T., Panaccione, G., Zhang, K. H. L., Egdell, R. G., Lischner, J., Scanlon, D. O., & Payne, D. J. (2019). Insights into the electronic structure of OsO2 using soft and hard x-ray photoelectron spectroscopy in combination with density functional theory. Physical Review Materials, 3(2), Article 025001. https://doi.org/10.1103/PhysRevMaterials.3.025001

@article{4551ae2727bf485180908805b1142d23,

title = "Insights into the electronic structure of OsO2 using soft and hard x-ray photoelectron spectroscopy in combination with density functional theory",

abstract = "Theory and experiment are combined to gain an understanding of the electronic properties of OsO2, a poorly studied metallic oxide that crystallizes in the rutile structure. Hard and soft valence-band x-ray photoemission spectra of OsO2 single crystals are in broad agreement with the results of density-functional-theory calculations, aside from a feature shifted to high binding energy of the conduction band. The energy shift corresponds to the conduction electron plasmon energy measured by reflection electron energy loss spectroscopy. The plasmon satellite is reproduced by many-body perturbation theory.",

author = "Anna Regoutz and Ganose, {Alex M.} and Lars Blumenthal and Christoph Schlueter and Lee, {Tien Lin} and Gregor Kieslich and Cheetham, {Anthony K.} and Gwilherm Kerherve and Huang, {Ying Sheng} and Chen, {Ruei San} and Giovanni Vinai and Tommaso Pincelli and Giancarlo Panaccione and Zhang, {Kelvin H.L.} and Egdell, {Russell G.} and Johannes Lischner and Scanlon, {David O.} and Payne, {David J.}",

note = "Funding Information: We acknowledge the late Ying-Sheng Huang for providing the single crystals, which made this work possible. D.J.P. acknowledges support from the Royal Society (Grants No. UF100105 and No. UF150693). D.J.P. and A.R. acknowledge support from the EPSRC (Grant No. EP/M013839/1). The work at UCL was supported by EPSRC (EP/N01572X/1). D.J.P. and D.O.S. acknowledge membership of the Materials Design Network. A.M.G. acknowledges Diamond Light Source for the cosponsorship of a studentship on the EPSRC Centre for Doctoral Training in Molecular Modelling and Materials Science (Award No. EP/L015862/1). This work made use of the ARCHER UK National Supercomputing Service ( http://www.archer.ac.uk ) via the authors' membership of the UK's HEC Materials Chemistry Consortium, which was funded by EPSRC (Grant No. EP/L000202). Publisher Copyright: {\textcopyright} 2019 American Physical Society.",

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doi = "10.1103/PhysRevMaterials.3.025001",

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Regoutz, A, Ganose, AM, Blumenthal, L, Schlueter, C, Lee, TL, Kieslich, G, Cheetham, AK, Kerherve, G, Huang, YS, Chen, RS, Vinai, G, Pincelli, T, Panaccione, G, Zhang, KHL, Egdell, RG, Lischner, J, Scanlon, DO & Payne, DJ 2019, 'Insights into the electronic structure of OsO2 using soft and hard x-ray photoelectron spectroscopy in combination with density functional theory', Physical Review Materials, vol. 3, no. 2, 025001. https://doi.org/10.1103/PhysRevMaterials.3.025001

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T1 - Insights into the electronic structure of OsO2 using soft and hard x-ray photoelectron spectroscopy in combination with density functional theory

AU - Regoutz, Anna

AU - Ganose, Alex M.

AU - Blumenthal, Lars

AU - Schlueter, Christoph

AU - Lee, Tien Lin

AU - Kieslich, Gregor

AU - Cheetham, Anthony K.

AU - Kerherve, Gwilherm

AU - Huang, Ying Sheng

AU - Chen, Ruei San

AU - Vinai, Giovanni

AU - Pincelli, Tommaso

AU - Panaccione, Giancarlo

AU - Zhang, Kelvin H.L.

AU - Egdell, Russell G.

AU - Lischner, Johannes

AU - Scanlon, David O.

AU - Payne, David J.

N1 - Funding Information: We acknowledge the late Ying-Sheng Huang for providing the single crystals, which made this work possible. D.J.P. acknowledges support from the Royal Society (Grants No. UF100105 and No. UF150693). D.J.P. and A.R. acknowledge support from the EPSRC (Grant No. EP/M013839/1). The work at UCL was supported by EPSRC (EP/N01572X/1). D.J.P. and D.O.S. acknowledge membership of the Materials Design Network. A.M.G. acknowledges Diamond Light Source for the cosponsorship of a studentship on the EPSRC Centre for Doctoral Training in Molecular Modelling and Materials Science (Award No. EP/L015862/1). This work made use of the ARCHER UK National Supercomputing Service ( http://www.archer.ac.uk ) via the authors' membership of the UK's HEC Materials Chemistry Consortium, which was funded by EPSRC (Grant No. EP/L000202). Publisher Copyright: © 2019 American Physical Society.

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Y1 - 2019/2/4

N2 - Theory and experiment are combined to gain an understanding of the electronic properties of OsO2, a poorly studied metallic oxide that crystallizes in the rutile structure. Hard and soft valence-band x-ray photoemission spectra of OsO2 single crystals are in broad agreement with the results of density-functional-theory calculations, aside from a feature shifted to high binding energy of the conduction band. The energy shift corresponds to the conduction electron plasmon energy measured by reflection electron energy loss spectroscopy. The plasmon satellite is reproduced by many-body perturbation theory.

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DO - 10.1103/PhysRevMaterials.3.025001

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JO - Physical Review Materials

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ER -

Insights into the electronic structure of OsO2 using soft and hard x-ray photoelectron spectroscopy in combination with density functional theory

Abstract

Bibliographical note

ASJC Scopus subject areas

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