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Robustness of electronic screening effects in electron spectroscopies: example of V$_2$O$_5$

Authors :
Gorelov, Vitaly
Reining, Lucia
Lambrecht, Walter
Gatti, Matteo
Laboratoire des Solides Irradiés (LSI)
Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-École polytechnique (X)-Centre National de la Recherche Scientifique (CNRS)
ETSF
European Theoretical Spectroscopy Facility
LSI - Spectroscopie théorique (ST)
Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-École polytechnique (X)-Centre National de la Recherche Scientifique (CNRS)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-École polytechnique (X)-Centre National de la Recherche Scientifique (CNRS)
Case Western Reserve University [Cleveland]
European Theoretical Spectroscopy Facility (ETSF)
Synchrotron SOLEIL (SSOLEIL)
Centre National de la Recherche Scientifique (CNRS)
Source :
Physical Review B, Physical Review B, 2023, 107 (7), pp.075101. ⟨10.1103/PhysRevB.107.075101⟩
Publication Year :
2022

Abstract

International audience; In bulk and low-dimensional extended systems, the screening of excitations by the electron cloud is a key feature governing spectroscopic properties. Widely used computational approaches, especially in the framework of many-body perturbation theory, such as the GW approximation and the resulting approximate Bethe-Salpeter equation, are explicitly formulated in terms of the screened Coulomb interaction. In the present work we explore the effect of screening in absorption and electron energy loss spectroscopy, concentrating on the effect of local distortions on the screening and elucidating the resulting changes in the various spectra. Using the layered bulk oxide V2O5 as prototype material, we show in which way local distortions affect the screening, and in which way changes in the screening impact electron energy loss and absorption spectra including excitons. We highlight cancellations that make many-body effects in the spectra very robust with respect to structural modifications, while the band structure undergoes significant changes and the nature of the excitations may also be affected. This yields insight concerning the structure-properties relations that are crucial for the use of V2O5 as energy storage material, and more generally, that may be used to optimize the analysis and the calculation of electronic spectra in complex materials.

Details

Language :
English
ISSN :
24699950 and 24699969
Database :
OpenAIRE
Journal :
Physical Review B, Physical Review B, 2023, 107 (7), pp.075101. ⟨10.1103/PhysRevB.107.075101⟩
Accession number :
edsair.doi.dedup.....c47148aeb7fb1dc0ccf92e71890e9a84
Full Text :
https://doi.org/10.1103/PhysRevB.107.075101⟩