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

Abstract

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 V${}_2$O${}_5$ 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 V${}_2$O${}_5$ as energy storage material, and more generally, that may be used to optimize the analysis and the calculation of electronic spectra in complex materials.

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Cited by in corpus (2)

• Pseudopotential Bethe-Salpeter calculations for shallow-core x-ray absorption near-edge structures: excitonic effects in Al2O3
• Optical absorption and luminescence of $\alpha$-LiV${}_2$O${}_5$ from the Bethe Salpeter Equation