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| Main Authors: | , , , , , |
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| Format: | Preprint |
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2024
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| Subjects: | |
| Online Access: | https://arxiv.org/abs/2402.09005 |
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| _version_ | 1866909609735749632 |
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| author | Moldabekov, Zhandos A. Gawne, Thomas D. Schwalbe, Sebastian Preston, Thomas R. Vorberger, Jan Dornheim, Tobias |
| author_facet | Moldabekov, Zhandos A. Gawne, Thomas D. Schwalbe, Sebastian Preston, Thomas R. Vorberger, Jan Dornheim, Tobias |
| contents | Ultrafast heating of solids with modern X-ray free electron lasers (XFELs) leads to a unique set of conditions that is characterized by the simultaneous presence of heated electrons in a cold ionic lattice. In this work, we analyze the effect of electronic heating on the dynamic structure factor (DSF) in bulk Aluminium (Al) with a face-centered cubic lattice and in silicon (Si) with a crystal diamond structure using first-principles linear-response time-dependent density functional theory simulations. We find a thermally induced red shift of the collective plasmon excitation in both materials. In addition, we show that the heating of the electrons in Al can lead to the formation of a double-plasmon peak due to the extension of the Landau damping region to smaller wavenumbers. Finally, we demonstrate that thermal effects generate a measurable and distinct signature (peak-valley structure) in the DSF of Si at small frequencies. Our simulations indicate that there is a variety of new features in the spectrum of X-ray-driven solids, specifically at finite momentum transfer, which can probed in upcoming X-ray Thomson scattering (XRTS) experiments at various XFEL facilities. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2402_09005 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Excitation signatures of isochorically heated electrons in solids at finite wavenumber explored from first principles Moldabekov, Zhandos A. Gawne, Thomas D. Schwalbe, Sebastian Preston, Thomas R. Vorberger, Jan Dornheim, Tobias Computational Physics Materials Science Ultrafast heating of solids with modern X-ray free electron lasers (XFELs) leads to a unique set of conditions that is characterized by the simultaneous presence of heated electrons in a cold ionic lattice. In this work, we analyze the effect of electronic heating on the dynamic structure factor (DSF) in bulk Aluminium (Al) with a face-centered cubic lattice and in silicon (Si) with a crystal diamond structure using first-principles linear-response time-dependent density functional theory simulations. We find a thermally induced red shift of the collective plasmon excitation in both materials. In addition, we show that the heating of the electrons in Al can lead to the formation of a double-plasmon peak due to the extension of the Landau damping region to smaller wavenumbers. Finally, we demonstrate that thermal effects generate a measurable and distinct signature (peak-valley structure) in the DSF of Si at small frequencies. Our simulations indicate that there is a variety of new features in the spectrum of X-ray-driven solids, specifically at finite momentum transfer, which can probed in upcoming X-ray Thomson scattering (XRTS) experiments at various XFEL facilities. |
| title | Excitation signatures of isochorically heated electrons in solids at finite wavenumber explored from first principles |
| topic | Computational Physics Materials Science |
| url | https://arxiv.org/abs/2402.09005 |