Density functional tight binding approach utilized to study X-ray-induced transitions in solid materials

0553447 - FZÚ 2023 RIV GB eng J - Článek v odborném periodiku
Lipp, V. - Tkachenko, V. - Stránský, Michal - Aradi, B. - Frauenheim, T. - Ziaja, B.
Density functional tight binding approach utilized to study X-ray-induced transitions in solid materials.
Scientific Reports. Roč. 12, č. 1 (2022), č. článku 1551. ISSN 2045-2322. E-ISSN 2045-2322
Institucionální podpora: RVO:68378271
Klíčová slova: X-ray-induced ultrafast electronic * structural and magnetic transitions in solid materials * intense X-rays pulses from free-electron lasers
Obor OECD: Optics (including laser optics and quantum optics)
Impakt faktor: 4.6, rok: 2022
Způsob publikování: Open access

Intense X-ray pulses from free-electron lasers can trigger ultrafast electronic, structural and magnetic transitions in solid materials, within a material volume which can be precisely shaped through adjustment of X-ray beam parameters. This opens unique prospects for material processing with X-rays. However, any fundamental and applicational studies are in need of computational tools, able to predict material response to X-ray radiation. Here we present a dedicated computational approach developed to study X-ray induced transitions in a broad range of solid materials, including those of high chemical complexity. The latter becomes possible due to the implementation of the versatile density functional tight binding code DFTB+ to follow band structure evolution in irradiated materials. The outstanding performance of the implementation is demonstrated with a comparative study of XUV induced graphitization in diamond.
Trvalý link: http://hdl.handle.net/11104/0330647