Density functional tight binding approach utilized to study X-ray-induced transitions in solid materials
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68378271%3A_____%2F22%3A00553447" target="_blank" >RIV/68378271:_____/22:00553447 - isvavai.cz</a>
Result on the web
<a href="http://hdl.handle.net/11104/0330647" target="_blank" >http://hdl.handle.net/11104/0330647</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1038/s41598-022-04775-1" target="_blank" >10.1038/s41598-022-04775-1</a>
Alternative languages
Result language
angličtina
Original language name
Density functional tight binding approach utilized to study X-ray-induced transitions in solid materials
Original language description
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.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10306 - Optics (including laser optics and quantum optics)
Result continuities
Project
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2022
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Scientific Reports
ISSN
2045-2322
e-ISSN
2045-2322
Volume of the periodical
12
Issue of the periodical within the volume
1
Country of publishing house
GB - UNITED KINGDOM
Number of pages
10
Pages from-to
1551
UT code for WoS article
000749357900026
EID of the result in the Scopus database
2-s2.0-85123815437