ISSN 2224-087X (Print)
ISSN 2224-0888 (Online)

Collected scientific papers
"Electronics and information technologies"

(In 1966-2010 published under the title "Electrical engineering")

(Certificate of State Registration 17618-6468 from February 11, 2011)

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Issue 60

Issue 60, Pages: 147-155
DOI: https://doi.org/
First principle simulation of the band energy structure for Ag2CdI4 superionic crystal
I. Bolesta, S. Velgosh, I. Karbovnyk
The first principle calculations of the band energy structure for Ag2CdI4 superionic crystals were carried out. DFT soft pseudopotential method was used as a calculation tool. Perdew-Zunger exchange correction approach was considered. CASTEP computer code was employed for the purpose of simulations. Band energy dispersion as well as the contribution of particular electronic terms to the total density of electronic states was analyzed. Additionally, the analysis of the interband extinction coefficient was performed and the theoretical results were compared to the experimental data.
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© Ivan Franko National University of Lviv, 2011

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