http://hdl.handle.net/20.500.12128/9193
Tytuł: | Structural and Electronic Properties of Qatranaite |
Autor: | Majtyka-Piłat, Anna Chrobak, Dariusz Nowak, Roman Wojtyniak, Marcin Dulski, Mateusz Kusz, Joachim Deniszczyk, Józef |
Słowa kluczowe: | Qatranaite; Properties |
Data wydania: | 2019 |
Źródło: | Advances in Materials Science and Engineering, Vol. 2019, Art. ID 4031823 |
Abstrakt: | 0e present work addresses the atomic structure and electronic properties of a recently discovered mineral qatranaite (CaZn2(OH)6·2H2O). 0e present study was performed theoretically by means of density functional theory- (DFT-) based calculations within the frame of local density approximation (LDA) and general gradient approximation (GGA). To determine the energy band gap width, we carried out the ultraviolet-visible spectroscopy (UV-Vis) measurements. 0e structure relaxation performed with use of LDA and GGA provides results matching the experimentally determined crystal parameters. Interestingly, in contrast to existing interpretation of experimental data, our DFT calculations revealed energy gap of direct characteristics. Accordingly, our UV-Vis experiments yield the band gap width of 3.9 eV. |
URI: | http://hdl.handle.net/20.500.12128/9193 |
DOI: | 10.1155/2019/4031823 |
ISSN: | 1687-8442 1687-8434 |
Pojawia się w kolekcji: | Artykuły (WNŚiT) |
Plik | Opis | Rozmiar | Format | |
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Majtyka-Pilat_Structural_and_electronic_properties_of_quatranaite.pdf | 1,25 MB | Adobe PDF | Przejrzyj / Otwórz |
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