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Title: Structural and Electronic Properties of Qatranaite
Authors: Majtyka-Piłat, Anna
Chrobak, Dariusz
Nowak, Roman
Wojtyniak, Marcin
Dulski, Mateusz
Kusz, Joachim
Deniszczyk, Józef
Keywords: Qatranaite; Properties
Issue Date: 2019
Citation: Advances in Materials Science and Engineering, Vol. 2019, Art. ID 4031823
Abstract: 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.
DOI: 10.1155/2019/4031823
ISSN: 1687-8442
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