Structural and Electronic Properties of Qatranaite
Joint Authors
Majtyka-Piłat, Anna
Chrobak, Dariusz
Nowak, Roman
Wojtyniak, Marcin
Dulski, Mateusz
Kusz, Joachim
Deniszczyk, Józef
Source
Advances in Materials Science and Engineering
Issue
Vol. 2019, Issue 2019 (31 Dec. 2019), pp.1-6, 6 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2019-04-22
Country of Publication
Egypt
No. of Pages
6
Abstract EN
The present work addresses the atomic structure and electronic properties of a recently discovered mineral qatranaite (CaZn2(OH)6·2H2O).
The 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.
The 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.
American Psychological Association (APA)
Majtyka-Piłat, Anna& Chrobak, Dariusz& Nowak, Roman& Wojtyniak, Marcin& Dulski, Mateusz& Kusz, Joachim…[et al.]. 2019. Structural and Electronic Properties of Qatranaite. Advances in Materials Science and Engineering،Vol. 2019, no. 2019, pp.1-6.
https://search.emarefa.net/detail/BIM-1119937
Modern Language Association (MLA)
Majtyka-Piłat, Anna…[et al.]. Structural and Electronic Properties of Qatranaite. Advances in Materials Science and Engineering No. 2019 (2019), pp.1-6.
https://search.emarefa.net/detail/BIM-1119937
American Medical Association (AMA)
Majtyka-Piłat, Anna& Chrobak, Dariusz& Nowak, Roman& Wojtyniak, Marcin& Dulski, Mateusz& Kusz, Joachim…[et al.]. Structural and Electronic Properties of Qatranaite. Advances in Materials Science and Engineering. 2019. Vol. 2019, no. 2019, pp.1-6.
https://search.emarefa.net/detail/BIM-1119937
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-1119937