Structural and Electronic Properties of Qatranaite

Tutkimustuotos: Lehtiartikkelivertaisarvioitu


  • Anna Majtyka-Piłat
  • Dariusz Chrobak
  • Roman Nowak
  • Marcin Wojtyniak
  • Mateusz Dulski
  • Joachim Kusz
  • Józef Deniszczyk


  • University of Silesia in Katowice


The present work addresses the atomic structure and electronic properties of a recently discovered mineral qatranaite (CaZn 2 (OH) 6 ·2H 2 O). 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.


JulkaisuAdvances in Materials Science and Engineering
TilaJulkaistu - 22 huhtikuuta 2019
OKM-julkaisutyyppiA1 Julkaistu artikkeli, soviteltu

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