Structural and Electronic Properties of Qatranaite

Tutkimustuotos: Lehtiartikkelivertaisarvioitu

Standard

Structural and Electronic Properties of Qatranaite. / Majtyka-Piłat, Anna; Chrobak, Dariusz; Nowak, Roman; Wojtyniak, Marcin; Dulski, Mateusz; Kusz, Joachim; Deniszczyk, Józef.

julkaisussa: Advances in Materials Science and Engineering, Vuosikerta 2019, 4031823, 22.04.2019.

Tutkimustuotos: Lehtiartikkelivertaisarvioitu

Harvard

Majtyka-Piłat, A, Chrobak, D, Nowak, R, Wojtyniak, M, Dulski, M, Kusz, J & Deniszczyk, J 2019, 'Structural and Electronic Properties of Qatranaite', Advances in Materials Science and Engineering, Vuosikerta. 2019, 4031823. https://doi.org/10.1155/2019/4031823

APA

Majtyka-Piłat, A., Chrobak, D., Nowak, R., Wojtyniak, M., Dulski, M., Kusz, J., & Deniszczyk, J. (2019). Structural and Electronic Properties of Qatranaite. Advances in Materials Science and Engineering, 2019, [4031823]. https://doi.org/10.1155/2019/4031823

Vancouver

Majtyka-Piłat A, Chrobak D, Nowak R, Wojtyniak M, Dulski M, Kusz J et al. Structural and Electronic Properties of Qatranaite. Advances in Materials Science and Engineering. 2019 huhti 22;2019. 4031823. https://doi.org/10.1155/2019/4031823

Author

Majtyka-Piłat, Anna ; Chrobak, Dariusz ; Nowak, Roman ; Wojtyniak, Marcin ; Dulski, Mateusz ; Kusz, Joachim ; Deniszczyk, Józef. / Structural and Electronic Properties of Qatranaite. Julkaisussa: Advances in Materials Science and Engineering. 2019 ; Vuosikerta 2019.

Bibtex - Lataa

@article{b82f4bab1af149c4a5bcc38e170ce2cb,
title = "Structural and Electronic Properties of Qatranaite",
abstract = "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.",
author = "Anna Majtyka-Piłat and Dariusz Chrobak and Roman Nowak and Marcin Wojtyniak and Mateusz Dulski and Joachim Kusz and J{\'o}zef Deniszczyk",
year = "2019",
month = "4",
day = "22",
doi = "10.1155/2019/4031823",
language = "English",
volume = "2019",
journal = "Advances in Materials Science and Engineering",
issn = "1687-8434",
publisher = "Hindawi Publishing Corporation",

}

RIS - Lataa

TY - JOUR

T1 - Structural and Electronic Properties of Qatranaite

AU - Majtyka-Piłat, Anna

AU - Chrobak, Dariusz

AU - Nowak, Roman

AU - Wojtyniak, Marcin

AU - Dulski, Mateusz

AU - Kusz, Joachim

AU - Deniszczyk, Józef

PY - 2019/4/22

Y1 - 2019/4/22

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=85065607715&partnerID=8YFLogxK

U2 - 10.1155/2019/4031823

DO - 10.1155/2019/4031823

M3 - Article

VL - 2019

JO - Advances in Materials Science and Engineering

JF - Advances in Materials Science and Engineering

SN - 1687-8434

M1 - 4031823

ER -

ID: 34093174