Regensburg 2022 – wissenschaftliches Programm
Bereiche | Tage | Auswahl | Suche | Aktualisierungen | Downloads | Hilfe
MM: Fachverband Metall- und Materialphysik
MM 18: Poster Session 2
MM 18.43: Poster
Dienstag, 6. September 2022, 17:30–20:00, P2
Raman spectra of Arsenopyrite: Experiment and Theory — •Nebahat Bulut1, Ayberk Özden1, Cameliu Himcinschi1, Esteban Zuniga Puelles2, Roman Gumeniuk2, and Jens Kortus1 — 1TU Bergakademie Freiberg, Institute of Theoretical Physics — 2TU Bergakademie Freiberg, Institute for Experimental Physics, Germany
Arsenopyrite (FeAsS) is a semiconductor with a small bandgap and a common source for arsenic (As) mineral. Chemical and structural information on this material is still of interest. The crystal structure is, monoclinic with space group P21/c, derived from orthorhombic marcasite (FeS2) [1]. Here we present a combined experimental and theoretical study on the vibrational properties of arsenopyrite, which have to our knowledge not yet been reported. Raman spectra have been recorded experimentally by means of a LabRam HR800 spectrometer from HORIBA Jobin Yvon using 633 nm laser as the excitation source. Additionally, Raman spectra were calculated using Quantum Espresso [2] with norm-conserving pseudopotential and PZ exchange-correlation functional. The comparison of experimental and theoretical data shows good agreement and allows for symmetry assignment of the Raman peaks.
[1] Bindi, L.; Moelo, Y.; Leone, P.; Suchaud, M. Can. Mineral. 50, 471*479 (2012).
[2] P. Giannozzi et al., J.Phys. Condens. Matter 21, 395502 (2009)