Model research of phonon spectra of argyrodites family

I. I. Nebola
2018 Semiconductor Physics, Quantum Electronics & Optoelectronics  
Cu 6 PS 5 Br compound belongs to the large family of complex chalcohalides crystallizing in the argyrodite structures. The main peculiarity of the copper-containing argyrodites is high ionic conductivity of Cu + ions, which makes it possible to use as the functional electronic materials. In the present study, the crystal structure of Cu 6 PS 5 Br argyrodite have been analyzed and described using the superspace symmetry concept. The program operating under the Maple environment and suitable for
more » ... t and suitable for theoretically calculating the phonon spectra of the Cu 6 PS 5 Br argyrodite crystal has been developed. Zone structures have been calculated and presented for a series of model Сu 6 PS 5 Br phases. The eigenvalues of the generalized dynamic matrix have been found as well as the dispersion dependences have been built for the directions Γ-X-M-R-Γ-M of the Brillouin zone.
doi:10.15407/spqeo21.02.134 fatcat:astyof7xpjdttci6qaqxjoeqjm