Model research of phonon spectra of argyrodites family

• Veröffentlicht in: Semiconductor Physics Quantum Electronics & Optoelectronics
• Datum: 2018
• Hauptverfasser: Nebola, I.I., Shteyfan, A.Ya., Sidey, V.I., Katanytsia, A.F., Studenyak, I.P., Shkyrta, I.M.
• Format: Artikel
• Sprache: Englisch
• Veröffentlicht: Інститут фізики напівпровідників імені В.Є. Лашкарьова НАН України 2018
• Schlagworte: Semiconductor physics
• Online Zugang: https://nasplib.isofts.kiev.ua/handle/123456789/215204
• Назва журналу: Digital Library of Periodicals of National Academy of Sciences of Ukraine
• Zitieren: Model research of phonon spectra of argyrodites family / I.I. Nebola, A.Ya. Shteyfan, V.I. Sidey, A.F. Katanytsia, I.P. Studenyak, I.M. Shkyrta // Semiconductor Physics Quantum Electronics & Optoelectronics. — 2018. — Т. 21, № 2. — С. 134-138. — Бібліогр.: 12 назв. — англ.

Cu₆PS₅Br compound belongs to the large family of complex chalcohalides crystallizing in the argyrodite structures. The main peculiarity of the copper-containing argyrodites is the high ionic conductivity of Cu⁺ ions, which makes it possible to use them as functional electronic materials. In the present study, the crystal structure of Cu₆PS₅Br argyrodite has been analyzed and described using the superspace symmetry concept. The program operating under the Maple environment and suitable for theoretically calculating the phonon spectra of the Cu₆PS₅Br argyrodite crystal has been developed. Zone structures have been calculated and presented for a series of model Cu₆PS₅Br phases. The eigenvalues of the generalized dynamic matrix have been found, and the dispersion dependences have been built for the directions Γ–X–M–R–Γ–M of the Brillouin zone.