Electronic, Optical, and Vibrational Properties of an AgAlS2 Crystal in a High-Pressure Phase
Аутори
Rudysh, Myron Ya.Fedorchuk, Anatolii O.
Brik, Mikhail G.
Grechenkov, Jurij
Bocharov, Dmitry
Piskunov, Sergei
Popov, Anatoli I.
Piasecki, Michal
Чланак у часопису (Објављена верзија)
Метаподаци
Приказ свих података о документуАпстракт
The aim of this study is to comprehensively examine the structural composition and
properties of the AgAlS2 crystal during its high-pressure phase. This analysis delves into the second
coordination environment of the crystal structure and elucidates the distinct transformations it
undergoes during the phase transition. The band energy structure was calculated, and the origin
of electronic levels was clarified. It is shown that the crystal becomes non-stratified during the
phase transition. This study also determined the values of the crystal’s carrier effective masses,
underscoring its spatial anisotropy. It was found that the calculated optical functions are similar to
the crystal in the chalcopyrite structure, and their differences are shown. Further, this study involved
the calculation of the crystal’s phonon spectrum, revealing the spectrum’s transformation during the
phase transition. The vibrational frequencies were also obtained, with a symmetrical classification of
vi...brational modes. Finally, this study derived the infrared and Raman spectra of the AgAlS2 crystal,
thereby providing a comprehensive picture of the crystal during its high-pressure phase.
Кључне речи:
crystal / phase transition / CASTEP / density functional theory / phononsИзвор:
Materials, 2023, 16, 21, 7017-Финансирање / пројекти:
- Ministry of Education and Science of Ukraine [Young Scientists Project 0123U100599]
- Wroclaw Centre for Networking and Supercomputing [grant Nos. WCSS#10106944 and WCSS#10106945]
- Program for the Foreign Experts [grant No. W2017011]
- Chongqing University of Posts and Telecommunications and the National Foreign Experts Program for the “Belt and Road Initiative” Innovative Talent Exchange [grant No. DL2021035001L]
- Министарство науке, технолошког развоја и иновација Републике Србије, институционално финансирање - 200017 (Универзитет у Београду, Институт за нуклеарне науке Винча, Београд-Винча) (RS-MESTD-inst-2020-200017)
- project SHENG–2 No. 2021/40/Q/ST5/00336
- NCN [project 2018/31/B/ST4/00924]
- Latvian Council of Science [grant No. LZP-2021/1-0322]
- European Union’s Horizon 2020 [project CAMART 739508]
Колекције
Институција/група
VinčaTY - JOUR AU - Rudysh, Myron Ya. AU - Fedorchuk, Anatolii O. AU - Brik, Mikhail G. AU - Grechenkov, Jurij AU - Bocharov, Dmitry AU - Piskunov, Sergei AU - Popov, Anatoli I. AU - Piasecki, Michal PY - 2023 UR - https://vinar.vin.bg.ac.rs/handle/123456789/12044 AB - The aim of this study is to comprehensively examine the structural composition and properties of the AgAlS2 crystal during its high-pressure phase. This analysis delves into the second coordination environment of the crystal structure and elucidates the distinct transformations it undergoes during the phase transition. The band energy structure was calculated, and the origin of electronic levels was clarified. It is shown that the crystal becomes non-stratified during the phase transition. This study also determined the values of the crystal’s carrier effective masses, underscoring its spatial anisotropy. It was found that the calculated optical functions are similar to the crystal in the chalcopyrite structure, and their differences are shown. Further, this study involved the calculation of the crystal’s phonon spectrum, revealing the spectrum’s transformation during the phase transition. The vibrational frequencies were also obtained, with a symmetrical classification of vibrational modes. Finally, this study derived the infrared and Raman spectra of the AgAlS2 crystal, thereby providing a comprehensive picture of the crystal during its high-pressure phase. T2 - Materials T1 - Electronic, Optical, and Vibrational Properties of an AgAlS2 Crystal in a High-Pressure Phase VL - 16 IS - 21 SP - 7017 DO - 10.3390/ma16217017 ER -
@article{ author = "Rudysh, Myron Ya. and Fedorchuk, Anatolii O. and Brik, Mikhail G. and Grechenkov, Jurij and Bocharov, Dmitry and Piskunov, Sergei and Popov, Anatoli I. and Piasecki, Michal", year = "2023", abstract = "The aim of this study is to comprehensively examine the structural composition and properties of the AgAlS2 crystal during its high-pressure phase. This analysis delves into the second coordination environment of the crystal structure and elucidates the distinct transformations it undergoes during the phase transition. The band energy structure was calculated, and the origin of electronic levels was clarified. It is shown that the crystal becomes non-stratified during the phase transition. This study also determined the values of the crystal’s carrier effective masses, underscoring its spatial anisotropy. It was found that the calculated optical functions are similar to the crystal in the chalcopyrite structure, and their differences are shown. Further, this study involved the calculation of the crystal’s phonon spectrum, revealing the spectrum’s transformation during the phase transition. The vibrational frequencies were also obtained, with a symmetrical classification of vibrational modes. Finally, this study derived the infrared and Raman spectra of the AgAlS2 crystal, thereby providing a comprehensive picture of the crystal during its high-pressure phase.", journal = "Materials", title = "Electronic, Optical, and Vibrational Properties of an AgAlS2 Crystal in a High-Pressure Phase", volume = "16", number = "21", pages = "7017", doi = "10.3390/ma16217017" }
Rudysh, M. Ya., Fedorchuk, A. O., Brik, M. G., Grechenkov, J., Bocharov, D., Piskunov, S., Popov, A. I.,& Piasecki, M.. (2023). Electronic, Optical, and Vibrational Properties of an AgAlS2 Crystal in a High-Pressure Phase. in Materials, 16(21), 7017. https://doi.org/10.3390/ma16217017
Rudysh MY, Fedorchuk AO, Brik MG, Grechenkov J, Bocharov D, Piskunov S, Popov AI, Piasecki M. Electronic, Optical, and Vibrational Properties of an AgAlS2 Crystal in a High-Pressure Phase. in Materials. 2023;16(21):7017. doi:10.3390/ma16217017 .
Rudysh, Myron Ya., Fedorchuk, Anatolii O., Brik, Mikhail G., Grechenkov, Jurij, Bocharov, Dmitry, Piskunov, Sergei, Popov, Anatoli I., Piasecki, Michal, "Electronic, Optical, and Vibrational Properties of an AgAlS2 Crystal in a High-Pressure Phase" in Materials, 16, no. 21 (2023):7017, https://doi.org/10.3390/ma16217017 . .