Rudysh Myron Ya, Fedorchuk Anatolii O, Brik Mikhail G, Grechenkov Jurij, Bocharov Dmitry, Piskunov Sergei, Popov Anatoli I, Piasecki Michal
Department of Theoretical Physics, Jan Dlugosz University in Częstochowa, 13/15, Armii Krajowej Al., 42-200 Częstochowa, Poland.
Department of Inorganic and Organic Chemistry, Lviv National University of Veterinary Medicine and Biotechnologies, Pekarska Str. 50, 79010 Lviv, Ukraine.
Materials (Basel). 2023 Nov 2;16(21):7017. doi: 10.3390/ma16217017.
The aim of this study is to comprehensively examine the structural composition and properties of the AgAlS 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 AgAlS crystal, thereby providing a comprehensive picture of the crystal during its high-pressure phase.
本研究的目的是全面研究AgAlS晶体在高压相期间的结构组成和性质。该分析深入探讨了晶体结构的第二配位环境，并阐明了其在相变过程中所经历的独特转变。计算了能带能量结构，并阐明了电子能级的起源。结果表明，晶体在相变过程中变得不分层。本研究还确定了晶体载流子有效质量的值，强调了其空间各向异性。发现计算得到的光学函数与黄铜矿结构中的晶体相似，并展示了它们之间的差异。此外，本研究还涉及晶体声子谱的计算，揭示了相变过程中声子谱的转变。还获得了振动频率，并对振动模式进行了对称分类。最后，本研究推导了AgAlS晶体的红外和拉曼光谱，从而提供了该晶体在高压相期间的全面情况。
