Pressure-dependent physical properties of cesium-niobium oxide: a comprehensive study
Bakar A. Kiani M.S. Nawaz R. Wahab A.
10 October 2023Royal Society of Chemistry
RSC Advances
2023#13Issue 4229675 - 29688 pp.
Perovskites, an important class of materials, are mostly utilized in memory and spintronic devices. The thermoelectric response calculations for some perovskite oxides have been reported, but their attributes under pressure have rarely been explored. In this current study, the effects of high pressure on various properties of CsNbO3 perovskite oxides in the cubic phase were investigated using the pseudopotential approach and Boltzmann transport theory. Specifically, the structural electronic dispersion relations, density of states, phonon properties, elasto-mechanical properties, optical constants, and thermoelectric performance of the material were analyzed. CsNbO3 was reported to be dynamically stable through the optimization of energy against volume under ambient pressure conditions. The phonon dispersion curves of CsNbO3 were computed at pressures ranging from 60 to 100 GPa to demonstrate its stability under these pressures. At ambient pressure, CsNbO3 is a semiconductor with a wide direct band gap of 1.95 eV. With the increase in pressure, the band gap starts decreasing. An analysis of the imaginary part of the dielectric constant suggests that this material may be useful for sensors and optoelectronic devices. Various thermoelectric response parameters were tested for CsNbO3 at temperatures from 50 K to 800 K, with a step size of 50 K, and pressures of 60-100 GPa. Based on the calculated power factor values and optical parameters, CsNbO3 proved to be a potential candidate for energy harvesting applications.
Text of the article Перейти на текст статьи
Centre of Excellence in Solid State Physics, University of the Punjab, Lahore, 54000, Pakistan
Department of Physics, Nazarbayev University, Astana, 010000, Kazakhstan
Center for Applied Mathematics and Bioinformatics (CAMB), Gulf University for Science and Technology, Hawally, 32093, Kuwait
Department of Mathematics, Nazarbayev University, Astana, 010000, Kazakhstan
Centre of Excellence in Solid State Physics
Department of Physics
Center for Applied Mathematics and Bioinformatics (CAMB)
Department of Mathematics
10 лет помогаем публиковать статьи Международный издатель
Книга Публикация научной статьи Волощук 2026 Book Publication of a scientific article 2026