Akademik Veri Yönetim Sistemi
3rd International Congress on Contemporary Scientific Research, Adana, Türkiye, 7 - 08 Ağustos 2023, ss.148-153
Transition metal silicide semiconductor materials have attracted worldwide interest due to their applications in photovoltaic thermoelectric systems. Moreover, current technology allows appealing implications for integrated circuits and optoelectronic devices in various areas of industry. Silicon-based materials can also be applied to a light emitting diode (LED). At that point, the discussion about pressure effect is crucial in practical view. In this paper, the research on elastic, electronic, and vibrational properties of RuSi compound is represented. The unit cell of RuSi has been constructed in the CsCl-type (B2) structure to examine the variation of its characteristics with pressure using first principles calculations based on density functional theory. The GGA/PBE (Generalized Gradient Approximation/Perdew-Burke-Ernzerhof) functional is chosen for exchange-correlation contributions arisen from interactions between electrons. The stress-strain method is followed to obtain the single-crystal elastic stiffness constants of RuSi. Important parameters related to structural and mechanical properties; lattice constant, bulk modulus, pressure derivative of bulk modulus, Zener anisotropy factor, Poisson’s ratio, Young’s and isotropic shear moduli, and G/B ratio have been calculated at different pressures and reported. The present results are in good agreement with the available literature data. The analyse of electronic band structure shows that RuSi is metallic because of the overlap around the Fermi level. However, density of states and charge density distribution map have been plotted in order to discuss the bonding nature.