Crystal Structure, Electronic Structure, the Density of States, Optical Properties, and Superconducting Transition Temperature of ZrBeSi Crystal under Pressure

Abstract

Through a rigorous application of first‐principles simulations, it is endeavored to provide a systematic examination of how the crystal structure, electronic structure, density of states, optical properties, and superconducting transition temperature of ZrBeSi are influenced by variations in pressure. The research has shown that pressure can alter the electronic structure and density of states, with a tendency for expansion toward higher energy regions as pressure increases. By manipulating the pressure, both the absorption coefficient and energy loss are sensitive to pressure and exhibit sharp absorption and loss peaks in the UV wavelength region. In addition to the above, the effects of electron–phonon coupling are taken into account and further investigations of the superconducting transition temperature , which is found to be 0.564 K at 0 GPa, are subsequently delved into. Additionally, there exists a quadratic attenuation relationship between the temperature and pressure. Further studies reveal that the decrease of with increasing pressure is a result of the combined effects of the gradual increase in the phonon density of states’ frequency and the flattening of the density of states near the Fermi level. The findings of this study contribute to the understanding of the impact of pressure on the physical properties of materials.