The Effect of Pressure Variations on the Electronic Structure, Phonon, and Superconducting Properties of Yttrium Hydrogen Selenide Compound

Abstract

The electronic, phonon, and superconducting properties of hexagonal yttrium hydrogen selenide (YHSe) are studied using density functional theory (DFT) methods. The DFT analysis revealed that the energy bandgap and density of states near the Fermi energy (ɛF) decrease with increasing pressure. Additionally, the influence of pressure on the vibrational properties of YHSe is also examined. The findings of the vibrational properties indicate a stiffening of lattice dynamics under pressure and the identification of negative Gruneisen parameters at certain high symmetry sites. This enhances and deepens the understanding of the vibrational characteristics of YHSe under extreme pressure conditions. Finally, the electron–phonon coupling (EPC) parameter (λ) is examined under different pressures. The examination of EPCs across varying pressures showed a significant increase from 0.826 (0 GPa) to 2.6287 (200 GPa), where an increase in this EPC is found to increase the superconducting critical temperature (Tc). Furthermore, the nonmonotonic relationship between the superconducting critical temperature (Tc) and external pressure (P) in the YHSe compound is observed. Initially, Tc decreases with increasing pressure and then begins to rise again, reaching its peak value at extreme pressure. These findings provide valuable insights into the pressure-dependent properties of YHSe and have important implications for the field of superconductivity in condensed matter physics.