First-Principles Investigation of the Pressure Dependent Physical Properties of Intermetallic Kagome ZrRe2
This study employs density functional theory to comprehensively investigate the pressure-dependent structural, electronic, mechanical, thermophysical, vibrational, and optical properties of the intermetallic Kagome compound ZrRe2, revealing its stability up to 25 GPa, the pressure-induced vanishing of topological features, a potential charge density wave phase, and a decrease in superconducting transition temperature due to weakened electron-phonon coupling.