First-principles investigation of the pressure dependent physical properties of intermetallic kagome ZrRe2

Intermetallic compounds hosting Kagome lattices have drawn great interest as a vibrant emerging field in condensed matter physics. We present a first-principles density functional theory (DFT) investigation of the pressure-dependent structural, electronic, mechanical, thermophysical, vibrational, and optical properties of the intermetallic Kagome compound ZrRe₂. The calculated ground-state structural parameters are in excellent agreement with available experimental results. The estimated structural parameters, elastic constants, and phonon dispersion confirm the structural, chemical, mechanical, and dynamical stability of ZrRe 2 up to 25 GPa. The Kagome feature in the material has been identified from the electronic band structure for the first time. ZrRe 2 exhibits topological feature (Dirac point) at 0 GPa, which vanishes at a critical pressure of ~ 12 GPa. Fermi surface (FS) analysis predicts that ZrRe 2 could potentially host a charge density wave (CDW) phase. The electronic and optical studies confirmed its metallic nature. The estimated Pugh’s ratio, Poisson’s ratio, and machinability index indicate that the compound remains ductile and exhibits excellent machinability within the studied pressure range. The Debye temperature and phonon thermal conductivity are moderate, while the melting point is relatively high. Furthermore, ZrRe 2 possesses moderate electron-phonon coupling, which weakens under pressure as the phonon modes harden. Consequently, the superconducting transition temperature decreases with increasing pressure. The compound also shows potential as a promising TBC (thermal barrier coating) material. Most of the properties studied and analyses performed in this paper are novel in nature.