First-Principles Investigation of the Pressure Dependent Physical Properties of Intermetallic Kagome ZrRe2

TL;DR

This study uses density functional theory to explore how pressure affects the structural, electronic, and optical properties of the intermetallic Kagome compound ZrRe2, revealing its stability, topological features, and potential for charge density waves.

Contribution

It provides the first detailed theoretical analysis of ZrRe2's pressure-dependent properties, including its topological features and stability up to 25 GPa.

Findings

ZrRe2 remains stable up to 25 GPa.

The Kagome electronic feature is identified for the first time.

Superconducting transition temperature decreases with pressure.

Abstract

We present a density functional theory 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 ZrRe2 up to 25 GPa. The Kagome feature in the material has been identified from the electronic band structure for the first time. ZrRe2 exhibits topological feature at 0 GPa, which vanishes under 25 GPa. Fermi surface (FS) analysis predicts that ZrRe2 could potentially host a charge density wave (CDW) phase. The electronic and optical studies confirmed its metallic nature. The Debye temperature and phonon thermal conductivity are moderate, while the melting point is relatively high. Furthermore, ZrRe2 possesses moderate electron-phonon coupling, which weakens under pressure as the phonon modes harden. Consequently, the superconducting transition temperature decreases with increasing pressure. Most of the properties studied and analyses performed in this paper are novel in nature.