Comparative Study of the Structural, Mechanical, Electronic, Optical and Thermodynamic Properties of Superconducting Disilicide YT$_2$Si$_2$ (X=Co, Ni, Ru, Rh, Pd, Ir) by DFT Simulation

TL;DR

This study uses DFT simulations to compare the structural, mechanical, electronic, optical, and thermodynamic properties of superconducting YT$_2$Si$_2$ disilicides with different transition metals, providing the first comprehensive theoretical analysis.

Contribution

It presents the first comparative theoretical investigation of YT$_2$Si$_2$ superconductors using DFT, analyzing multiple physical properties across different transition metals.

Findings

Detailed property comparisons for each compound.

Insights into how transition metals influence superconducting properties.

Foundational data for future experimental and theoretical work.

Abstract

DFT simulation based ab-initio approach has been executed for investigating the comparative study of the physical properties of superconducting disilicide materials YT$_2$Si$_2$ (T= Co, Ni, Ru, Rh, Pd, Ir). This is the first comparative theoretical investigation of these materials, which is done through Cambridge Serial Total Energy Package module.