First Principles Calculations of Superconducting Critical Temperature of ThCr$_2$Si$_2$-Type Structure

TL;DR

This study uses first principles calculations to predict the superconducting critical temperatures of ThCr$_2$Si$_2$-type compounds, identifying promising candidates with potential for practical superconductivity applications.

Contribution

The paper introduces a computational scheme to accurately predict T$_c$ of ThCr$_2$Si$_2$-type compounds, validated against experimental data, and identifies new potential superconductors.

Findings

ThCu$_2$Si$_2$ and ThAu$_2$Si$_2$ likely superconduct around 3.88 K and 4.27 K

Good agreement between calculated and experimental T$_c$ values

Computational method effectively predicts superconductivity in these compounds

Abstract

High critical temperature (T$_c$) superconductor has a great potential in many industrial applications. However, discovering a compound having high T$_c$ is still remaining a big challenge for experimental approach due to time-consuming and high cost. In this paper, we investigated the critical temperature (T$_c$) of several compounds of ThCr$_2$Si$_2$-type structure (space group I4/mmm) since some of them had already been investigated and trusted as the potential candidates for superconductivity. First principle calculation was performed to compute the critical temperature (T$_c$) based on allen-dynes equation modification of McMillian formula. In order to confirm our calculation scheme, we compared our result with compounds which had been experimentally determined obtained from $NIMS$ database. The result showed a very good agreement with experimental data. Based on this scheme, finally, we found ThCu$_2$Si$_2$ and ThAu$_2$Si$_2$ which were most likely to exhibit a superconductivity around 3.88 K and 4.27. $keywords$ : superconductivity, ThCr$_2$Si$_2$-type structure, ThCu$_2$Si$_2$, ThAu$_2$Si$_2$, critical temperature