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

Gewinner Senderanto Sinaga; Keishu Utimula; Kousuke Nakano; Kenta Hongo; Ryo Maezono

paper

First Principles Calculations of Superconducting Critical Temperature of ThCr $_{2}$ Si $_{2}$ -Type Structure

arXiv:1911.10716

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 $N I M S$ 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. $k ey w or d s$ : superconductivity, ThCr $_{2}$ Si $_{2}$ -type structure, ThCu $_{2}$ Si $_{2}$ , ThAu $_{2}$ Si $_{2}$ , critical temperature

The calculations in the manuscript contain several errors. Additionally, the first author is no longer involved in this research, and the revisions have been made by new members and is now considered a completely different project. Therefore, we withdraw this paper and submit it as a new manuscript

First Principles Calculations of Superconducting Critical Temperature of ThCr2​Si2​-Type Structure

Abstract

First Principles Calculations of Superconducting Critical Temperature of ThCr $_{2}$ Si $_{2}$ -Type Structure