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

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arXiv · 1911.10716

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

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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

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Gewinner Senderanto Sinaga, Keishu Utimula, Kousuke Nakano, Kenta Hongo, Ryo Maezono. 2019-11-25. First Principles Calculations of Superconducting Critical Temperature of ThCr$_2$Si$_2$-Type Structure. https://arxiv.org/abs/1911.10716

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