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arXiv 2004.03443cond-mat.supr-con
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硼-碳系高温常规超导性:材料趋势

High-Temperature Conventional Superconductivity in the Boron-Carbon system: Material Trends

Santanu Saha, Simone Di Cataldo, Maximilian Amsler, Wolfgang von der Linden, Lilia Boeri, Graz University of Technology, NAWI Graz, 8010 Graz, Austria, Dipartim… 展开作者

Santanu Saha, Simone Di Cataldo, Maximilian Amsler, Wolfgang von der Linden, Lilia Boeri, Graz University of Technology, NAWI Graz, 8010 Graz, Austria, Dipartimento di Fisica, Università di Roma La Sapienza, Piazzale Aldo Moro 5, I-00185 Roma, Italy, Department of Materials Science, Engineering, Cornell University, Ithaca, New York 14853, USA, Department of Chemistry, Biochemistry, University of Bern, Freiestrasse 3, CH-3012 Bern, Switzerland

摘要:

在这项工作中,我们探索高温常规超导的硼碳系统的可能性,使用从头算筛选。用Minima-Hopping方法生成了320个具有固定组成的亚稳结构(50 $\%$ /50 $\%$)的数据库,并用电子和振动描述符表征。完整的电子-声子计算16个代表性的结构,可以确定一般的趋势,在$T_{\textrm{c}}$跨和内的四个家庭的能源景观,并构建一个近似的$T_{\textrm{c}}$预测,透明的解释和易于计算的电子和振动的描述符的基础上。基于这些,我们估计所有金属结构中约10个$\%$应表现出高于30个$K$的$T_{\textrm{c}}$。这项工作是新的高$T_{\textrm{c}}$超导体的从头设计的第一步。

英文摘要:

In this work we probe the possibility of high-temperature conventional superconductivity in the boron-carbon system, using ab-initio screening. A database of 320 metastable structures with fixed composition (50$\%$/50$\%$) is generated with the Minima-Hopping method, and characterized with electronic and vibrational descriptors. Full electron-phonon calculations on sixteen representative structures allow to identify general trends in $T_{\textrm{c}}$ across and within the four families in the energy landscape, and to construct an approximate $T_{\textrm{c}}$ predictor, based on transparently interpretable and easily computable electronic and vibrational descriptors. Based on these, we estimate that around 10$\%$ of all metallic structures should exhibit $T_{\textrm{c}}$'s above 30 $K$. This work is a first step towards ab-initio design of new high-$T_{\textrm{c}}$ superconductors.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

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