在超导态的固态计算中引入电子相关。

IF 3.3 3区 化学 Q2 CHEMISTRY, PHYSICAL
Wilver A Muriel, Trinidad Novoa, Carlos Cárdenas, Julia Contreras-García
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引用次数: 0

摘要

最近的研究表明,分析超导体的电子局域化与了解其临界温度有关[《自然-通讯》,12, 5381, (2021)]。然而,这些关系只在 Kohn-Sham 密度泛函理论(DFT)水平上得到了证明,而与超导态相关的强相关性的起始却是缺失的。在本文中,我们对超导间隙进行了近似,以便通过 DFT 计算重建超导一还原密度矩阵(1RDM)。这样,我们就能分析强相关机制下的电子密度和局域化。该方法适用于两种著名的超导体。针对不同的固体,我们观察到了沿电子-声子耦合方向的电子局域化特征以及氢簇的形成。然而,在这两种情况下,我们发现整体局域化通道并不受超导开始的影响,这也解释了 DFT 局域化通道描述超导通道的能力。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

Introducing electron correlation in solid-state calculations for superconducting states.

Introducing electron correlation in solid-state calculations for superconducting states.

Analyzing the electronic localization of superconductors has been recently shown to be relevant for understanding their critical temperature [Nature Communications, 12, 5381, (2021)]. However, these relationships have only been shown at the Kohn-Sham density functional theory (DFT) level, where the onset of strong correlation linked to the superconducting state is missing. In this contribution, we approximate the superconducting gap in order to reconstruct the superconducting the one-reduced density matrix (1RDM) from a DFT calculation. This allows us to analyse the electron density and localization in the strong correlation regime. The method is applied to two well-known superconductors. Electron localization features along the electron-phonon coupling directions and hydrogen cluster formations are observed for different solids. However, in both cases we see that the overall localization channels are not affected by the onset of superconductivity, explaining the ability of DFT localization channels to characterize the superconducting ones.

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来源期刊
Faraday Discussions
Faraday Discussions 化学-物理化学
自引率
0.00%
发文量
259
期刊介绍: Discussion summary and research papers from discussion meetings that focus on rapidly developing areas of physical chemistry and its interfaces
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