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arXiv 2201.10178cond-mat.supr-conphysics.comp-ph
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(Ba,K)SbO $_3$超导体中的关联增强电子-声子耦合和超导电性

Correlation-enhanced electron-phonon coupling and superconductivity in (Ba,K)SbO$_3$ superconductors

Zhihong Yuan, Pengyu Zheng, Yiran Peng, Rui Liu, Xiaobo Ma, Guangwei Wang, Tianye Yu, Zhiping Yin

摘要:

采用第一性原理计算研究了新发现的(Ba,K)SbO $_3$超导体的电子结构、晶格动力学和电子-声子耦合(EPC).采用Heyd-Scuseria-Ernzerhof混合交换相关泛函(HSE 06),考虑非局域电子相关,(Ba,K)SbO $_3$的EPC得到显著增强. Ba $_{0.35}$ K $_{0.65}$ SbO $_3$的EPC强度λ从局域密度近似计算的0.33增加到HSE 06计算的0.59,超导转变温度Tc约为14.9 K,与实验值15 K非常吻合。我们的研究结果表明,(Ba,K)SbO $_3$是非凡的传统超导体,其中的非局域电子关联扩展了带宽,增强了EPC,并提高了Tc。此外,我们还发现(Ba,K)SbO $_3$和(Ba,K)SbO $_3$化合物的λ和Tc都与K掺杂水平密切相关。(Ba在相同K掺杂水平下,(Ba,K)SbO $_3$的EPC强度和Tc均高于(Ba,K)SbO $_3$。

英文摘要:

The electronic structure, lattice dynamics, and electron-phonon coupling (EPC) of the newly discovered (Ba,K)SbO$_3$ superconductors are investigated by first-principles calculations. The EPC of (Ba,K)SbO$_3$ is significantly enhanced by considering non-local electronic correlation using the Heyd-Scuseria-Ernzerhof hybrid exchange-correlation functional (HSE06). The EPC strength λ of Ba$_{0.35}$K$_{0.65}$SbO$_3$ is strongly increased from 0.33 in local-density approximation calculations to 0.59 in HSE06 calculations, resulting in a superconducting transition temperature Tc of about 14.9 K, which is in excellent agreement with experimental value of ~ 15 K. Our findings suggest (Ba,K)SbO$_3$ are extraordinary conventional superconductors, where non-local electronic correlation expands the bandwidth, enhances the EPC, and boosts the Tc. Moreover, we find both λ and Tc depend crucially on the K-doping level for (Ba,K)SbO$_3$ and (Ba,K)SbO$_3$ compounds. (Ba,K)SbO$_3$ have stronger EPC strength and higher Tc than those of (Ba,K)SbO$_3$ at the same K-doping level.

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