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Tunable surface electron gas and effect of phonons inSr2⁢CuO3: A first-principles study
Physical Review B ( IF 3.2 ) Pub Date : 2024-11-07 , DOI: 10.1103/physrevb.110.195121
Xin Du, Hui-Hui He, Xiao-Xiao Man, Zhong-Yi Lu, Kai Liu

While the conducting CuO2 planes in cuprate superconductors have been widely recognized as a crucial component in producing high superconducting 𝑇c, recent experimental and theoretical studies on Ba2𝑥Sr𝑥CuO3+𝛿 have also drawn much attention to the importance of Cu-O chains in one-dimensional (1D) cuprates. To better understand the cuprates containing Cu-O chains, here we have studied the electronic, magnetic, and phonon properties of Sr2CuO3 bulk and films based on the spin-polarized density functional theory calculations. We first reproduced the typical Mott insulator feature of the cuprate parent compound for bulk Sr2CuO3, and then built a Sr2CuO3 thin film with Cu-O chains exposed on the surface to directly investigate their characteristics. Different from the insulating bulk phase, the Sr2CuO3 surface shows interesting metallic properties. Further electronic structure calculations reveal the existence of spin-polarized electron gas between surface Sr atoms that strongly depends on the interchain coupling of Cu spins. Moreover, the phonon modes that involve the vibrations of in-chain and out-of-chain O atoms can induce strong charge and spin fluctuations in the surface layer of Sr2CuO3 film, which suggests significant multiple degree-of-freedom couplings that may be important for the superconductivity in 1D cuprates. Our work provides a comprehensive viewpoint of the properties of Cu-O chains in Sr2CuO3, facilitating a complete understanding of 1D cuprate superconductors.

中文翻译:


可调谐表面电子气及其声子在 Sr2CuO3 中的影响:第一性原理研究



虽然铜酸盐超导体中的导电 CuO2 平面已被广泛认为是产生高超导 Tc 的关键成分,但最近对 Ba2−xSrxCuO3+δ 的实验和理论研究也引起了人们对 Cu-O 链在一维 (1D) 铜酸盐中的重要性的广泛关注。为了更好地了解含有 Cu-O 链的铜酸盐,我们在这里基于自旋极化密度泛函理论计算研究了 Sr2CuO3 块体和薄膜的电子、磁性和声子特性。我们首先为块体 Sr2CuO3 再现了铜酸盐母体化合物的典型 Mott 绝缘体特征,然后构建了一层 Sr2CuO3 薄膜,表面暴露了 Cu-O 链,直接研究了它们的特性。与绝缘体相不同,Sr2CuO3 表面显示出有趣的金属特性。进一步的电子结构计算揭示了表面 Sr 原子之间存在自旋极化电子气体,这在很大程度上取决于 Cu 自旋的链间耦合。此外,涉及链内和链外 O 原子振动的声子模式可以在 Sr2CuO3 薄膜的表层中引起强电荷和自旋波动,这表明显着的多自由度耦合可能对 1D 铜酸盐的超导性很重要。我们的工作提供了 Sr2CuO3 中 Cu-O 链特性的全面观点,有助于全面理解 1D 铜酸盐超导体。
更新日期:2024-11-08
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