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Tunable surface electron gas and effect of phonons inSr2CuO3: 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
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 C u O 2 planes in cuprate superconductors have been widely recognized as a crucial component in producing high superconducting 𝑇 c , recent experimental and theoretical studies on B a 2 − 𝑥 S r 𝑥 C u O 3 + 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 S r 2 C u O 3 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 S r 2 C u O 3 , and then built a S r 2 C u O 3 thin film with Cu-O chains exposed on the surface to directly investigate their characteristics. Different from the insulating bulk phase, the S r 2 C u O 3 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 S r 2 C u O 3 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 S r 2 C u O 3 , 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
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