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arXiv 0906.0692cond-mat.supr-concond-mat.mtrl-sci
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Sr $_{2}$ RuO PDMATHAAC与La $_{2}$ CuO $_{4}$声子动力学的微观计算

Microscopic calculation of the phonon dynamics of Sr$_{2}$RuO$_{4}$ compared with La$_{2}$CuO$_{4}$

Thomas Bauer, Claus Falter

摘要:

用线性响应理论定量计算了低温超导体Sr $_{2}$ RuO $_{4}$的声子动力学,并与结构同构的高温超导体La $_{2}$ CuO $_{4}$进行了比较.我们的计算校正了基于LDA的计算的典型缺陷,该计算总是预测太大的电子$k_{z}$ -色散不足以描述真实材料中的c轴响应。与更现实的计算的电子能带结构的频率和波矢依赖的不可约极化的密度响应函数的一部分被确定和用于绝热和非绝热声子计算。我们对Sr $_{2}$ RuO $_{4}$的分析揭示了与$p$和$n$掺杂铜酸盐的晶格动力学的重要差异。从非弹性中子散射的异常掺杂相关的软化的强耦合高频氧键伸缩模式(OBSM),这是通用的铜酸盐超导体的实验证据相一致的在很大程度上抑制或完全不存在,分别取决于现场库仑排斥的Ru 4d轨道的实际值。此外,在Sr $_{2}$ RuO $_{4}$中缺少具有与电子强烈耦合的非常陡峭的色散的特征$Λ_{1}$模式的存在。此外,我们评估的可能性的声子等离激元方案的Sr $_{2}$ RuO $_{4}$最近已被证明是现实的La $_{2}$ CuO $_{4}$。与La $_{2}$ CuO $_{4}$相比,Sr $_{2}$ RuO $_{4}$中的非常低的等离子体激元沿c轴过阻尼。

英文摘要:

The phonon dynamics of the low-temperature superconductor Sr$_{2}$RuO$_{4}$ is calculated quantitatively in linear response theory and compared with the structurally isomorphic high-temperature superconductor La$_{2}$CuO$_{4}$. Our calculation corrects for a typical deficit of LDA-based calculations which always predict a too large electronic $k_{z}$-dispersion insufficient to describe the c-axis response in the real materials. With a more realistic computation of the electronic band structure the frequency and wavevector dependent irreducible polarization part of the density response function is determined and used for adiabatic and nonadiabatic phonon calculations. Our analysis for Sr$_{2}$RuO$_{4}$ reveals important differences from the lattice dynamics of $p$- and $n$-doped cuprates. Consistent with experimental evidence from inelastic neutron scattering the anomalous doping related softening of the strongly coupling high-frequency oxygen bond-stretching modes (OBSM) which is generic for the cuprate superconductors is largely suppressed or completely absent, respectively, depending on the actual value of the on-site Coulomb repulsion of the Ru4d orbitals. Also the presence of a characteristic $Λ_{1}$-mode with a very steep dispersion coupling strongly with the electrons is missing in Sr$_{2}$RuO$_{4}$. Moreover, we evaluate the possibility of a phonon-plasmon scenario for Sr$_{2}$RuO$_{4}$ which has been shown recently to be realistic for La$_{2}$CuO$_{4}$. In contrast to La$_{2}$CuO$_{4}$ in Sr$_{2}$RuO$_{4}$ the very low lying plasmons are overdamped along the c-axis.

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