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arXiv 1510.02012cond-mat.supr-con
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用非弹性X射线散射和密度泛函微扰理论研究超导体SrPt $_3$ P的晶格动力学性质

Lattice dynamical properties of superconducting SrPt$_3$P studied via inelastic x-ray scattering and density functional perturbation theory

D. A. Zocco, S. Krannich, R. Heid, K. -P. Bohnen, T. Wolf, T. Forrest, A. Bossak, F. Weber

摘要:

采用高分辨非弹性X射线散射(IXS)和从头算方法研究了超导体SrPt $_3$ P($T_c = 8.4$ K)的晶格动力学性质.包括自旋轨道耦合(SOC)的密度泛函微扰理论导致源自Pt(I)原子的光学声子模的增强的电子-声子耦合(EPC),具有能量$\sim 5$ meV,导致大的EPC常数$λ\sim 2$。从室温到低温,IXS粉末光谱发生整体软化,与预测的强EPC和最近的比热实验($2Δ_0 / k_{\mathrm{B}}T_c \sim 5$)一致。在实验中观察到的低位声子模式是约1.5毫电子伏比相应的计算声子分支。此外,我们没有发现在进入超导相的光谱的任何变化。我们的结论是,目前的理论计算低估了声子模式的最低带的能量,表明这些模式的耦合到电子子系统被高估。

英文摘要:

We present a study of the lattice dynamical properties of superconducting SrPt$_3$P ($T_c = 8.4$ K) via high-resolution inelastic x-ray scattering (IXS) and ab initio calculations. Density functional perturbation theory including spin-orbit coupling (SOC) results in enhanced electron-phonon coupling (EPC) for the optic phonon modes originating from the Pt(I) atoms, with energies $\sim 5$ meV, resulting in a large EPC constant $λ\sim 2$. An overall softening of the IXS powder spectra occurs from room to low temperatures, consistent with the predicted strong EPC and with recent specific-heat experiments ($2Δ_0 / k_{\mathrm{B}}T_c \sim 5$). The low-lying phonon modes observed in the experiments are approximately 1.5 meV harder than the corresponding calculated phonon branch. Moreover, we do not find any changes in the spectra upon entering the superconducting phase. We conclude that current theoretical calculations underestimate the energy of the lowest band of phonon modes indicating that the coupling of these modes to the electronic subsystem is overestimated.

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