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arXiv 1802.02569cond-mat.str-el
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Sr $_2$ IrO $_4$的一级结构转变和压力诱导晶格/声子反常

First-order structural transition and pressure-induced lattice/phonon anomalies in Sr$_2$IrO$_4$

K. Samanta, F. M. Ardito, N. M. Souza-Neto, E. Granado

摘要:

我们调查的晶体结构和晶格振动的Sr $_2$ IrO $_4$相结合的声子拉曼散射和X射线粉末衍射实验在压力高达$66$ GPa和室温下。并进行了密度泛函理论(DFT)和$ab$ -initio晶格动力学计算.在高压下观察到与$c$ -轴的$8$ %塌陷相关的一阶结构相变,在$\sim 40$和$55$ GPa之间观察到相共存。在较低的压力下,观察到晶格和声子异常,反映了同构竞争状态之间的交叉。$P_1=17$ GPa的临界压力与:(i)晶格体积压缩性的降低和四重$c/a$比的行为的改变发生在$P_1$之上;(ii)与晶格无序相关的四重破缺晶格应变;(iii)两个拉曼活性模的消失(在$\sim 180$和$\sim 260$ cm $^{-1}$处);和(iv)对于$\sim 390$ cm $^{-1}$模式的不对称Fano线形的发展。DFT表明,$P_1$以上的相位很可能是非磁性的。探索铱酸盐和铜酸盐物理学之间的相似性,我们认为,这些观察结果是一致的出现的旋转dopry-breaking电子不稳定性在$P_1$,提供线索,避免在压力下的金属化,并支持可能的竞争秩序,这是有害的超导电性在这个家庭的假设。在$P_1$过渡的替代方案也提出了建议和批判性的讨论。在$P_2=30$和$P_3=40$ GPa下观察到四元相中的额外声子和晶格异常,表明在高压下稳定的进一步竞争相。

英文摘要:

We investigate the crystal structure and lattice vibrations of Sr$_2$IrO$_4$ by a combined phonon Raman scattering and x-ray powder diffraction experiment under pressures up to $66$ GPa and room temperature. Density functional theory (DFT) and $ab$-initio lattice dynamics calculations were also carried out. A first-order structural phase transition associated with an $8$ % collapse of the $c$-axis is observed at high pressures, with phase coexistence being observed between $\sim 40$ and $55$ GPa. At lower pressures, lattice and phonon anomalies were observed, reflecting crossovers between isostructural competing states. A critical pressure of $P_1=17$ GPa is associated with: (i) a reduction of lattice volume compressibility and a change of behavior of the tetragonal $c/a$ ratio take place above $P_1$; (ii) a four-fold symmetry-breaking lattice strain associated with lattice disorder; (iii) disappearance of two Raman active modes (at $\sim 180$ and $\sim 260$ cm$^{-1}$); and (iv) development of an asymmetric Fano lineshape for the $\sim 390$ cm$^{-1}$ mode. DFT indicates that the phase above $P_1$ is most likely non-magnetic. Exploring the similarities between iridate and cuprate physics, we argue that these observations are consistent with the emergence of a rotational symmetry-breaking electronic instability at $P_1$, providing hints for the avoided metallization under pressure and supporting the hypothesis of possible competing orders that are detrimental to superconductivity in this family. Alternative scenarios for the transition at $P_1$ are also suggested and critically discussed. Additional phonon and lattice anomalies in the tetragonal phase are observed at $P_2=30$ and $P_3=40$ GPa, indicating further competing phases that are stabilized at high pressures.

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