论文标题

pyrochlore iRAIDE EU2IR2O7中的结构,磁和电子状态之间的相互作用

The interplay between structural, magnetic and electronic states in the pyrochlore iridate Eu2Ir2O7

论文作者

Das, Manjil, Bhowal, Sayantika, Sannigrahi, Jhuma, Bandyopadhyay, Abhisek, Banerjee, Anupam, Cibin, Giannantonio, Khalyavin, Dmitry, Banerjee, Niladri, Adroja, Devashibhai, Dasgupta, Indra, Majumdar, Subham

论文摘要

我们通过结合X射线吸收光谱,X射线和中子衍射和密度功能理论(DFT)的计算来解决新型Pyrochlore iRITASE EU2IR2O7中伴随的金属 - 绝缘体过渡(MIT)和抗磁序。温度依赖性粉末X射线衍射清楚地排除了MIT下方的晶格对称性的任何变化,但是在MIT发作时,IR-O-O-IR键角明显异常和IR-O键长度很明显。从IR-L3和L2边缘的X射线吸收接近边缘结构(XANES)光谱研究,有效的自旋轨道耦合被发现是中间的,至少离强原子自旋轨偶联极限至少很远。粉末中子衍射测量与该化合物中IR四面体的全磁性结构一致,这在稀有地球的pyrochlore触发物中很常见。 MIT周围的IR-O-IR键角的急剧变化可能是由交换效果机制引起的,该机制通过弱化IR-IR轨道重叠和TMI以下的绝缘阶段有利于增强的电子相关性。理论计算表明较短键角的绝缘态验证了实验观察。我们的DFT计算表明,在IR-O距离的临界值以下吸引了拓扑阶段的可能性,这比实验观察到的键长短。因此,如果可以通过施加足够的外部压力来减少IR-O键长,则可以在大量EU2IR2O7样品中实现拓扑状态。

We address the concomitant metal-insulator transition (MIT) and antiferromagnetic ordering in the novel pyrochlore iridate Eu2Ir2O7 by combining x-ray absorption spectroscopy, x-ray and neutron diffractions and density functional theory (DFT) based calculations. The temperature dependent powder x-ray diffraction clearly rules out any change in the lattice symmetry below the MIT, nevertheless a clear anomaly in the Ir-O-Ir bond angle and Ir-O bond length is evident at the onset of MIT. From the x-ray absorption near edge structure (XANES) spectroscopic study of Ir-L3 and L2 edges, the effective spin-orbit coupling is found to be intermediate, at least quite far from the strong atomic spin-orbit coupling limit. Powder neutron diffraction measurement is in line with an all-in-all-out magnetic structure of the Ir-tetrahedra in this compound, which is quite common among rare-earth pyrochlore iridates. The sharp change in the Ir-O-Ir bond angle around the MIT possibly arises from the exchange striction mechanism, which favors an enhanced electron correlation via weakening of Ir-Ir orbital overlap and an insulating phase below TMI . The theoretical calculations indicate an insulating state for shorter bond angle validating the experimental observation. Our DFT calculations show a possibility of intriguing topological phase below a critical value of the Ir-O distance, which is shorter than the experimentally observed bond length. Therefore, a topological state may be realized in bulk Eu2Ir2O7 sample if the Ir-O bond length can be reduced by the application of sufficient external pressure.

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