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
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.