论文标题
来自Ab-Initio Trilex计算中的pyrochlore的非本地自能量，它们与Weyl Semimetal阶段的相关性
Non-local self energies in pyrochlore iridates from ab-initio TRILEX calculations, and their relevance for the Weyl semimetal phase
论文作者
论文摘要
通过对pyrochlore Iridates的最新实验和计算结果的启发，我们比较了从单位点动力学平均场计算获得的Y2IR2O7的单粒子性质与Trilex近似内的结果，其中后者对非局部相关性进行了考虑。我们的计算都是基于密度功能理论中的AB-Initio计算，并考虑了自旋轨道耦合。为了使Trilex内的处理可行，我们首先通过将其在DMFT中的光谱特征与包括Jeff = 1/2和Jeff = 3/2轨道轨道的三波段模型进行比较，从而定义了单波段Jeff = 1/2模型。我们的计算在较小的相互作用值下始终显示出顺磁金属相，以及在较大的相互作用值下的绝缘抗铁磁相。但是，单点和Trilex计算之间的临界相互作用有所不同。抗铁磁阶段显示已经预测的全in/全磁性顺序。与单位点结果不同，Trilex计算还提供了金属 - 绝缘体跃迁附近的Weyl-Simetal状态的证据。
Motivated by recent experiments and computational results on pyrochlore iridates, we compare single-particle properties of Y2Ir2O7 obtained from single-site dynamical mean-field calculations with results within the TRILEX approximation, where the latter takes non-local correlations into account. Our calculations are all based on ab-initio calculations within density-functional theory, and take spin-orbit coupling into account. In order to make the treatment within TRILEX feasible, we first define a single-band jeff = 1/2 model, by comparing its spectral features within DMFT to a three-band model that includes both jeff = 1/2 and jeff = 3/2 orbitals. Our calculations show consistently a paramagnetic metallic phase at small interaction values, and an insulating antiferromagnetic phase at larger interaction values. The critical interactions, however, differ between single-site and TRILEX calculations. The antiferromagnetic phase shows the already predicted all-in/all-out magnetic ordering. Different to the single-site results, the TRILEX calculation gives also evidence for the Weyl-semimetal regime in the vicinity of the metal-insulator transition.
