论文标题
baoso $ _3 $：在强烈的自旋轨道耦合的情况下
BaOsO$_3$: A Hund's metal in the presence of strong spin-orbit coupling
论文作者
论文摘要
我们使用矩阵 - 产物 - 状态杂质求解器研究了密度功能理论（DFT）和动态平均场理论（DMFT）的组合，研究了5D过渡金属氧化物Baoso $ _3 $。 baoso $ _3 $在t $ _ {2g} $ shell类似于鲜明烯，但更强的旋转轨耦合（SOC）中有4个电子，因此有望揭示Hund Metal行为与SOC的相互作用。我们探索顺磁性相图作为SOC和Hubbard相互作用强度的函数，识别金属，带（van-vleck）绝缘和莫特绝缘区域。在两个耦合的物理值下，我们发现baoso $ _3 $仍位于金属区域内，并且具有中等的准二粒重新归一化$ m^*/m \大约2 $;与特定的热量测量一致。 SOC在抑制电子相关性（在消失的SOC案例中发现）中发挥了重要作用，这是通过接近费米能量的van-hove奇异性（VHS）的分裂，但不足以将材料推入绝缘的van-vleck制度。尽管SOC的效果很强，但最好将Baoso $ _3 $描绘为中等相关的Hund的金属。
We investigate the 5d transition metal oxide BaOsO$_3$ within a combination of density functional theory (DFT) and dynamical mean-field theory (DMFT), using a matrix-product-state impurity solver. BaOsO$_3$ has 4 electrons in the t$_{2g}$ shell akin to ruthenates but stronger spin-orbit coupling (SOC) and is thus expected to reveal an interplay of Hund's metal behavior with SOC. We explore the paramagnetic phase diagram as a function of SOC and Hubbard interaction strengths, identifying metallic, band (van-Vleck) insulating and Mott insulating regions. At the physical values of the two couplings we find that BaOsO$_3$ is still situated inside the metallic region and has a moderate quasiparticle renormalization $m^*/m \approx 2$; consistent with specific heat measurements. SOC plays an important role in suppressing electronic correlations (found in the vanishing SOC case) through the splitting of a van-Hove singularity (vHs) close to the Fermi energy, but is insufficient to push the material into an insulating van-Vleck regime. In spite of the strong effect of SOC, BaOsO$_3$ can be best pictured as a moderately correlated Hund's metal.
