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arXiv 2111.09591cond-mat.str-el
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三层钌酸盐Sr $_{4}$ Ru PDMATHAAB O $_{10}$的电子结构和磁性

Electronic Structure and Magnetism of the Triple-layered Ruthenate Sr$_{4}$Ru$_{3}$O$_{10}$

G. Gebreyesus, Prosper Ngabonziza, Jonah Nagura, Nicola Seriani, Omololu Akin-Ojo, Richard M. Martin

摘要:

我们报告的电子能带结构计算锶$_{4}$钌$_{3}$ O $_{10}$,显示铁磁性和变磁性的行为。密度泛函计算发现,Ru的基态是铁磁的,与实验结果一致,同时发现,在Ru的4d态中加入库仑-哈伯德相互作用U对费米面有显著的影响,揭示了库仑相互作用和关联多体物理的作用.少数自旋带主要是空的,费米面在远离$Γ$点的布里渊区的外部区域,带向上急剧分散。大多数自旋带被完全或几乎完全占据,并在$Γ$点附近的费米能附近形成窄带,这可能是变磁性的电子起源。结果与最近的角分辨光电子能谱(ARPES)实验定性一致,并表明需要结合理论研究和实验ARPES调查更好的能量分辨率,以揭示接近费米能级的窄带的性质,这是理解在这种材料中观察到的奇异磁性的关键。

英文摘要:

We report electronic band structure calculations for Sr$_{4}$Ru$_{3}$O$_{10}$ that displays both ferromagnetic and metamagnetic behavior. The density functional calculations find the ground state to be ferromagnetic in agreement with the experiment and we find that the inclusion of Coulomb Hubbard interaction U applied to the Ru 4d states has dramatic effects on the Fermi surface, which reveal the role of Coulomb interactions and correlated many-body physics. The minority spin bands are mainly empty with Fermi surfaces in the outer areas of the Brillouin zone away from the $Γ$ point with bands that disperse steeply upward. The majority spin bands are full or nearly fully occupied and form narrow bands near the Fermi energy around the $Γ$ point, which could be the electronic origin of the metamagnetism. The results are in qualitative agreement with recent angle resolved photoemission spectroscopy (ARPES) experiments and show the need for a combined theoretical study and experimental ARPES investigation with better energy resolution to reveal the nature of the narrow bands close to the Fermi-level, which is critical for understanding the exotic magnetic properties observed in this material.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

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