论文标题

鞭毛铁石榴石:电子特性的初始研究

Bismuth iron garnet: ab initio study of electronic properties

论文作者

Iori, Federico, Teurtrie, Adrien, Bocher, Laura, Popova, Elena, Keller, Niels, Stéphan, Odile, Gloter, Alexandre

论文摘要

Bismuth Iron Garnet(Big),即Bi3Fe5O12,是一种强的Ferrimagnet,它也具有出色的磁光特性,例如最大的已知法拉第旋转。这些特性与八面体和四面体位点上磁矩的分布,状态密度的自旋间隙的存在以及强旋转轨道耦合有关。在这项工作中,使用Hubbard+U(DFT+U)校正(包括Spin-Orbit耦合以及HSE06杂交功能),使用密度函数理论进行了第一原理来研究BIG的结构,电子和磁性。我们发现,电子结构中的自旋间隙的存在是由于交换和相关效应之间的相互作用以及四面体和八面体铁的晶体强度之间的相互作用。 DFT+U处理倾向于缩小由于过度定位的效应,尤其是在八面体部位,较大的U的自旋间隙。另一方面,杂种功能确认了光学测量所预期的传导带铁状态中三个自旋间隙的发生。还获得了与O p和bi s的单型混合物相关的价带顶部的强交换分裂。以前未观察到其他基于铁的石榴石,例如Yttrium Iron石榴石。随之而来的是,通过在BI地点Ca取代获得的孔掺杂导致在费米能量的全自旋极化密度。这项工作有助于更多地阐明对BIG的性质的理论理解,并为使用先进的许多身体计算开辟了途径,以预测BIG中的磁光耦合效应,以直接与实验测量进行比较。

Bismuth iron garnet (BIG), i.e. Bi3Fe5O12, is a strong ferrimagnet that also possess outstanding magneto-optical properties such as the largest known Faraday rotation. These properties are related with the distribution of magnetic moments on octahedral and tetrahedral sites, the presence of spin gaps in the density of state and a strong spin-orbit coupling. In this work, first-principles ab initio calculations are performed to study the structural, electronic and magnetic properties of BIG using Density Functional Theory with Hubbard+U (DFT+U) correction including spin-orbit coupling and HSE06 hybrid functional. We found that the presence of spin gaps in the electronic structure results from the interplay between exchange and correlation effects and the crystal field strengths for tetrahedral and octahedral iron sublattices. The DFT+U treatment tends to close the spin-gaps for larger U due to over-localization effects, notably in the octahedral site. On the other hand, the hybrid functional confirms the occurrences of three spin gaps in the iron states of the conduction band as expected from optical measurements. A strong exchange splitting at the top of the valence bands associated with a lone-pair type mixture of O p and Bi s,p states is also obtained. Similar exchange splitting was not previously observed for other iron based garnets, such as for yttrium iron garnet. It follows that hole doping, as obtained by Ca substitution at Bi sites, results in a full spin polarized density at the Fermi energy. This work helps to shed more light on the theoretical comprehension of the properties of BIG and opens the route towards the use of advanced Many Body calculations to predict the magneto-optical coupling effects in BIG in a direct comparison with the experimental measurements.

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