Santos Guilherme M, Catellani Igor B, Santos Ivair A, Guo Ruyan, Bhalla Amar S, Padilha José Eduardo, Cótica Luiz F
Department of Physics, State University of Maringá, Maringá, PR 87020-900, Brazil.
Department of Electrical and Computer Engineering, University of Texas at San Antonio, San Antonio, TX 78249, USA.
Sci Rep. 2018 Apr 23;8(1):6420. doi: 10.1038/s41598-018-24880-4.
The microscopic origin of the ferroic and multiferroic properties of AlFeO have been carefully investigated. The maximum entropy method was applied to X-ray diffraction data and ab initio density functional theory calculations in order to obtain the electron density distributions and electric polarization. The study of chemical bonds shows that the bonds between Fe(3d) and O(2p) ions are anisotropic, leading to the configuration of shorter/longer and stronger/weaker bonds. This leads to electric polarization. Density of states calculations showed a magnetic polarization as a result of a weak ferromagnetic ordering. These results unambiguously show that AlFeO is a multiferroic material and exhibits a magnetoelectric coupling at room temperature, as has already been shown by experiments.
对AlFeO的铁电和多铁性特性的微观起源进行了仔细研究。将最大熵方法应用于X射线衍射数据和从头算密度泛函理论计算，以获得电子密度分布和电极化。化学键研究表明，Fe(3d)和O(2p)离子之间的键是各向异性的，导致形成了长短不一、强弱不同的键构型。这导致了电极化。态密度计算表明，由于弱铁磁有序，存在磁极化。这些结果明确表明，AlFeO是一种多铁性材料，并且如实验已经表明的那样，在室温下表现出磁电耦合。
