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All-Magnetic Slabs and Multiferroism in (Bi2–xO2)(MF4) Aurivillius Oxyfluorides (M = Fe and Ni)
Chemistry of Materials ( IF 7.2 ) Pub Date : 2022-06-09 , DOI: 10.1021/acs.chemmater.2c01213 Olivier Mentré 1 , Miguel A. Juárez-Rosete 1 , Marie Colmont 1 , Clemens Ritter 2 , François Fauth 3 , Mathieu Duttine 4 , Marielle Huvé 1 , Christine Terryn 5 , Victor Duffort 1 , Ángel M. Arévalo-López 1
Chemistry of Materials ( IF 7.2 ) Pub Date : 2022-06-09 , DOI: 10.1021/acs.chemmater.2c01213 Olivier Mentré 1 , Miguel A. Juárez-Rosete 1 , Marie Colmont 1 , Clemens Ritter 2 , François Fauth 3 , Mathieu Duttine 4 , Marielle Huvé 1 , Christine Terryn 5 , Victor Duffort 1 , Ángel M. Arévalo-López 1
Affiliation
The Aurivillius-layered compounds with a predominant fraction of paramagnetic transition metals are an emerging playground for the discovery of magnetoelectric or multiferroic compounds. This aim was recently achieved by incorporating F– anions in the perovskite layer of the (Bi2O2)(CoF4) compound, only described so far in a disordered model (unit cell: ap, ap, c). Here, we report the investigation on the representative compounds (Bi2O2)(MF4) (M = Fe and Ni) using single crystal, synchrotron, neutron, and electron diffraction. These reveal that the crystallographic average cell (√2 × ap, √2 × ap, c) is orthorhombic, polar, and accompanied by versatile (in)commensurate modulations. The supercell model was fully refined for (Bi2–xO2)(FeF4) [q = (0, 1/2, 0)] in the P2111 polar space group with transverse Fe-displacements relative to q. Bi deficiency is compensated by a mixed Fe∼2.5+ valence, but the ideal stoichiometry is preserved for (Bi2O2)(NiF4). Both compounds are antiferromagnetic below TN = 89 K (Fe) and 45 K (Ni), with moments lying in the (ac) plane and a weak ferromagnetic component along the b-axis. Density functional theory calculations validate a strongly anisotropic distribution of magnetic exchanges (Jab/Jc > 10). A broad anomaly on the dielectric constant at TN and a polarization loop at room temperature were obtained on (Bi2–xO2)(FeF4) single crystals, revealing multiferroism with magnetoelectric couplings.
中文翻译:
(Bi2–xO2)(MF4) Aurivillius Oxyfluorides (M = Fe 和 Ni) 中的全磁板和多铁性
具有主要部分顺磁性过渡金属的Aurivillius层状化合物是发现磁电或多铁化合物的新兴领域。最近通过在 (Bi 2 O 2 )(CoF 4 ) 化合物的钙钛矿层中加入 F -阴离子来实现这一目标,迄今为止仅在无序模型(晶胞:a p,a p,c)中进行了描述。在这里,我们报告了对代表性化合物(Bi 2 O 2)(M F 4)(M= Fe 和 Ni) 使用单晶、同步加速器、中子和电子衍射。这些揭示了晶体学平均晶胞 (√2 × a p , √2 × a p , c ) 是正交的、极性的,并伴随着通用的(不)相称的调制。对于P 2 1 11 极性空间群中的 (Bi 2– x O 2 )(FeF 4 ) [ q = (0, 1/2, 0)] ,超级胞模型得到了充分的改进,具有相对于q的横向 Fe 位移。Bi 缺乏被混合的 Fe ∼2.5+价补偿,但理想的化学计量比(Bi 2O 2 )(NiF 4 )。两种化合物在T N = 89 K (Fe) 和 45 K (Ni) 以下都是反铁磁性的,其矩位于 ( ac ) 平面内,沿b轴具有弱铁磁分量。密度泛函理论计算验证了磁交换的强各向异性分布 ( J ab / J c > 10)。在 (Bi 2– x O 2 )(FeF 4 ) 单晶上获得了T N处介电常数的广泛异常和室温下的极化回路,揭示了具有磁电耦合的多铁性。
更新日期:2022-06-09
中文翻译:
(Bi2–xO2)(MF4) Aurivillius Oxyfluorides (M = Fe 和 Ni) 中的全磁板和多铁性
具有主要部分顺磁性过渡金属的Aurivillius层状化合物是发现磁电或多铁化合物的新兴领域。最近通过在 (Bi 2 O 2 )(CoF 4 ) 化合物的钙钛矿层中加入 F -阴离子来实现这一目标,迄今为止仅在无序模型(晶胞:a p,a p,c)中进行了描述。在这里,我们报告了对代表性化合物(Bi 2 O 2)(M F 4)(M= Fe 和 Ni) 使用单晶、同步加速器、中子和电子衍射。这些揭示了晶体学平均晶胞 (√2 × a p , √2 × a p , c ) 是正交的、极性的,并伴随着通用的(不)相称的调制。对于P 2 1 11 极性空间群中的 (Bi 2– x O 2 )(FeF 4 ) [ q = (0, 1/2, 0)] ,超级胞模型得到了充分的改进,具有相对于q的横向 Fe 位移。Bi 缺乏被混合的 Fe ∼2.5+价补偿,但理想的化学计量比(Bi 2O 2 )(NiF 4 )。两种化合物在T N = 89 K (Fe) 和 45 K (Ni) 以下都是反铁磁性的,其矩位于 ( ac ) 平面内,沿b轴具有弱铁磁分量。密度泛函理论计算验证了磁交换的强各向异性分布 ( J ab / J c > 10)。在 (Bi 2– x O 2 )(FeF 4 ) 单晶上获得了T N处介电常数的广泛异常和室温下的极化回路,揭示了具有磁电耦合的多铁性。