Electronic and magnetic properties of metal-organic polymers with 4d and 5d-transition metal ions

JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS

卷:537

Article

Denawi, Hassan^1,2  Abel, Mathieu¹  Siri, Olivier³  Hayn, Roland¹ 

[1] Aix Marseille Univ, CNRS, IM2NP UMR 7334, F-13397 Marseille, France

[2] Univ Pau & Pays Adour, CNRS, IPREM UMR 5254, F-64000 Pau, France

[3] Aix Marseille Univ, CNRS, CINAM, UMR 7325, Campus Luminy, F-13288 Marseille, France

关键词: Metal-organic polymers;    Magnetic anisotropy energy;    Magnetic semiconductor;    Magnetic molecular memory;   

DOI  :  10.1016/j.jmmm.2021.168183

来源: Elsevier

【 摘 要 】

The electronic and magnetic properties of one-dimensional polymers of zwitterionic quinone (ZQ) molecules with 4d and 5d transition metals (TM) are studied using density functional calculations. We present the results of first-principle calculations for the electronic and magnetic properties, including the magnetic anisotropy energy (MAE) of selected 4d- and 5d-ZQ polymers, using the Vienna Ab-initio Simulation Package (VASP). In particular, a pronounced magnetic character is found for TM-ZQ polymers with the TM ions Mo, Ru, Rh, Ag, Re, and Ir, having local magnetic moments between 1 and 4 mu B and ferromagnetic or antiferromagnetic nearest neighbor exchanges. The large values of spin-orbit coupling lead to high magnetic anisotropy energies (MAE) especially for Rh-ZQ and Re-ZQ, exceeding the MAE of its 3d counterparts considerably. All investigated TM-ZQ polymer chains were found to be spin-polarized semiconductors, which make them, together with the high MAE, excellent candidate materials for spintronics.

【 授权许可】

Free