Prediction of huge magnetic anisotropy in organometallic molecules

Dependence of the MAE of OsCOT2 on the injected charge. [Display omitted] Using density functional theory, we systematically investigated the electronic configurations and magnetic properties of 5d TMCOT2 molecules. The magnetic anisotropy energies (MAEs) were calculated using the torque method. We...

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Bibliographic Details
Published in:Computational materials science 2017-07, Vol.135, p.18-21
Main Authors: Zhang, Yun, Pang, Jingman, Wang, Nenghui, Zhao, Lei, Cao, Juexian, Xu, Qiang
Format: Article
Language:English
Subjects:
Density functional theory
Magnetic anisotropy
Organometallic molecules
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Summary:Dependence of the MAE of OsCOT2 on the injected charge. [Display omitted] Using density functional theory, we systematically investigated the electronic configurations and magnetic properties of 5d TMCOT2 molecules. The magnetic anisotropy energies (MAEs) were calculated using the torque method. We found that TMCOT2 (TM=Ta, W, Re, Os and Ir) are magnetic, except for WCOT2, which are nonmagnetic. The easy axis of the magnetization of OsCOT2 molecule can be switched from in-plane to out-of-plane by means of charge injection. In particular, MAE of OsCOT2 can be enhanced to 60meV by injection of one hole, which makes it promising candidate for potential applications in spintronics and quantum computing devices.
ISSN:0927-0256
1879-0801
DOI:10.1016/j.commatsci.2017.04.001