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arXiv · 1008.3525

Charge-induced spin polarization in non-magnetic organic molecule Alq$_{3}$

Kartick Tarafder·Biplab Sanyal·Peter M. Oppeneer
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Abstract

Electrical injection in organic semiconductors is a key prerequisite for the realization of organic spintronics. Using density-functional theory calculations we report the effect of electron transfer into the organic molecule Alq$_3$. Our first-principles simulations show that electron injection spontaneously spin-polarizes non-magnetic Alq$_3$ with a magnetic moment linearly increasing with induced charge. An asymmetry of the Al--N bond lengths leads to an asymmetric distribution of injected charge over the molecule. The spin-polarization arises from a filling of dominantly the nitrogen $p_z$ orbitals in the molecule's LUMO together with ferromagnetic coupling of the spins on the quinoline rings.

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Kartick Tarafder, Biplab Sanyal, Peter M. Oppeneer. 2010-08-20. Charge-induced spin polarization in non-magnetic organic molecule Alq$_{3}$. https://doi.org/10.1103/physrevb.82.060413

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