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• W1966372562 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 ${text{Alq}}_{3}$. Our first-principles simulations show that electron injection spontaneously spin-polarizes nonmagnetic ${text{Alq}}_{3}$ 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 lowest unoccupied molecular orbital together with ferromagnetic coupling of the spins on the quinoline rings." @default.
• W1966372562 created "2016-06-24" @default.
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• W1966372562 date "2010-08-31" @default.
• W1966372562 modified "2023-10-10" @default.
• W1966372562 title "Charge-induced spin polarization in nonmagnetic organic molecule<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mrow><mml:msub><mml:mrow><mml:mtext>Alq</mml:mtext></mml:mrow><mml:mn>3</mml:mn></mml:msub></mml:mrow></mml:math>" @default.
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• W1966372562 doi "https://doi.org/10.1103/physrevb.82.060413" @default.
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