Spin Polarization Properties of Na Doped Meridianal Tris(8-Hydroxyquinoline) Aluminum Studied by First Principles Calculations
REN Jun-Feng** , YUAN Xiao-Bo, HU Gui-Chao
College of Physics and Electronics, Shandong Normal University, Jinan 250014
Abstract ：We theoretically investigate the electronic structure and spin polarization properties of Na-doped meridianal tris(8-hydroxyquinoline) aluminum (Alq3 ) by first principles calculations. It is found that the spin density is distributed mainly in the Alq3 part in the Alq3 :Na complex. Electron charge transfer takes place from the Na atom to the Alq3 molecule, which induces asymmetric changing of the molecule bond lengths, thus the spin density distribution becomes asymmetric. Spin polarization of the complex originates from the preferable filling of the spin-split nitrogen and carbon p -orbitals because of the different bond length changes of the Alq3 molecule upon Na doping.
收稿日期: 2013-11-28
出版日期: 2014-03-25
:
85.75.-d
(Magnetoelectronics; spintronics: devices exploiting spin polarized transport or integrated magnetic fields)
73.61.Ph
(Polymers; organic compounds)
71.15.Mb
(Density functional theory, local density approximation, gradient and other corrections)
31.15.-p
(Calculations and mathematical techniques in atomic and molecular physics)
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2014, Vol. 31 
