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Study on d~0 Ferromagnetism in ZnO

Author: LiuXiaoTong
Tutor: ZuoYu
School: Jilin University
Course: Condensed Matter Physics
Keywords: ZnO Defect First-principles Density functional theory Ferromagnetic Doping Diluted magnetic semiconductors
CLC: O482.52
Type: Master's thesis
Year: 2009
Downloads: 181
Quote: 0
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Abstract


Instead of the transition metal magnetic ion -doped semiconductor materials contain unfilled d or f shell transition metals or rare earth magnetic ion problem of the origin of ferromagnetism and looking for non-magnetic ion diluted magnetic semiconductors become magnetic study of hot problems. In this paper, first-principles calculation based on density functional theory , using the the VASP package developed by the Vienna University of Technology , contain vacancy ZnO system , the non-magnetic p states of light elements (LE) -doped ZnO system were studied by theoretical calculation the electronic structure and magnetic properties ( including C - doped ZnO , N - doped ZnO and P- doped ZnO three systems ) . : Containing an O vacancy system containing the results of the calculation of the vacancy of ZnO is not magnetic , which contain the Zn vacancy system having magnetic , most of the magnetic moments from the Zn vacancy nearest neighbor to the O atom of the p electron . With the increase of the distance between the Zn vacancy , the energy of the system decreases , indicating that the Zn vacancy farther apart ZnO system more stable Zn vacancy is not easy aggregation , suitable for the average distribution . Different distance calculation case , the the Zn vacancy magnetic moment in the ferromagnetic and antiferromagnetic coupling results showed that the ferromagnetic coupling energy than the energy of the anti-ferromagnetic coupling is low , and thus stable Zn vacancy magnetic moments of the ferromagnetic coupling state . These results suggest that : ZnO ferromagnetism may originate from the ferromagnetic coupling between the zinc vacancy magnetic moment . Doped ZnO system of non-magnetic p states of light elements (LE) calculation results show that : when When LE incorporation of ZnO alternative O , it is the spin polarization , pp hybrid ferromagnetic interaction LE ion magnetic moment coupling action, these hybrid ultimately lead to the formation of a stable ferromagnetic coupling between the LE ion concentration in . The ferromagnetism can be achieved with relatively low doping concentration to avoid or mitigate traditional ZnO dilute magnetic semiconductor clusters problem . Therefore , LE -doped ZnO dilute magnetic semiconductor materials have broad application prospects .

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CLC: > Mathematical sciences and chemical > Physics > Solid State Physics > Solid nature of the > Magnetic properties > All kinds of magnetic
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