Regensburg 2010 – wissenschaftliches Programm

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MA: Fachverband Magnetismus

MA 29: Magnetic Semiconductors I

MA 29.2: Vortrag

Donnerstag, 25. März 2010, 15:30–15:45, H22

Magnetic Effects of Defect Pairs in Zinc Oxide — •Waheed Adeagbo¹, Guntram Fischer¹, Arthur Ernst², and Wolfram Hergert¹ — ¹Institute of Physics, MLU Halle-Wittenberg, Von-Seckendorff-Platz 1, 06120 Halle, Germany — ²Max Planck Institute for Microstructure Physics, Weinberg 2, 06120 Halle, Germany

In order to gain insight into intrinsic and extrinsic d⁰-magnetic properties of defectious ZnO we have carried out ab initio calculations on various types of defects formed by substitutionally doped atoms, Zn vacancies, and doped atom and vacancy defect pairs. The doped atoms include N and H which substitute either O or Zn lattice sites. The largest magnetic moment is induced when a Zn vacancy pair is created. Our results also show that some defects that are magnetic when isolated can become non-magnetic when being near other defects. We also investigate the magnetic interaction of different defect pairs. The results of total energy calculations show in all cases the stability of ferromagnetic configurations when compared to the antiferromagnetic counterparts. This characteristic is the strongest for the Zn-Zn vacancy.