Regensburg 2007 – scientific programme

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MA: Fachverband Magnetismus

MA 15: Poster:ThinFilms(1-33),Transp.(34-49),ExchBias(50-56),
Spindynamics(57-70),Micro-nanostr.Mat.(71-82),
Particles/Clust.(83-88), Mag.Imag./Surface(89-96),
Spinelectronics(97-109), Theory/Micromag.(110-116),
Spinstruct/Phasetr.(117-128),Magn.Mat.(129-139),
Aniso.+Measuring(140-145), MolMag.(146-152),
MSMA(153-156)

MA 15.129: Poster

Tuesday, March 27, 2007, 15:00–19:00, Poster A

Electronic and magnetic structure of cuprous oxide (Cu₂O) doped with Mn, Fe, Co, and Ni: A DFT study — Martin Sieberer, Josef Redinger, and •Peter Mohn — Center for Computational Materials Science, Technical University of Vienna, Austria

We investigate the effect of transition metal (TM) substitution in cuprous oxide Cu₂O on the basis of ab-initio calculations employing density functional theory (GGA+U). By using the supercell approach we study the effect of substituting Cu by Mn, Fe, Co, and Ni, assuming both, low TM concentrations (3.2 %) in a cubic geometry and higher TM concentrations (9.1 %) in a trigonal set-up. For the elements Mn and Co magnetic exchange constants up to the fifth nearest neighbor are calculated, assuming both cases, perfect Mn/Co:Cu₂O as well as defects in the host like single copper and oxygen vacancies. Our results clearly show the importance of defects in these materials and thus offer an explanation for various, seemingly opposed experimental results.