Dresden 2011 – wissenschaftliches Programm

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KR: Fachgruppe Kristallographie

KR 5: Poster Multiferroics (Joint Session of MA, DF, DS, KR, TT)

KR 5.59: Poster

Dienstag, 15. März 2011, 10:45–13:00, P2

DFT modeling of point defects in strontium titanate — •Ider Ronneberger, Matthias Zschornak, and Sibylle Gemming — Institut für Ionenstrahlphysik und Materialforschung, Helmholtz-Zentrum Dresden-Rossendorf (HZDR), D-01314 Dresden, Germany

Multiferroics, which simultaneously exhibit at least 2 ferroic properties, are considered as novel materials with promising technological applications, e.g. as sensor or switching element. A possible candidate for such materials is strontium titanate, doped with magnetic point defects. In our research we studied 2 x 2 x 2 supercells of strontium titanate defect structures with DFT. As defects we considered the substitution of Ti by the transition metals Fe, Mn and V as single impurities and in combination with oxygen vacancies. From the electron density calculations we derive structural deformations, charge transfer and magnetic properties. Stability is discussed in terms of formation energies of the defects.