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Magnetoelectric interactions in Mn- and Co-doped incipient ferroelectrics from density functional calculations

Abstract:

We study the interactions between Mn impurities substituting for different cations in the incipient ferroelectric perovskites SrTiO 3 and KTaO 3. Using the LSDA+ U, we show that magnetic interactions J between off-centered Mn A2+ ions substituting for Sr in SrTiO3 and inducing ferroelectric instability in the system is negligible. For the nearest and next nearest neighbours | J AA /kB | < 5 K. The calculations for KTaO3 with Mn in K site show the stability of Mn in off-central positions shifted by 0.7 Å along the cubic axes. We have obtained that there is only one potential well for MnA located near a MnB in KTaO 3:Mn. It corresponds to Mn A shift towards the Mn B by 0.8 Å. We pbkp_redict that Co substituting for Sr in SrTiO 3 should be stable in off-central positions shifted by 1.0 Å along a cubic axis. Copyright © Taylor & Francis Group, LLC.