Abstract
We study the interactions between Mn impurities substituting for different cations in the incipient ferroelectric perovskites SrTiO3 and KTaO3. Using the LSDA+ U, we show that magnetic interactions J between off-centered Mn 2+ A ions substituting for Sr in SrTiO3 and inducing ferroelectric instability in the system is negligible. For the nearest and next nearest neighbours |JAA /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 KTaO3:Mn. It corresponds to MnA shift towards the MnB by 0.8 Å. We predict that Co substituting for Sr in SrTiO3 should be stable in off-central positions shifted by 1.0 Å along a cubic axis.
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