Abstract
Using the full-potential linearized augmented plane-wave (FP-LAPW) method with the generalized gradient approximation (GGA) for the exchange-correlation potential, we studied spin polarization induced by replacement of oxygen atoms by non-magnetic 2p impurities (B, C and N) in non-magnetic cubic SrMO 3 perovskites, where M=Ti, Zr and Sn. The results show that the magnetization may appear because of the spin–split impurity bands inside the energy gap of the insulating SrMO 3 matrix. Large magnetic moments are found for the impurity centers. Smaller magnetic moments are induced on the oxygen atoms around impurities. It is shown that SrTiO 3:C and SrSnO 3:C should be magnetic semiconductors while other compounds in this series (SrTiO 3:B, SrTiO 3:N and SrZrO 3:C) are expected to exhibit magnetic half-metallic or pseudo-half-metallic properties.
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