M 17 Magnetism without magnetic ions in non-magnetic perovskites SrTiO3, SrZrO3 and SrSnO3 [Text] / V. V. Bannikov, I. R. Shein, V. L. Kozhevnikov, A. L. Ivanovskii // Journal of Magnetism and Magnetic Materials. - 2008. - Vol. 320, № 6. - P936-942. - Bibliogr. : p. 941-942 (46 ref.) Рубрики: ХИМИЧЕСКИЕ НАУКИ Кл.слова (ненормированные): ПЕРОВСКИТЫ -- МАГНЕТИЗМ -- ПЕРВОПРИНЦИПНЫЕ РАСЧЕТЫ Аннотация: 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 SrMO3 perovskites, where M ¼ 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 SrMO3 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 SrTiO3:C and SrSnO3:C should be magnetic semiconductors while other compounds in this series (SrTiO3:B, SrTiO3:N and SrZrO3:C) are expected to exhibit magnetic half-metallic or pseudo-half-metallic properties Полный текст |