S 53 Shein, I. R. Energy-band structure of the A(Sn1-xMx)O3 (A = Ca, Sr, Ba; M = Mn, Fe, Co) perovskite-type phases: A search for new magnetic semimetals [Text] / I. R. Shein, V. L. Kozhevnikov, A. L. Ivanovskii // Semiconductors. - 2006. - Vol. 40, № 11. - P1261-1265. - Bibliogr. : p. 1265 (19 ref.) Рубрики: ХИМИЧЕСКИЕ НАУКИ Кл.слова (ненормированные): ПЕРОВСКИТОПОДОБНЫЕ ОКСИДЫ -- ЭЛЕКТРОМАГНИТНЫЕ СВОЙСТВА Аннотация: The full-potential LAPW method in the local spin-density approximation (LSDA) is applied to the theoretical search for new magnetic semimetals on the basis of a nonmagnetic SrSnO3 semiconductor doped with magnetic ions M = Mn, Fe, Co. It is found that, in contrast to Sr2SnMnO6 (a ferromagnetic semiconductor) and Sr2SnCoO6(a ferromagnetic metal), Sr2SnFeO6 perovskite is a ferromagnetic semimetal: its electronic spectrum has a band gap (~0.7 eV) for the low-spin subsystem and is metal-type for the high-spin subsystem. For isoelectronic analogs SrSnO3 –CaSnO3 and BaSnO 3, it is shown that their doping by iron (Ca2SnFeO6 and Ba2SnFeO6 compositions) also makes it possible to realize the semimetal state of these systems. It is assumed that A(Sn1 –xFex)O3(A = Ca, Sr, Ba) solid solutions can become the first representatives of a new group of materials for spin electronics Полный текст |