B 22 Band structure and the magnetic and elastic properties of SrFeO3 and LaFeO3 perovskites [Text] / I. R. Shein, K. I. Shein, V. L. Kozhevnikov, A. L. Ivanovskii> // Physics of the Solid State. - 2005. - Vol. 47, № 11. - P2082-2088. - Bibliogr. : p. 2087 (33 назв.) Рубрики: ХИМИЧЕСКИЕ НАУКИ Кл.слова (ненормированные): ОКСИФЕРРАТ СТРОНЦИЯ -- ОКСИФЕРРАТ ЛАНТАНА -- ПЕРОВСКИТЫ -- АНТИФЕРРОМАГНЕТИКИ Аннотация: The band structure and the magnetic and elastic characteristics of SrFeO3 and LaFeO3 perovskites with ferromagnetic and antiferromagnetic collinear spin configurations (of the A, C, and G types) are investigated using the ab initio pseudopotential method (the VASP program package) with the inclusion of the singlesite Coulomb correlations (the LSDA + U formalism). It is shown that, in the pressure range 0–50 GPa, the most stable states are the ferromagnetic metal state for the SrFeO3 compound and the antiferromagnetic insulator state of the G type for the LaFeO3 compound Полный текст |