Band structure and the magnetic and elastic properties of SrFeO3 and LaFeO3 perovskites

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 single-site 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. (c) 2005 Pleiades Publishing, Inc.