Full-potential calculation of the structural, elastic, electronic and magnetic properties of XFeO3 (X=Sr and Ba) perovskite

First-principles study of the structural, elastic, magnetic and electronic properties of the cubic perovskite SrFeO3 and BaFeO3 has been performed using the full-potential linear muffin-tin orbital (FP-LMTO) method within the local spin density approximation (LSDA). The calculated equilibrium lattice constant of SrFeO3 is in good agreement with the available theoretical results. The independent elastic constants C-ij, bulk modulus B and its pressure derivatives B', Shear modulus G, Young's modulus E and Poisson's ratio v are obtained for both compounds. From the analysis of the ratio of shear to bulk modulus, it is found that SrFO3 (BaFeO3) is ductile (brittle) in nature. Band structures, total and partial densities of states show that the orbitals formed by Fe-O band have a primary importance in the determination of the electronic properties of the studied compounds. The calculated magnetic properties show that the magnetic moment of Fe is much higher and the contribution of the (Sr, Ba) and O elements to the magnetic moment is negligible. (C) 2010 Elsevier B.V. All rights reserved.