AB-INITIO STUDY OF STRUCTURAL, ELECTRONIC AND MAGNETIC PROPERTIES OF RbFeO3AND CsFeO3 MATERIALS

Abstract

A density functional theory DFT was applied to calculate structural, electronic and magnetic properties of Alkali iron perovskites. Gradient generalized approximations GGA-PBE and GGA-WC within DFT were implemented in CASTEP code (Cambridge Serial Total Energy Package) to conduct our calculations. Ultra-soft plane wave pseudo-potentials were used to solve Cohen-Sham equations. For the two materials RbFeO3 and CsFeO3, we found cubic and ferromagnetic ground states. Results indicate also lattice parameters between 3,80A° and 3,96A° and magnetic moments between 4,45 µB and 4,57µB. Band structures showed that both materials were conductors. This work prospect that the two compounds candidate to utilize in spintronics technology.