Abstract
A density functional theory DFT was applied to calculate structural, electronic and magneticproperties of Alkali iron perovskites. Gradient generalized approximations GGA-PBE and GGA-WCwithin DFT were implemented in CASTEP code (Cambridge Serial Total Energy Package) to conductour calculations. Ultra-soft plane wave pseudo-potentials were used to solve Cohen-Sham equations. Forthe two materials RbFeO3 and CsFeO3, we found cubic and ferromagnetic ground states. Results indicatealso 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 compoundscandidate to utilize in spintronics technology.
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