Half-metallic ferromagnetism of RbSe and CsTe compounds: A density functional theory study

Abstract

We investigate the electronic structures and magnetic properties of RbSe and CsTe compounds in CsCl, RS and ZB structures by using density functional theory calculation. It is shown that these two compounds exhibit half-metallic ferromagnetism with an integer magnetic moment of 1.00 μB per formula unit in all the three structures. Total energy calculations indicate the CsCl phase is more stable than the other two phases. We investigate these two compounds with CsCl structure in detail. The ferromagnetism results mainly from the spin-polarization of p states of anion Se (Te) for the two compounds.