Half-metallic ferromagnetism in the RbSe and CsTe compounds with CsCl structure: A first-principles study

TL;DR

This study uses first-principles calculations to show that RbSe and CsTe compounds in CsCl structure exhibit stable half-metallic ferromagnetism with potential for spintronic applications.

Contribution

It is the first to demonstrate half-metallic ferromagnetism in RbSe and CsTe compounds with detailed analysis of stability and electronic structure.

Findings

Both compounds show half-metallic ferromagnetism with 1 μB magnetic moment.

CsCl structure is more stable than RS and ZB structures.

Half-metallicity persists under small lattice compressions.

Abstract

We investigate the electronic structures and magnetic properties of RbSe and CsTe compounds in CsCl, RS and ZB structures by using first-principles calculation. It is shown that these two compounds exhibit half-metallic ferromagnetism with an integer magnetic moment of 1.00 $\mu_B$ per formula 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. The half-metallicities of RbSe and CsTe compounds can be preserved up to 2.5\% and 0.8\% compression of lattice constants with respect to their equilibrium lattices, respectively.