Magnetism in Rb${}_x$Sr${}_{1-x}$C novel alloy

Abstract

We report a study on the electronic and magnetic properties of a novel Rb${}_x$Sr${}_{1-x}$C alloy. We find that the variation of the lattice parameter as function of Rb composition exhibits a deviation from the Vegard's law of about 0.4 Å. The total energy results predict a ferromagnetic ordering for Sr-rich alloy, and antiferromagnetic ordering for RbC-rich alloy with a total magnetic moment ranging from 2 to 3${\mu }_{\text{B}}$ per cation. As for the parent compounds, RbC and SrC, the origin of magnetism arises from the polarization of the carbon $p$-orbitals. From the spin-polarized calculations, we note that the half-metallicity in the Rb${}_x$Sr${}_{1-x}$C alloy is confirmed for $x<0.875$. On the other hand, a direct band gap is observed in the semiconducting spin part, in contrast to the pure parent compounds.

8 pages, 6 figures

References in corpus (3)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Electronic structure and magnetism in M(=IA, IIA)C compounds with the rocksalt structure
• Breakdown of half-metallic ferromagnetism in zinc-blende II-V compounds

Cited by in corpus (1)

• Phase stability and structural properties of the K${}_x$Ca${}_{1-x}$N novel ferromagnetic alloy from first-principles