First-principles study on the magnetic properties of six potential half-metallic ferromagnets: alkaline-earth (Ca, Sr) doped XC (X=Si, Ge, Sn)

TL;DR

This study uses first-principles calculations to predict the magnetic properties of six alkaline-earth doped half-metallic ferromagnets with zinc-blende structure, highlighting their potential for spintronic applications.

Contribution

It introduces a theoretical prediction of new half-metallic ferromagnets with alkaline-earth doping, showing their magnetic properties and potential high Curie temperatures.

Findings

All compounds have integer magnetic moments of 2.00 μB.

They possess wide spin gaps and potential high Curie temperatures.

Alkaline-earth doping induces spin polarization and half-metallicity.

Abstract

Six half-metallic ferromagnets X0.75Y0.25C (X=Si, Ge, Sn and Y =Ca and Sr) with zinc-blende structure, resulting from alkaline-earth (Ca, Sr) substitution for X, are predicted based on the density functional theory. The calculated total magnetic moments of these ferromagnets are all integer 2.00{\mu}B per supercell, which are one of important characters of half-metallic ferromagnets. Our calculations indicate that X0.75Y0.25C have wide spin gap and potentially have high Curie temperature. Alkaline-earth doping results in the spin-polarization and half-metallicity of these compounds. It is confirmed that the p-d exchange coupling is responsible for the ferromagnetism of X0.75Y0.25C except Sn0.75Ca0.25C.