Half-metallic ferromagnetism in the hypothetical RbN and CsN compounds: First-principles calculations

We report a first-principles study of the hypothetical RbN and CsN compounds. The spin-polarized calculations indicate that these materials are half-metallic ferromagnets and exhibit an integer magnetic moment of 2μB. The most important property in these alkaline metal nitrides is that the half-metallicity is originated from the polarization of the p-N orbitals not present in the conventional transition metal or rare earth nitrides. We find also that the half-metallicity is maintained in the zinc-blende structure on a wide range of lattice constant. This offers the possibility to growth such materials on various semiconductor substrates.

► We perform first-principles calculations on the magnetic properties of RbN and CsN. ► These hypothetical compounds are half-metal ferromagnets in their stable structure. ► The magnetism is due to the polarization of holes at the p-N states. ► The half-metallicity is maintained in the zinc-blende structure.