Half-metallic behavior in non-transition metal based binary compounds XC (X = Be, Mg, Ca, Sr, Ba, and Ra): a first principles study

We have performed FP-LAPW calculations based on the density functional theory (DFT) to study the electronic and magnetic properties of hypothetical binary compounds XC (X = Be, Mg, Ca, Sr, Ba, and Ra), assuming NaCl-type structure.The density of states (DOS) and band structures were studied to understand the electronic properties.Among the systems under investigation, SrC, BaC and RaC showed 100 % spin polarization at the Fermi energy (E F ).The total magnetic moment was found to be 2.00 µ B , which is an integer value, as expected for half-metallic ferromagnets.The large half-metallic gaps and the location of E F were found to be nearly independent of the lattice constants for RaC and BeC.The compound BeC is expected to be purely metallic, as E F is passing through the uprising peak in both spins, and possess a small magnetic moment. Alloys / Intermetallic compounds / First-principles calculations / Half metal / Spin polarization / Electronic structure