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

Chem. Met. Alloys 7 (2014) 160-168

https://doi.org/10.30970/cma7.0288

D.P. RAI, SANDEEP, A. SHANKAR, M.P. GHIMIRE, R. KHENATA, R.K. THAPA

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.

Band structure of MgC

Keywords

Alloys / Intermetallic compounds / First-principles calculations / Half metal / Spin polarization / Electronic structure