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 (EF). The total
magnetic moment was found to be 2.00 µB, which is an integer value,
as expected for half-metallic ferromagnets. The large
half-metallic gaps and the location of EF were found to be nearly independent of the
lattice constants for RaC and BeC.
The compound BeC is expected to be purely metallic,
as EF
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