Ferromagnetism in d0 Binary Compounds MC (M = Be, Mg, Ca, Sr, Ba and Ra): A Modified Becke Johnson Potential Study

Abstract

We have performed the FP-LAPW calculation based on the density functional theory (DFT) to study the electronic and magnetic properties of binary compounds MC (M = Be, Mg, Ca, Sr, Ba and Ra). The density of states (DOS) and band structures were studied to understand the electronic properties. We have employed an orbital independent semilocal exchange potential called modified Becke Johnson (mBJ) which includes a large proportion of electrons residing in the intestinal regions. Thus the information obtained from mBJ is more accurate as compared to conventional DFTs (GGA/LDA) as their potential is electron orbital dependent. Among the systems under our investigation CaC, SrC, BaC and RaC has given the 100% spin polarization at Fermi energy (EF) within GGA whereas mBJ open a gap for all the systems. The total magnetic moment was found to be 2.00 B which is an integer value as expected for the HMF systems. The large half metallic gaps and location of EF was found to be robust with respect to lattice constants in RaC and BeC