Full-Potential Study of Half-Metallic Ferromagnetism in CdTMO2 (TM=Fe, Co and Ni)

In this work, we present an ab initio calculation for the structural, electronic and magnetic properties of CdTMO2 (TM=Fe, Co and Ni) compound. The calculations are performed by a developed full-potential augmented plane wave plus local orbitals (FP-L/APW+lo) method within the spin density functional theory. As exchange-correlation potential we used the generalized gradient approximation GGA form and GGA+U (where U is the Hubbard correlation terms). We have performed total energy calculations of these compounds in the chalcopyrite structure. We present a comparative study between the electronic structures, total and partial densities of states and local moments calculated within GGA and GGA+U. Furthermore, we predict the values of spin-exchange splitting energies Δx(d) and Δx(p-d) and exchange constants N0α and N0β produced by the transition metal 3d states. Our calculations show the half-metallic behavior of these ferromagnetic compounds.