Ferromagnetism in CdO X ( X =Mn and N) with and without intrinsic point defects: A density functional theory

摘要

The purpose of this study is to further understanding of the structural, electronic, magnetic properties of CdO doped with transition metal (Mn) and non metal element (N). The calculations are performed by the developed full-potential augmented plane wave plus local orbitals method within the spin density functional theory. As exchange–correlation potential we used the generalized gradient approximation (GGA) form. Moreover, the electronic structure study for our compounds was performed with and without oxygen deficiency. We treated the ferromagnetic and antiferromagnetic states and we found that all compounds are stable in the ferromagnetic structure, and all doped materials CdO:Mn and CdO:N adopt the half metallic character. In addition, we notice that the oxygen vacancy destroyed the ferromagnetism in N doped CdO, while Mn doped CdO becomes semiconductor.