First-principles calculations of magnetic properties for CdCrO2 under pressure

Abstract By employing the first-principles method of the full potential linear augmented plane waves plus the local orbitals (FP− L /APW+lo) within the generalized gradient approximation for the exchange and correlation potential, the structural, electronic, and magnetic properties of chalcopyrite compound CdCrO 2 are investigated. In order to take into account the strong on-site Coulomb interaction, we also performed the generalized gradient approximation plus the Hubbard correlation terms. We systematically study how the exchange interactions and magnetic moments of CdCrO 2 are affected by the different choice of U as well as the exchange correlation potential. We have also carried out the pressure effect on the magnetic properties.