Electronic structure and magnetic properties of Ca3Co2O6 cobaltites: Intrachain magnetic ordering

The present study is focussed on the intrachain magnetic interactions between the trigonal prismatic (TP) and octahedral (OCT) Co sites in Ca3Co2O6 cobaltites from their electronic structure determined using the first principle full potential linearized augmented plane wave method within the GGA+U approximation. The occurence of various magnetic solutions as a function of the Coulomb integral U of the GGA+U approach is investigated. Various magnetic configurations, corresponding to different total magnetization, are found only when the insulating state is reached for U > 2.5 eV and the most stable solution corresponds to a magnetic spin moment on the TP (respectively OCT) site around 2.6 (respectively 1) Bohr magneton.