Effect of Doping on the Electronic Structure of the Earth's Lower Mantle Compounds: FeXO with X = C, Al, Si.

The effect of the mutual doping of C, Si, and Al atoms on the electronic structure and magnetic properties of FeXO (X = C, Al, Si) compounds, which are constituent compounds of the Earth's lower mantle, was studied. In our first principles calculations, it was found that doping with carbon for both FeSiO and FeAlO leads to the transition of the compound from a half-metallic state to a metallic one. The values of the magnetic moments of Fe were obtained for pure and doped compounds.