Effect of Doping on the Electronic Structure of the Earth’s Lower Mantle Compounds: FeXO(3) 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(3) (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(3) and FeAlO(3) 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. For the doped compounds, there is a tendency of the Fe magnetic moment to increase with the growth in the number of substituted ions in the case of replacing Si with C and Si for Al; on the contrary, in the case of replacing Al with C and Si, a decrease in the magnetic moment was revealed. For FeXO(3) (X = C, Al, Si), the obtained magnetic moment values were found to be in a good agreement with the known experimental data.