Abstract
The effect of the mutual doping of C, Si, and Al atoms on the electronic structure and magnetic properties of FeXO3 (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 FeSiO3 and FeAlO3 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 FeXO3 (X = C, Al, Si), the obtained magnetic moment values were found to be in a good agreement with the known experimental data.
Highlights
The Earth’s mantle contains a huge amount of minerals of various compositions, and most of it, usually called the Earth’s lower mantle, is mainly composed of silicate perovskite (Mg,Fe)(Si,Al)O3 [1]
We present the results of first principles calculations of the electronic structures of the compounds FeCO3, FeAlO3 and FeSiO3
It was found that doping with carbon for both FeSiO3 and FeAlO3 leads to the appearance of a nonzero density of states at the Fermi level for the majority spin projection, which should correspond to the transition of the compound from the semi-metallic state to the metallic one
Summary
The Earth’s mantle contains a huge amount of minerals of various compositions, and most of it, usually called the Earth’s lower mantle, is mainly composed of silicate perovskite (Mg,Fe)(Si,Al)O3 [1]. The remaining 10% includes cubic perovskite CaSiO3 (about 5%), as well as a solid solution (Mg,Fe)SiO3 ·Al2 O3 , iron-containing carbonates (Mg,Fe)CO3 , Ca-ferrite (NaAlSiO4 ) and other oxide phases containing Si, Ca, Na, K, Al and Fe [3] These compounds were formed as a result of thermobaric reactions, and are under conditions of gigantic compression, which determines the features of their magnetic and electronic states. Iron-containing carbonates (Mg,Fe)CO3 can play an important role in the carbon cycle of the Earth’s mantle and the entire planet [23] Their properties, including those under pressure, carbonates need an adequate description. Earth’s mantle andcrystallizes the entire planet [23] Their properties, including those under needof ancompositions adequate description.
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