Effect of Doping on the Electronic Structure of the Earth’s Lower Mantle Compounds: FeXO3 with X = C, Al, Si

Chernov, Evgeniy D.; Dyachenko, Alexey A.; Lukoyanov, Alexey V.

doi:10.3390/ma15031080

Open AccessArticle

Effect of Doping on the Electronic Structure of the Earth’s Lower Mantle Compounds: FeXO₃ with X = C, Al, Si

by

Evgeniy D. Chernov

^1,2

,

Alexey A. Dyachenko

^1,3

and

Alexey V. Lukoyanov

^1,2,3,*

¹

M.N. Miheev Institute of Metal Physics of Ural Branch of Russian Academy of Sciences, 620108 Ekaterinburg, Russia

²

Institute of Physics and Technology, Ural Federal University, Mira, 19, 620002 Ekaterinburg, Russia

³

Skolkovo Institute of Science and Technology, 121205 Moscow, Russia

^*

Author to whom correspondence should be addressed.

Materials 2022, 15(3), 1080; https://doi.org/10.3390/ma15031080

Submission received: 30 December 2021 / Revised: 26 January 2022 / Accepted: 28 January 2022 / Published: 29 January 2022

(This article belongs to the Special Issue Feature Papers in Materials Physics)

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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.

Keywords: electronic structure; magnetic moments; phase transitions; first principles calculations

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MDPI and ACS Style

Chernov, E.D.; Dyachenko, A.A.; Lukoyanov, A.V. Effect of Doping on the Electronic Structure of the Earth’s Lower Mantle Compounds: FeXO₃ with X = C, Al, Si. Materials 2022, 15, 1080. https://doi.org/10.3390/ma15031080

AMA Style

Chernov ED, Dyachenko AA, Lukoyanov AV. Effect of Doping on the Electronic Structure of the Earth’s Lower Mantle Compounds: FeXO₃ with X = C, Al, Si. Materials. 2022; 15(3):1080. https://doi.org/10.3390/ma15031080

Chicago/Turabian Style

Chernov, Evgeniy D., Alexey A. Dyachenko, and Alexey V. Lukoyanov. 2022. "Effect of Doping on the Electronic Structure of the Earth’s Lower Mantle Compounds: FeXO₃ with X = C, Al, Si" Materials 15, no. 3: 1080. https://doi.org/10.3390/ma15031080

APA Style

Chernov, E. D., Dyachenko, A. A., & Lukoyanov, A. V. (2022). Effect of Doping on the Electronic Structure of the Earth’s Lower Mantle Compounds: FeXO₃ with X = C, Al, Si. Materials, 15(3), 1080. https://doi.org/10.3390/ma15031080

Note that from the first issue of 2016, this journal uses article numbers instead of page numbers. See further details here.

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Effect of Doping on the Electronic Structure of the Earth’s Lower Mantle Compounds: FeXO₃ with X = C, Al, Si

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