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Evolution of Electronic Structure of GdTi0.05MnxFe0.95– xSi Compounds According to Band Calculations and Optical Investigations

  • ELECTRICAL AND MAGNETIC PROPERTIES
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Abstract

The electronic structure and optical properties of intermetallic compounds GdTi0.05MnxFe0.95 – xSi (x = 0, 0.4, 0.6, 0.95) have been investigated in this work. Spin-polarized densities of electronic states and optical conductivity spectra have been calculated by the DFT + U method, taking strong electron correlations in the 4f shell of Gd into account. The optical properties of these materials in the energy range 0.078–4.6 eV have been measured by the ellipsometric method. The nature of the quantized light absorption has been discussed, and a comparison of the experimental and theoretical spectra of the interband optical conductivity has been used. It has been shown that the change in the optical properties of the compounds when iron is substituted for manganese can be interpreted qualitatively based on the calculations of the densities of electronic states.

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Funding

The results presented in the Electronic Structure Calculation section of this work were supported by the Russian Science Foundation (project no. 18-72-10098). The experimental optical results presented in the Results and discussion section were supported by the Ministry of Science and Higher Education of the Russian Federation (themes “Electron”, No. АААА-А18-118020190098-5 and “Magnite”, No. АААА-А18-118020290129-5).

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Authors and Affiliations

  1. Mikheev Institute of Metal Physics, Ural Branch, Russian Academy of Sciences, 620108, Ekaterinburg, Russia

    Yu. V. Knyazev, L. N. Gramateeva, A. V. Lukoyanov, Yu. I. Kuz’min, A. G. Kuchin & S. P. Platonov

  2. Ural Federal University n.a. the First President of Russia B.N. Yeltsin, 620002, Ekaterinburg, Russia

    A. V. Lukoyanov

Authors
  1. Yu. V. Knyazev
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  2. L. N. Gramateeva
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  3. A. V. Lukoyanov
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  4. Yu. I. Kuz’min
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  5. A. G. Kuchin
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  6. S. P. Platonov
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Correspondence to A. V. Lukoyanov.

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Translated by T. Gapontseva

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Knyazev, Y.V., Gramateeva, L.N., Lukoyanov, A.V. et al. Evolution of Electronic Structure of GdTi0.05MnxFe0.95– xSi Compounds According to Band Calculations and Optical Investigations. Phys. Metals Metallogr. 122, 472–477 (2021). https://doi.org/10.1134/S0031918X21050070

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  • DOI: https://doi.org/10.1134/S0031918X21050070

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