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Dimensionality-Driven Evolution of Electronic Structure and Transport Properties in Pressure-Induced Phases of Ca2N Electride

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We investigate how a change in dimensionality of interstitial electronic states in the Ca2N electride influences its electronic structure and transport properties. Employing the Maximally Localized Wannier Functions (MLWF) approach, we successfully describe the interstitial quasi-atomic states (ISQ) located in non-nuclear Wyckoff positions between Ca atoms. This allowed us to conclude that the electride subsystem is responsible for the formation of a band structure in the vicinity of the Fermi level in all Ca2N phases observed under pressure. Using the obtained MLWF basis, we calculate the electronic and thermal conductivity, along with the Seebeck coefficient, by solving the semi-classical Boltzmann transport equations. The results achieved permit the conclusion that the counterintuitive increase in resistance under pressure observed experimentally is attributed to enhanced localization of interstitial electronic states through electride subspace dimensionality transformations. We also established a substantial anisotropy in the transport properties within the 2D phase and found that the conductivity inside the plane of the electride layers is provided by electrons, while along the direction normal to the layers, holes become the majority carriers.

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Funding

The DFT and MLWF parts of the study were supported by the Russian Science Foundation (project no. 19-72-30043). The results of solving the Boltzmann transport equations were obtained within the state assignment of the Ministry of Science and Higher Education of the Russian Federation on the theme “Electron” no. 122021000039-4, which was carried out within the framework of the youth project of the IPM Ural Branch of the Russian Academy of Sciences no. 22-7.

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Authors and Affiliations

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

    M. A. Mazannikova, Dm. M. Korotin, V. I. Anisimov & D. Y. Novoselov

  2. Skolkovo Institute of Science and Technology, 121205, Moscow, Russia

    M. A. Mazannikova, Dm. M. Korotin, V. I. Anisimov, A. R. Oganov & D. Y. Novoselov

  3. Department of Theoretical Physics and Applied Mathematics, Ural Federal University, 620002, Yekaterinburg, Russia

    M. A. Mazannikova, V. I. Anisimov & D. Y. Novoselov

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  1. M. A. Mazannikova
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  2. Dm. M. Korotin
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  3. V. I. Anisimov
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  4. A. R. Oganov
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  5. D. Y. Novoselov
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Correspondence to M. A. Mazannikova.

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Mazannikova, M.A., Korotin, D.M., Anisimov, V.I. et al. Dimensionality-Driven Evolution of Electronic Structure and Transport Properties in Pressure-Induced Phases of Ca2N Electride. Jetp Lett. 118, 651–657 (2023). https://doi.org/10.1134/S0021364023602762

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  • DOI: https://doi.org/10.1134/S0021364023602762

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