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Compressibility of Sodium Amide and the Effect of Pressure on its Electronic Properties

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Abstract

The effect of pressure on the structure and electronic properties of the α-phase of sodium amide is studied by ab initio calculations based on the density functional theory. Linear compressibilities of α-NaNH2 are calculated, and thus, the negative linear compressibility (–12 TPa–1) is found due to an increase in the ∠(N–Na–N) angle with increasing pressure. Based on the quantum topological analysis of the electron density, interatomic interactions are investigated. Changes in α-NaNH2 band gaps under pressure are calculated using the hybrid functional.

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Funding

The study was supported by the Russian Science Foundation and the Kemerovo region - Kuzbass (grant No. 22-22-20026), https://rscf.ru/project/22-22-20026/ (https://rscf.ru/en/project/22-22-20026/).

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  1. Kemerovo State University, Kemerovo, Russia

    D. V. Korabelnikov, I. A. Fedorov, N. G. Kravchenko & E. Yu. Korabelnikova

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  1. D. V. Korabelnikov
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  2. I. A. Fedorov
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  3. N. G. Kravchenko
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  4. E. Yu. Korabelnikova
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Correspondence to D. V. Korabelnikov.

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Russian Text © The Author(s), 2023, published in Zhurnal Strukturnoi Khimii, 2023, Vol. 64, No. 8, 114448.https://doi.org/10.26902/JSC_id114448

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Korabelnikov, D.V., Fedorov, I.A., Kravchenko, N.G. et al. Compressibility of Sodium Amide and the Effect of Pressure on its Electronic Properties. J Struct Chem 64, 1461–1469 (2023). https://doi.org/10.1134/S0022476623080103

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