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RHOMBOHEDRAL NIOBIUM MONOXIDE: THEORETICALLY PREDICTED HIGH- PRESSURE PHASE NbO

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Abstract

The crystal structure of the NbO compound can be described as a vacancy-ordered derivative of the NaCl (B1) structure type with a concentration of structural vacancies of 25 at.% simultaneously in two sublattices. It was previously supposed that as the pressure increased, the vacancy-free NbO crystal with the B1 structure stabilized. In this work, effects of the pressure and the concentration of vacancies on the NbO structure are investigated by density functional theory methods. A new vacancy-free NbO phase with the rhombohedral crystal structure is found, its thermodynamic stability is evaluated, and the electronic structure is analyzed. It is demonstrated that with an increase in the pressure, rhombohedral NbO must be enthalpically stabilized rather than the vacancy-free NbO phase with the B1 structure.

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Funding

The work was supported by the Russian Science Foundation (project No. 19-73-20012) at the Institute of Solid State Chemistry, Ural Branch, Russian Academy of Sciences.

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Authors and Affiliations

  1. Institute of Solid State Chemistry, Ural Branch, Russian Academy of Sciences, Ekaterinburg, Russia

    I. S. Popov, I. R. Shein, A. A. Valeeva & A. N. Enyashin

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  1. I. S. Popov
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  2. I. R. Shein
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  3. A. A. Valeeva
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  4. A. N. Enyashin
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Correspondence to I. S. Popov.

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Russian Text © The Author(s), 2022, published in Zhurnal Strukturnoi Khimii, 2022, Vol. 63, No. 10, 99671.https://doi.org/10.26902/JSC_id99671

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Popov, I.S., Shein, I.R., Valeeva, A.A. et al. RHOMBOHEDRAL NIOBIUM MONOXIDE: THEORETICALLY PREDICTED HIGH- PRESSURE PHASE NbO. J Struct Chem 63, 1639–1648 (2022). https://doi.org/10.1134/S0022476622100109

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