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Structural, electronic, mechanical, and magnetic properties and relative stability of polymorphic modifications of ReN2 from Ab initio calculation data

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Abstract

A comparative analysis of the structural, electronic, mechanical, and magnetic properties and relative stability has been carried out in terms of ab initio calculations for four possible polymorphic modifications of rhenium dinitride, whose nonmetallic lattices contain both individual nitrogen atoms and dimers N2. It has been found that the recently synthesized hexagonal polymorph ReN2 (structural type 2H-MoS2) is a weak d 0 magnet in which the magnetic state is formed due to spin splitting of N 2p states.

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Authors and Affiliations

  1. Institute of Solid State Chemistry, Ural Branch of the Russian Academy of Sciences, ul. Pervomaiskaya 91, Yekaterinburg, 620990, Russia

    I. R. Shein, A. N. Enyashin & A. L. Ivanovskii

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  1. I. R. Shein
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  2. A. N. Enyashin
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  3. A. L. Ivanovskii
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Correspondence to A. L. Ivanovskii.

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Original Russian Text © I.R. Shein, A.N. Enyashin, A.L. Ivanovskii, 2013, published in Fizika Tverdogo Tela, 2013, Vol. 55, No. 9, pp. 1709–1713.

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Shein, I.R., Enyashin, A.N. & Ivanovskii, A.L. Structural, electronic, mechanical, and magnetic properties and relative stability of polymorphic modifications of ReN2 from Ab initio calculation data. Phys. Solid State 55, 1821–1825 (2013). https://doi.org/10.1134/S106378341309028X

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